Hi
I would extract only same atoms from .trj file and save a single file every TIMESTEP
in particular I save the list of coordinates of N and all Si
How I could fix it?
regards
Alberto
P.S.:
I append part of my file
ITEM: TIMESTEP
0
ITEM: NUMBER OF ATOMS
821
ITEM: BOX BOUNDS xy xz yz pp pp pp
0.0000000000000000e+00 2.5871762000000000e+01 5.3336200000000000e-01
0.0000000000000000e+00 2.6544442000000000e+01 0.0000000000000000e+00
0.0000000000000000e+00 5.0000000000000000e+01 0.0000000000000000e+00
ITEM: ATOMS id x y z ix iy iz type element mass q
84 5.82541 1.34209 33.1545 0 0 0 1 H 1.00794 0.261
114 5.53733 4.48309 35.7935 0 0 0 6 O 15.9994 -0.642
133 5.80629 6.53179 34.3985 0 0 0 6 O 15.9994 -0.591
183 3.5373 6.49755 35.898 0 0 0 6 O 15.9994 -0.686
191 2.89456 2.99634 36.6435 0 0 0 6 O 15.9994 -0.665
193 0.50335 2.46545 36.3885 0 0 0 6 O 15.9994 -0.612
206 0.88809 4.80375 35.5135 0 0 0 6 O 15.9994 -0.63
592 5.10942 6.04974 35.757 0 0 0 8 Si 28.0855 1.287
631 1.45542 3.71914 36.562 0 0 0 8 Si 28.0855 1.332
82 4.24003 3.32443 45.4025 0 0 0 1 H 1.00794 0.311
83 2.79703 2.12727 46.1015 0 0 0 1 H 1.00794 0.276
105 5.05028 2.89202 45.1645 0 0 0 7 O 15.9994 -0.768
107 5.71038 5.18891 39.5495 0 0 0 6 O 15.9994 -0.647
110 4.48136 3.14074 38.647 0 0 0 6 O 15.9994 -0.655
132 4.5341 6.39562 41.62 0 0 0 6 O 15.9994 -0.647
145 5.65372 4.75225 43.3455 0 0 0 6 O 15.9994 -0.661
172 3.80484 0.68219 38.013 0 0 0 6 O 15.9994 -0.686
173 3.02365 1.18654 42.4865 0 0 0 6 O 15.9994 -0.658
174 0.34877 1.41827 45.6355 0 0 0 6 O 15.9994 -0.628
175 0.7853 1.83157 41.244 0 0 0 6 O 15.9994 -0.644
176 1.23941 2.84264 43.681 0 0 0 6 O 15.9994 -0.608
180 2.60264 3.57554 41.5905 0 0 0 6 O 15.9994 -0.653
182 1.13722 4.39019 37.962 0 0 0 6 O 15.9994 -0.638
187 1.92339 6.06302 41.9175 0 0 0 6 O 15.9994 -0.647
188 3.09378 5.4586 39.7625 0 0 0 6 O 15.9994 -0.664
189 2.08984 2.22867 39.0195 0 0 0 6 O 15.9994 -0.648
190 0.12474 4.27843 45.628 0 0 0 6 O 15.9994 -0.593
197 2.42493 2.99076 45.985 0 0 0 7 O 15.9994 -0.779
201 0.55893 4.61369 40.307 0 0 0 6 O 15.9994 -0.682
212 5.47057 0.15183 45.6695 0 0 0 6 O 15.9994 -0.607
215 5.58328 1.0071 41.766 0 0 0 6 O 15.9994 -0.675
586 6.16737 3.94716 44.628 0 0 0 8 Si 28.0855 1.301
593 4.52698 6.15486 40.0305 0 0 0 8 Si 28.0855 1.345
599 5.93482 3.72286 38.962 0 0 0 8 Si 28.0855 1.314
604 5.15073 6.25201 43.0915 0 0 0 8 Si 28.0855 1.367
622 0.80526 1.50082 39.668 0 0 0 8 Si 28.0855 1.344
627 1.89998 2.32556 42.297 0 0 0 8 Si 28.0855 1.31
628 0.97067 2.89839 45.2675 0 0 0 8 Si 28.0855 1.243
630 2.04922 4.8855 40.859 0 0 0 8 Si 28.0855 1.355
634 3.3401 2.23186 38.0065 0 0 0 8 Si 28.0855 1.262
638 4.20792 0.21289 41.9805 0 0 0 8 Si 28.0855 1.304
130 5.89532 11.0512 35.9365 0 0 0 6 O 15.9994 -0.64
137 5.91261 6.82962 36.917 0 0 0 6 O 15.9994 -0.661
179 2.80606 9.12147 35.942 0 0 0 6 O 15.9994 -0.646
181 0.51291 12.0206 37.0905 0 0 0 6 O 15.9994 -0.662
185 1.79503 11.3775 34.857 0 0 0 6 O 15.9994 -0.639
195 0.98265 7.45394 35.708 0 0 0 6 O 15.9994 -0.597
207 4.13676 10.0638 34.1095 0 0 0 6 O 15.9994 -0.643
208 1.56963 8.83585 33.8065 0 0 0 6 O 15.9994 -0.64
603 5.69838 10.1782 34.6255 0 0 0 8 Si 28.0855 1.293
611 6.32247 10.8843 37.4805 0 0 0 8 Si 28.0855 1.3
615 0.3141 7.86432 34.312 0 0 0 8 Si 28.0855 1.265
632 2.5773 9.93107 34.5725 0 0 0 8 Si 28.0855 1.247
633 0.49427 12.2155 35.463 0 0 0 8 Si 28.0855 1.232
637 2.43325 7.61666 36.393 0 0 0 8 Si 28.0855 1.326
26 6.20233 12.7881 32.0094 0 0 0 1 H 1.00794 0.126
109 5.07672 10.097 41.789 0 0 0 6 O 15.9994 -0.664
111 4.87885 7.48766 39.2115 0 0 0 6 O 15.9994 -0.666
121 6.38572 7.28592 43.144 0 0 0 6 O 15.9994 -0.669
131 6.21995 9.32559 37.849 0 0 0 6 O 15.9994 -0.66
148 5.28712 11.6777 38.407 0 0 0 6 O 15.9994 -0.592
155 5.87866 11.0289 45.0225 0 0 0 6 O 15.9994 -0.625
171 6.04695 7.53809 45.9265 0 0 0 6 O 15.9994 -0.66
177 0.5872 10.8123 39.5975 0 0 0 6 O 15.9994 -0.634
178 1.84607 9.57962 44.8065 0 0 0 6 O 15.9994 -0.592
184 0.67199 7.9705 43.0005 0 0 0 6 O 15.9994 -0.657
186 4.09422 12.8143 40.5235 0 0 0 6 O 15.9994 -0.668
192 2.80157 11.6979 38.452 0 0 0 6 O 15.9994 -0.641
194 4.2061 6.69238 44.325 0 0 0 6 O 15.9994 -0.646
196 3.0935 8.40769 42.065 0 0 0 6 O 15.9994 -0.662
198 1.36697 12.3689 44.3035 0 0 0 6 O 15.9994 -0.64
199 0.70948 7.04941 45.7545 0 0 0 6 O 15.9994 -0.646
200 2.11693 7.57446 37.9635 0 0 0 6 O 15.9994 -0.663
202 3.14982 8.22214 46.2755 0 0 0 6 O 15.9994 -0.661
203 1.07913 8.04376 40.3775 0 0 0 6 O 15.9994 -0.673
204 3.01497 10.8177 43.053 0 0 0 6 O 15.9994 -0.651
205 3.52503 11.7255 45.3925 0 0 0 6 O 15.9994 -0.674
209 4.58368 9.05272 44.1935 0 0 0 6 O 15.9994 -0.637
213 4.8052 12.5611 43.2415 0 0 0 6 O 15.9994 -0.632
412 1.15958 13.2077 39.4385 0 0 0 6 O 15.9994 -0.648
580 0.42222 9.57538 46.49 0 0 0 6 O 15.9994 -0.66
590 4.92366 12.2903 44.847 0 0 0 8 Si 28.0855 1.358
614 6.11871 7.7677 38.217 0 0 0 8 Si 28.0855 1.305
621 4.50718 7.906 45.329 0 0 0 8 Si 28.0855 1.298
623 1.53254 8.49051 45.956 0 0 0 8 Si 28.0855 1.252
624 3.95256 9.55998 42.7765 0 0 0 8 Si 28.0855 1.375
625 0.76316 7.79159 38.8075 0 0 0 8 Si 28.0855 1.326
626 1.70449 7.64055 41.824 0 0 0 8 Si 28.0855 1.306
629 2.36439 11.1128 44.466 0 0 0 8 Si 28.0855 1.363
635 1.22376 11.8747 38.567 0 0 0 8 Si 28.0855 1.274
636 4.06623 12.5815 38.8875 0 0 0 8 Si 28.0855 1.296
2 5.47616 13.6928 35.206 0 0 0 1 H 1.00794 0.247
749 1.72208 17.0028 36.545 0 0 0 8 Si 28.0855 1.339
62 5.99151 13.7603 34.3644 0 0 0 7 O 15.9994 -0.729
351 5.78537 17.7988 35.7135 0 0 0 6 O 15.9994 -0.642
370 6.0564 19.8621 34.3385 0 0 0 6 O 15.9994 -0.59
422 3.79397 19.8008 35.8575 0 0 0 6 O 15.9994 -0.686
430 3.15935 16.2752 36.6275 0 0 0 6 O 15.9994 -0.662
432 0.76773 15.7493 36.3825 0 0 0 6 O 15.9994 -0.607
445 1.15064 18.0845 35.4955 0 0 0 6 O 15.9994 -0.631
708 5.36608 19.3655 35.6955 0 0 0 8 Si 28.0855 1.29
24 6.54995 14.3528 31.1821 0 0 0 1 H 1.00794 0.06
93 4.51446 16.6163 45.376 0 0 0 1 H 1.00794 0.308
94 3.10905 15.4239 45.9995 0 0 0 1 H 1.00794 0.278
341 5.30855 16.1743 45.104 0 0 0 7 O 15.9994 -0.767
343 5.98052 18.4566 39.498 0 0 0 6 O 15.9994 -0.65
346 4.74528 16.4016 38.6325 0 0 0 6 O 15.9994 -0.656
369 4.81323 19.6824 41.5715 0 0 0 6 O 15.9994 -0.647
382 5.92946 18.034 43.295 0 0 0 6 O 15.9994 -0.662
410 4.05725 13.9502 37.998 0 0 0 6 O 15.9994 -0.692
411 3.28375 14.4715 42.4775 0 0 0 6 O 15.9994 -0.657
413 0.62064 14.6963 45.6165 0 0 0 6 O 15.9994 -0.629
414 1.04874 15.1189 41.229 0 0 0 6 O 15.9994 -0.644
415 1.50162 16.1319 43.6625 0 0 0 6 O 15.9994 -0.608
419 2.87407 16.8568 41.5715 0 0 0 6 O 15.9994 -0.653
421 1.40754 17.6797 37.9425 0 0 0 6 O 15.9994 -0.64
426 2.19247 19.3413 41.892 0 0 0 6 O 15.9994 -0.647
427 3.36199 18.7311 39.7325 0 0 0 6 O 15.9994 -0.664
428 2.34734 15.5105 39 0 0 0 6 O 15.9994 -0.647
429 0.3838 17.5499 45.618 0 0 0 6 O 15.9994 -0.597
436 2.69414 16.2755 45.9625 0 0 0 7 O 15.9994 -0.776
440 0.82916 17.8859 40.287 0 0 0 6 O 15.9994 -0.682
451 5.73546 13.4485 45.657 0 0 0 6 O 15.9994 -0.589
454 5.83344 14.3271 41.724 0 0 0 6 O 15.9994 -0.676
702 6.43418 17.2258 44.579 0 0 0 8 Si 28.0855 1.307
709 4.79921 19.4257 39.984 0 0 0 8 Si 28.0855 1.341
716 6.20402 16.9945 38.8965 0 0 0 8 Si 28.0855 1.311
721 5.42063 19.5327 43.047 0 0 0 8 Si 28.0855 1.367
740 1.06851 14.7789 39.655 0 0 0 8 Si 28.0855 1.345
745 2.16391 15.6124 42.2805 0 0 0 8 Si 28.0855 1.312
746 1.23801 16.178 45.2495 0 0 0 8 Si 28.0855 1.234
748 2.32006 18.1628 40.8345 0 0 0 8 Si 28.0855 1.356
752 3.59865 15.5028 37.9885 0 0 0 8 Si 28.0855 1.266
756 4.47459 13.5098 41.966 0 0 0 8 Si 28.0855 1.302
367 6.17659 24.3559 35.9115 0 0 0 6 O 15.9994 -0.645
374 6.17736 20.1316 36.859 0 0 0 6 O 15.9994 -0.661
418 3.05843 22.4128 35.929 0 0 0 6 O 15.9994 -0.644
420 0.77395 25.2897 37.084 0 0 0 6 O 15.9994 -0.666
424 2.0518 24.6611 34.842 0 0 0 6 O 15.9994 -0.645
434 1.23646 20.7416 35.687 0 0 0 6 O 15.9994 -0.599
446 4.4202 23.4011 34.069 0 0 0 6 O 15.9994 -0.643
447 1.83101 22.1213 33.7895 0 0 0 6 O 15.9994 -0.638
720 6.02902 23.5436 34.5305 0 0 0 8 Si 28.0855 1.285
729 6.591 24.1732 37.458 0 0 0 8 Si 28.0855 1.299
733 0.57263 21.1466 34.2885 0 0 0 8 Si 28.0855 1.268
750 2.83846 23.2184 34.5565 0 0 0 8 Si 28.0855 1.25
751 0.74881 25.4885 35.457 0 0 0 8 Si 28.0855 1.251
755 2.68709 20.9059 36.3705 0 0 0 8 Si 28.0855 1.329
345 5.3334 23.3756 41.768 0 0 0 6 O 15.9994 -0.664
347 5.14118 20.7575 39.1585 0 0 0 6 O 15.9994 -0.666
358 6.65509 20.5658 43.1085 0 0 0 6 O 15.9994 -0.669
368 6.48691 22.6116 37.815 0 0 0 6 O 15.9994 -0.654
385 5.54771 24.9496 38.3905 0 0 0 6 O 15.9994 -0.585
392 6.14615 24.2783 45.024 0 0 0 6 O 15.9994 -0.624
409 6.31001 20.8069 45.89 0 0 0 6 O 15.9994 -0.66
416 0.85226 24.0798 39.589 0 0 0 6 O 15.9994 -0.634
417 2.10653 22.8447 44.7955 0 0 0 6 O 15.9994 -0.592
423 0.93561 21.2419 42.9835 0 0 0 6 O 15.9994 -0.657
425 4.37094 26.0693 40.53 0 0 0 6 O 15.9994 -0.67
431 3.06486 24.9775 38.4475 0 0 0 6 O 15.9994 -0.641
433 4.47204 19.9657 44.281 0 0 0 6 O 15.9994 -0.647
435 3.35497 21.6855 42.0465 0 0 0 6 O 15.9994 -0.662
437 1.63564 25.6393 44.32 0 0 0 6 O 15.9994 -0.641
438 0.97374 20.3147 45.73 0 0 0 6 O 15.9994 -0.644
439 2.3733 20.8504 37.9415 0 0 0 6 O 15.9994 -0.663
441 3.4152 21.4803 46.2505 0 0 0 6 O 15.9994 -0.662
442 1.34193 21.3247 40.3585 0 0 0 6 O 15.9994 -0.672
443 3.27207 24.092 43.0485 0 0 0 6 O 15.9994 -0.651
444 3.79047 24.9735 45.403 0 0 0 6 O 15.9994 -0.675
448 4.84533 22.3263 44.171 0 0 0 6 O 15.9994 -0.636
452 5.05918 25.8065 43.2555 0 0 0 6 O 15.9994 -0.628
581 0.68709 22.8333 46.4825 0 0 0 6 O 15.9994 -0.659
583 1.41603 26.4752 39.4365 0 0 0 6 O 15.9994 -0.649
706 5.18884 25.5384 44.859 0 0 0 8 Si 28.0855 1.344
732 6.38409 21.0508 38.171 0 0 0 8 Si 28.0855 1.308
739 4.76992 21.1711 45.297 0 0 0 8 Si 28.0855 1.299
741 1.79672 21.7516 45.941 0 0 0 8 Si 28.0855 1.255
742 4.21176 22.8383 42.7585 0 0 0 8 Si 28.0855 1.376
743 1.02207 21.0678 38.79 0 0 0 8 Si 28.0855 1.326
744 1.96721 20.9178 41.804 0 0 0 8 Si 28.0855 1.306
747 2.62838 24.3773 44.4675 0 0 0 8 Si 28.0855 1.363
753 1.48585 25.1453 38.5605 0 0 0 8 Si 28.0855 1.272
754 4.33414 25.8516 38.8905 0 0 0 8 Si 28.0855 1.303
79 8.96649 2.93794 33.8515 0 0 0 1 H 1.00794 0.282
106 6.90205 2.11188 35.4765 0 0 0 6 O 15.9994 -0.62
117 8.21913 4.34373 35.493 0 0 0 6 O 15.9994 -0.638
128 12.0056 3.35469 34.382 0 0 0 6 O 15.9994 -0.632
141 10.7858 5.39595 35.421 0 0 0 6 O 15.9994 -0.657
153 8.98872 5.93587 37.2195 0 0 0 6 O 15.9994 -0.622
158 12.6368 6.30908 33.775 0 0 0 6 O 15.9994 -0.632
166 9.08119 2.01313 34.015 0 0 0 7 O 15.9994 -0.707
210 10.8557 2.1294 36.6215 0 0 0 6 O 15.9994 -0.645
219 12.5725 0.52399 35.052 0 0 0 6 O 15.9994 -0.634
221 6.7468 1.43473 32.958 0 0 0 7 O 15.9994 -0.735
591 12.1916 4.98106 34.68 0 0 0 8 Si 28.0855 1.264
608 6.8872 3.61774 36.0835 0 0 0 8 Si 28.0855 1.308
618 9.16352 5.64388 35.6595 0 0 0 8 Si 28.0855 1.292
639 7.65457 1.29112 34.296 0 0 0 8 Si 28.0855 1.243
642 11.99 2.03782 35.4425 0 0 0 8 Si 28.0855 1.319
80 10.4112 4.10643 48.961 0 0 0 1 H 1.00794 0.273
103 6.67409 0.14918 48.329 0 0 0 1 H 1.00794 0.276
108 8.44336 6.39827 44.607 0 0 0 6 O 15.9994 -0.669
113 11.2438 6.15884 44.481 0 0 0 6 O 15.9994 -0.626
115 7.59068 3.26895 44.3645 0 0 0 6 O 15.9994 -0.623
119 6.92867 3.60102 37.691 0 0 0 6 O 15.9994 -0.656
120 12.5311 6.47976 38.6905 0 0 0 6 O 15.9994 -0.664
127 10.0947 5.89632 42.367 0 0 0 6 O 15.9994 -0.689
139 7.91351 6.48534 41.363 0 0 0 6 O 15.9994 -0.655
140 6.46023 2.87264 40.1845 0 0 0 6 O 15.9994 -0.631
143 8.88876 3.99998 40.965 0 0 0 6 O 15.9994 -0.649
144 9.72182 2.18089 39.254 0 0 0 6 O 15.9994 -0.677
149 9.77386 6.17026 39.6985 0 0 0 6 O 15.9994 -0.652
151 10.5491 2.12993 41.8825 0 0 0 6 O 15.9994 -0.657
154 11.0746 5.81084 46.9085 0 0 0 6 O 15.9994 -0.621
160 6.49746 5.05327 45.7415 0 0 0 6 O 15.9994 -0.61
161 11.2799 4.10908 38.445 0 0 0 6 O 15.9994 -0.659
165 8.34805 6.19468 47.0865 0 0 0 6 O 15.9994 -0.6
167 9.64414 4.6328 48.7915 0 0 0 7 O 15.9994 -0.727
168 9.32983 3.87018 46.285 0 0 0 6 O 15.9994 -0.622
211 12.1595 1.85731 38.8545 0 0 0 6 O 15.9994 -0.643
214 8.18565 1.56771 41.332 0 0 0 6 O 15.9994 -0.615
216 6.91623 0.3841 39.4985 0 0 0 6 O 15.9994 -0.665
217 9.81914 1.96747 44.4685 0 0 0 6 O 15.9994 -0.66
218 11.7583 0.46904 43.6375 0 0 0 6 O 15.9994 -0.617
220 7.83807 1.55816 46.192 0 0 0 6 O 15.9994 -0.602
594 7.32317 6.42455 45.8575 0 0 0 8 Si 28.0855 1.33
595 9.19631 5.57354 41.0645 0 0 0 8 Si 28.0855 1.25
598 9.60377 5.15838 47.258 0 0 0 8 Si 28.0855 1.283
600 10.8901 2.56977 38.211 0 0 0 8 Si 28.0855 1.286
605 12.618 4.90196 38.876 0 0 0 8 Si 28.0855 1.35
607 8.68188 2.66984 45.368 0 0 0 8 Si 28.0855 1.308
609 12.2134 5.82863 45.737 0 0 0 8 Si 28.0855 1.269
612 9.39213 2.48137 40.82 0 0 0 8 Si 28.0855 1.335
640 10.4011 1.1807 43.183 0 0 0 8 Si 28.0855 1.325
641 7.01455 0.15741 46.193 0 0 0 8 Si 28.0855 1.287
643 6.73387 1.40924 40.718 0 0 0 8 Si 28.0855 1.319
7 11.1659 11.9488 31.5091 0 0 0 1 H 1.00794 0.135
8 12.5779 12.5509 32.3599 0 0 0 1 H 1.00794 0.071
25 7.23433 12.7991 30.5328 0 0 0 1 H 1.00794 0.064
36 11.9183 12.7667 31.4883 0 0 0 2 C 12.0107 -0.002
54 6.80779 11.0271 33.6916 0 0 0 6 O 15.9994 -0.583
55 8.19767 12.7478 35.4698 0 0 0 6 O 15.9994 -0.597
56 9.28083 10.1891 34.6231 0 0 0 6 O 15.9994 -0.644
66 9.13569 12.2031 33.0694 0 0 0 6 O 15.9994 -0.613
67 12.5904 12.6839 30.2548 0 0 0 7 O 15.9994 -0.606
72 8.30273 11.5333 34.3201 0 0 0 8 Si 28.0855 1.329
81 7.36406 8.5858 32.2975 0 0 0 1 H 1.00794 0.271
138 6.52753 8.83266 34.777 0 0 0 6 O 15.9994 -0.623
146 11.673 8.79311 34.5485 0 0 0 6 O 15.9994 -0.653
147 10.7185 10.1708 36.629 0 0 0 6 O 15.9994 -0.624
150 11.9291 11.4019 34.8805 0 0 0 6 O 15.9994 -0.605
162 8.43701 6.85139 34.829 0 0 0 6 O 15.9994 -0.635
169 7.30339 7.67214 32.5345 0 0 0 7 O 15.9994 -0.745
617 10.9199 10.1787 35.052 0 0 0 8 Si 28.0855 1.251
620 7.08127 7.46297 34.13 0 0 0 8 Si 28.0855 1.285
78 8.16336 12.9805 48.101 0 0 0 1 H 1.00794 0.27
104 10.8139 10.2772 39.3315 0 0 0 6 O 15.9994 -0.647
112 9.1456 12.0533 40.365 0 0 0 6 O 15.9994 -0.663
116 12.4364 10.1543 44.067 0 0 0 6 O 15.9994 -0.633
118 7.73793 11.4924 37.974 0 0 0 6 O 15.9994 -0.657
122 10.672 8.24364 43.752 0 0 0 6 O 15.9994 -0.617
123 12.1109 12.1013 45.779 0 0 0 6 O 15.9994 -0.667
124 7.98859 12.391 45.2205 0 0 0 6 O 15.9994 -0.647
125 7.3139 12.8611 47.7025 0 0 0 7 O 15.9994 -0.745
126 9.93511 8.1802 38.026 0 0 0 6 O 15.9994 -0.667
129 8.21904 9.7365 44.756 0 0 0 6 O 15.9994 -0.656
134 11.4386 11.8959 41.2665 0 0 0 6 O 15.9994 -0.654
135 9.00335 8.07615 43.31 0 0 0 6 O 15.9994 -0.616
136 6.77986 11.3276 40.305 0 0 0 6 O 15.9994 -0.613
142 12.5075 8.8754 38.089 0 0 0 6 O 15.9994 -0.634
152 11.9246 9.42699 41.565 0 0 0 6 O 15.9994 -0.701
156 7.3643 9.05192 41.4545 0 0 0 6 O 15.9994 -0.714
157 7.18931 11.2633 42.9 0 0 0 6 O 15.9994 -0.687
159 7.54268 7.34909 38.85 0 0 0 6 O 15.9994 -0.632
163 9.64878 10.5506 42.632 0 0 0 6 O 15.9994 -0.703
164 10.4907 9.93081 45.3145 0 0 0 6 O 15.9994 -0.658
342 9.72788 13.2266 42.7375 0 0 0 6 O 15.9994 -0.648
587 7.82155 12.1611 39.446 0 0 0 8 Si 28.0855 1.299
588 12.0182 10.4744 45.593 0 0 0 8 Si 28.0855 1.251
589 9.87533 6.75609 43.7565 0 0 0 8 Si 28.0855 1.331
596 11.9141 10.6058 40.455 0 0 0 8 Si 28.0855 1.298
597 9.93021 11.9466 41.787 0 0 0 8 Si 28.0855 1.325
601 7.69144 7.7539 42.3335 0 0 0 8 Si 28.0855 1.319
602 10.9808 9.39089 38.0075 0 0 0 8 Si 28.0855 1.296
606 7.37148 11.0863 44.4945 0 0 0 8 Si 28.0855 1.344
610 9.60953 9.49282 43.937 0 0 0 8 Si 28.0855 1.358
613 6.61565 10.4564 41.621 0 0 0 8 Si 28.0855 1.336
616 12.0611 8.90539 43.0985 0 0 0 8 Si 28.0855 1.338
619 9.05591 6.92146 38.4755 0 0 0 8 Si 28.0855 1.306
714 12.856 13.269 44.9235 0 0 0 8 Si 28.0855 1.267
3 9.61789 13.6181 30.3039 0 0 0 1 H 1.00794 0.131
4 9.49326 15.2564 31.0196 0 0 0 1 H 1.00794 0.051
5 11.8244 14.8796 31.0172 0 0 0 1 H 1.00794 0.149
6 11.3682 14.481 32.6798 0 0 0 1 H 1.00794 0.068
12 12.5373 14.1991 28.2297 0 0 0 1 H 1.00794 0.159
736 9.40786 18.9137 35.597 0 0 0 8 Si 28.0855 1.281
30 10.7965 17.2134 30.065 0 0 0 1 H 1.00794 0.075
31 10.1388 19.203 31.3911 0 0 0 1 H 1.00794 0.101
34 9.77362 14.2042 31.2334 0 0 0 2 C 12.0107 -0.252
35 11.2575 14.1444 31.633 0 0 0 2 C 12.0107 -0.219
46 6.96726 13.36 31.4509 0 0 0 2 C 12.0107 -0.371
759 12.2509 15.3116 35.426 0 0 0 8 Si 28.0855 1.223
48 11.4953 18.0297 30.1991 0 0 0 4 C 12.0107 -0.123
49 11.1248 19.147 30.9501 0 0 0 4 C 12.0107 0.02
52 12.7429 18.0115 29.5588 0 0 0 4 C 12.0107 0.075
60 7.10998 15.2649 36.1414 0 0 0 6 O 15.9994 -0.621
61 8.39148 14.7487 33.6687 0 0 0 6 O 15.9994 -0.593
71 12.9339 17.1007 27.4147 0 0 0 6 O 15.9994 -0.558
74 7.51651 14.1809 34.9405 0 0 0 8 Si 28.0855 1.257
76 8.4978 13.6071 32.4588 0 0 0 8 Si 28.0855 0.901
354 8.46575 17.6136 35.4125 0 0 0 6 O 15.9994 -0.637
365 12.3285 16.6495 34.4345 0 0 0 6 O 15.9994 -0.635
378 11.033 18.6684 35.3785 0 0 0 6 O 15.9994 -0.661
390 9.22785 19.1988 37.159 0 0 0 6 O 15.9994 -0.622
395 12.8834 19.5874 33.745 0 0 0 6 O 15.9994 -0.592
449 11.1107 15.4008 36.6 0 0 0 6 O 15.9994 -0.667
458 12.8405 13.7951 35.048 0 0 0 6 O 15.9994 -0.643
707 12.4413 18.2541 34.6455 0 0 0 8 Si 28.0855 1.296
725 7.12239 16.9369 36.003 0 0 0 8 Si 28.0855 1.309
99 10.681 17.3943 48.931 0 0 0 1 H 1.00794 0.269
344 8.70878 19.671 44.568 0 0 0 6 O 15.9994 -0.669
350 11.5056 19.4295 44.448 0 0 0 6 O 15.9994 -0.624
352 7.85845 16.5446 44.326 0 0 0 6 O 15.9994 -0.622
356 7.15924 16.8793 37.594 0 0 0 6 O 15.9994 -0.646
357 12.7799 19.7581 38.6785 0 0 0 6 O 15.9994 -0.665
364 10.3647 19.181 42.321 0 0 0 6 O 15.9994 -0.69
376 8.17874 19.7613 41.324 0 0 0 6 O 15.9994 -0.655
377 6.77679 16.1433 40.098 0 0 0 6 O 15.9994 -0.629
380 9.15456 17.2664 40.9585 0 0 0 6 O 15.9994 -0.648
381 9.98367 15.452 39.239 0 0 0 6 O 15.9994 -0.675
386 10.0232 19.4125 39.6445 0 0 0 6 O 15.9994 -0.65
388 10.8161 15.3897 41.868 0 0 0 6 O 15.9994 -0.658
391 11.3347 19.0971 46.8805 0 0 0 6 O 15.9994 -0.621
397 6.76189 18.3273 45.698 0 0 0 6 O 15.9994 -0.611
398 11.5397 17.3808 38.425 0 0 0 6 O 15.9994 -0.655
402 8.6075 19.473 47.0535 0 0 0 6 O 15.9994 -0.599
403 9.90818 17.9119 48.761 0 0 0 7 O 15.9994 -0.726
404 9.59707 17.1578 46.253 0 0 0 6 O 15.9994 -0.621
450 12.4159 15.1237 38.831 0 0 0 6 O 15.9994 -0.638
453 8.44873 14.837 41.317 0 0 0 6 O 15.9994 -0.614
455 7.19463 13.634 39.49 0 0 0 6 O 15.9994 -0.665
456 10.0898 15.2458 44.455 0 0 0 6 O 15.9994 -0.661
457 12.0226 13.7346 43.6385 0 0 0 6 O 15.9994 -0.617
459 8.11021 14.85 46.175 0 0 0 6 O 15.9994 -0.607
710 7.58759 19.6978 45.8195 0 0 0 8 Si 28.0855 1.335
711 9.45786 18.8423 41.0275 0 0 0 8 Si 28.0855 1.25
715 9.86563 18.4428 47.2295 0 0 0 8 Si 28.0855 1.283
717 11.1477 15.8417 38.191 0 0 0 8 Si 28.0855 1.281
722 12.8744 18.1803 38.8565 0 0 0 8 Si 28.0855 1.349
724 8.94759 15.9569 45.3395 0 0 0 8 Si 28.0855 1.301
727 12.4716 19.1054 45.709 0 0 0 8 Si 28.0855 1.26
730 9.65844 15.748 40.808 0 0 0 8 Si 28.0855 1.336
757 10.6689 14.4489 43.1755 0 0 0 8 Si 28.0855 1.324
758 7.27495 13.4575 46.1925 0 0 0 8 Si 28.0855 1.292
760 7.00527 14.6894 40.6815 0 0 0 8 Si 28.0855 1.318
53 11.9848 20.194 31.0847 0 0 0 5 N 14.0067 -0.342
91 8.56694 25.9915 31.8525 0 0 0 1 H 1.00794 0.31
92 8.07378 21.801 32.3175 0 0 0 1 H 1.00794 0.283
339 7.08705 24.2829 33.563 0 0 0 6 O 15.9994 -0.598
348 8.45391 26.2551 34.5425 0 0 0 6 O 15.9994 -0.569
375 6.81231 22.1479 34.747 0 0 0 6 O 15.9994 -0.615
383 11.9133 22.0754 34.528 0 0 0 6 O 15.9994 -0.648
384 10.9621 23.4395 36.614 0 0 0 6 O 15.9994 -0.641
387 12.1639 24.6884 34.847 0 0 0 6 O 15.9994 -0.592
399 8.69328 20.1353 34.7725 0 0 0 6 O 15.9994 -0.645
405 9.70036 23.8242 34.323 0 0 0 6 O 15.9994 -0.616
406 9.0871 25.2836 32.2055 0 0 0 7 O 15.9994 -0.72
407 7.5753 21.0158 32.4935 0 0 0 7 O 15.9994 -0.743
726 8.59752 24.8777 33.698 0 0 0 8 Si 28.0855 1.339
735 11.1482 23.4578 35.0185 0 0 0 8 Si 28.0855 1.308
738 7.34527 20.7782 34.084 0 0 0 8 Si 28.0855 1.292
340 11.0617 23.5303 39.317 0 0 0 6 O 15.9994 -0.647
349 9.40381 25.3454 40.355 0 0 0 6 O 15.9994 -0.663
353 12.6991 23.4294 44.0505 0 0 0 6 O 15.9994 -0.636
355 7.9973 24.7917 37.965 0 0 0 6 O 15.9994 -0.657
359 10.9379 21.5159 43.727 0 0 0 6 O 15.9994 -0.617
360 12.3714 25.368 45.769 0 0 0 6 O 15.9994 -0.661
361 8.25343 25.6472 45.2025 0 0 0 6 O 15.9994 -0.631
362 7.5711 26.0903 47.6975 0 0 0 7 O 15.9994 -0.75
363 10.2043 21.4283 37.988 0 0 0 6 O 15.9994 -0.666
366 8.4839 22.9939 44.7335 0 0 0 6 O 15.9994 -0.655
371 11.6974 25.1655 41.243 0 0 0 6 O 15.9994 -0.654
372 9.27058 21.3502 43.2725 0 0 0 6 O 15.9994 -0.617
373 7.03826 24.616 40.293 0 0 0 6 O 15.9994 -0.612
379 12.7659 22.1495 38.0635 0 0 0 6 O 15.9994 -0.634
389 12.1832 22.6984 41.548 0 0 0 6 O 15.9994 -0.7
393 7.62453 22.3308 41.421 0 0 0 6 O 15.9994 -0.715
394 7.44366 24.5273 42.888 0 0 0 6 O 15.9994 -0.689
396 7.8053 20.6208 38.803 0 0 0 6 O 15.9994 -0.633
400 9.90568 23.8279 42.612 0 0 0 6 O 15.9994 -0.704
401 10.751 23.198 45.2915 0 0 0 6 O 15.9994 -0.656
582 10.0002 26.5017 42.733 0 0 0 6 O 15.9994 -0.649
703 8.07857 25.4566 39.4385 0 0 0 8 Si 28.0855 1.3
704 12.2769 23.7429 45.5775 0 0 0 8 Si 28.0855 1.267
705 10.1408 20.0291 43.718 0 0 0 8 Si 28.0855 1.332
712 12.1655 23.8709 40.434 0 0 0 8 Si 28.0855 1.3
713 10.1927 25.2263 41.7735 0 0 0 8 Si 28.0855 1.323
718 7.95923 21.0309 42.2945 0 0 0 8 Si 28.0855 1.318
719 11.2351 22.6525 37.987 0 0 0 8 Si 28.0855 1.285
723 7.63354 24.3426 44.481 0 0 0 8 Si 28.0855 1.359
728 9.87312 22.7627 43.911 0 0 0 8 Si 28.0855 1.36
731 6.87303 23.7323 41.6 0 0 0 8 Si 28.0855 1.336
734 12.3271 22.1805 43.081 0 0 0 8 Si 28.0855 1.338
737 9.31156 20.1743 38.423 0 0 0 8 Si 28.0855 1.305
820 13.1191 26.5389 44.9225 0 0 0 8 Si 28.0855 1.267
90 18.496 1.34766 33.1355 0 0 0 1 H 1.00794 0.261
232 18.2165 4.50194 35.7775 0 0 0 6 O 15.9994 -0.642
251 18.4886 6.56736 34.3935 0 0 0 6 O 15.9994 -0.588
300 16.2215 6.51029 35.9025 0 0 0 6 O 15.9994 -0.686
308 15.5707 2.98705 36.65 0 0 0 6 O 15.9994 -0.666
310 13.1811 2.45218 36.3955 0 0 0 6 O 15.9994 -0.611
323 13.5569 4.79552 35.5295 0 0 0 6 O 15.9994 -0.631
650 17.7932 6.06992 35.748 0 0 0 8 Si 28.0855 1.289
689 14.1302 3.70773 36.572 0 0 0 8 Si 28.0855 1.331
88 16.9197 3.34248 45.4225 0 0 0 1 H 1.00794 0.309
89 15.5042 2.13922 46.0405 0 0 0 1 H 1.00794 0.278
223 17.7143 2.90025 45.153 0 0 0 7 O 15.9994 -0.767
225 18.383 5.19422 39.549 0 0 0 6 O 15.9994 -0.647
228 17.1579 3.14021 38.6495 0 0 0 6 O 15.9994 -0.655
250 17.212 6.41234 41.618 0 0 0 6 O 15.9994 -0.647
263 18.3246 4.75942 43.34 0 0 0 6 O 15.9994 -0.662
289 16.4881 0.67582 38.0215 0 0 0 6 O 15.9994 -0.686
290 15.693 1.18388 42.495 0 0 0 6 O 15.9994 -0.658
291 13.0167 1.41535 45.64 0 0 0 6 O 15.9994 -0.628
292 13.4578 1.82971 41.249 0 0 0 6 O 15.9994 -0.645
293 13.9096 2.84132 43.6855 0 0 0 6 O 15.9994 -0.607
297 15.2794 3.57182 41.5965 0 0 0 6 O 15.9994 -0.653
299 13.8157 4.37479 37.974 0 0 0 6 O 15.9994 -0.638
304 14.5988 6.05744 41.9315 0 0 0 6 O 15.9994 -0.647
305 15.7684 5.46391 39.771 0 0 0 6 O 15.9994 -0.665
306 14.771 2.21726 39.0285 0 0 0 6 O 15.9994 -0.648
307 12.7897 4.271 45.633 0 0 0 6 O 15.9994 -0.597
314 15.0931 2.99182 45.991 0 0 0 7 O 15.9994 -0.776
318 13.2364 4.60918 40.3175 0 0 0 6 O 15.9994 -0.682
329 18.1395 0.16112 45.675 0 0 0 6 O 15.9994 -0.591
332 18.2494 1.01957 41.7655 0 0 0 6 O 15.9994 -0.675
644 18.8376 3.94981 44.62 0 0 0 8 Si 28.0855 1.306
651 17.2022 6.16388 40.0295 0 0 0 8 Si 28.0855 1.344
657 18.6097 3.72976 38.957 0 0 0 8 Si 28.0855 1.313
662 17.8216 6.25944 43.092 0 0 0 8 Si 28.0855 1.368
680 13.4814 1.49525 39.674 0 0 0 8 Si 28.0855 1.345
685 14.5717 2.32397 42.3025 0 0 0 8 Si 28.0855 1.31
686 13.6398 2.89441 45.272 0 0 0 8 Si 28.0855 1.235
688 14.727 4.88391 40.868 0 0 0 8 Si 28.0855 1.356
692 16.0195 2.22442 38.0135 0 0 0 8 Si 28.0855 1.262
696 16.8805 0.21554 41.988 0 0 0 8 Si 28.0855 1.303
695 15.1165 7.62224 36.4065 0 0 0 8 Si 28.0855 1.325
10 14.5625 12.2693 30.7234 0 0 0 1 H 1.00794 0.114
13 13.4416 11.778 27.992 0 0 0 1 H 1.00794 0.183
14 14.742 12.4649 26.9528 0 0 0 1 H 1.00794 0.084
15 15.1524 11.4469 28.3731 0 0 0 1 H 1.00794 0.094
691 13.1722 12.2094 35.466 0 0 0 8 Si 28.0855 1.239
23 19.1793 12.1027 31.0923 0 0 0 1 H 1.00794 0.134
37 13.9485 13.1016 30.3097 0 0 0 2 C 12.0107 0.088
40 14.4581 12.2293 27.9998 0 0 0 2 C 12.0107 -0.446
248 18.5925 11.0797 35.924 0 0 0 6 O 15.9994 -0.637
255 18.5967 6.8405 36.9135 0 0 0 6 O 15.9994 -0.66
296 15.4853 9.1289 35.958 0 0 0 6 O 15.9994 -0.649
298 13.186 12.0143 37.093 0 0 0 6 O 15.9994 -0.657
302 14.4769 11.3785 34.8605 0 0 0 6 O 15.9994 -0.637
312 13.6685 7.45049 35.7205 0 0 0 6 O 15.9994 -0.599
324 16.841 10.1161 34.0895 0 0 0 6 O 15.9994 -0.64
325 14.2605 8.83107 33.818 0 0 0 6 O 15.9994 -0.64
661 18.4423 10.2501 34.56 0 0 0 8 Si 28.0855 1.295
669 19.0008 10.8973 37.472 0 0 0 8 Si 28.0855 1.307
673 13.0064 7.8537 34.32 0 0 0 8 Si 28.0855 1.273
690 15.2598 9.92656 34.5885 0 0 0 8 Si 28.0855 1.262
170 13.0879 9.5621 46.5065 0 0 0 6 O 15.9994 -0.659
227 17.7381 10.1002 41.801 0 0 0 6 O 15.9994 -0.665
229 17.5527 7.49376 39.2035 0 0 0 6 O 15.9994 -0.666
239 19.0586 7.28963 43.1515 0 0 0 6 O 15.9994 -0.668
249 18.8973 9.33833 37.8435 0 0 0 6 O 15.9994 -0.659
266 17.9559 11.6798 38.3975 0 0 0 6 O 15.9994 -0.588
273 18.5517 11.0289 45.03 0 0 0 6 O 15.9994 -0.628
288 18.7168 7.53199 45.938 0 0 0 6 O 15.9994 -0.659
294 13.2673 10.8126 39.6045 0 0 0 6 O 15.9994 -0.636
295 14.5151 9.57219 44.8265 0 0 0 6 O 15.9994 -0.593
301 13.3415 7.9628 43.0135 0 0 0 6 O 15.9994 -0.657
303 16.7724 12.8077 40.5305 0 0 0 6 O 15.9994 -0.671
309 15.4763 11.7066 38.4525 0 0 0 6 O 15.9994 -0.641
311 16.8774 6.69424 44.328 0 0 0 6 O 15.9994 -0.645
313 15.7631 8.40424 42.085 0 0 0 6 O 15.9994 -0.662
315 14.036 12.3618 44.33 0 0 0 6 O 15.9994 -0.638
316 13.3777 7.03932 45.761 0 0 0 6 O 15.9994 -0.644
317 14.798 7.57313 37.9765 0 0 0 6 O 15.9994 -0.662
319 15.8183 8.21046 46.289 0 0 0 6 O 15.9994 -0.662
320 13.7543 8.03633 40.3905 0 0 0 6 O 15.9994 -0.673
321 15.678 10.8123 43.075 0 0 0 6 O 15.9994 -0.653
322 16.1983 11.713 45.4175 0 0 0 6 O 15.9994 -0.673
326 17.2544 9.05298 44.2105 0 0 0 6 O 15.9994 -0.637
330 17.4597 12.5491 43.257 0 0 0 6 O 15.9994 -0.632
532 13.8311 13.2109 39.435 0 0 0 6 O 15.9994 -0.649
648 17.5903 12.2866 44.863 0 0 0 8 Si 28.0855 1.376
672 18.7955 7.77965 38.213 0 0 0 8 Si 28.0855 1.307
679 17.1771 7.90148 45.3405 0 0 0 8 Si 28.0855 1.296
681 14.2002 8.47909 45.971 0 0 0 8 Si 28.0855 1.254
682 16.6202 9.55972 42.7945 0 0 0 8 Si 28.0855 1.374
683 13.4421 7.78469 38.819 0 0 0 8 Si 28.0855 1.325
684 14.3766 7.63445 41.839 0 0 0 8 Si 28.0855 1.307
687 15.034 11.1059 44.491 0 0 0 8 Si 28.0855 1.367
693 13.898 11.8747 38.5695 0 0 0 8 Si 28.0855 1.276
694 16.7424 12.586 38.8915 0 0 0 8 Si 28.0855 1.301
11 13.9321 14.7978 27.2793 0 0 0 1 H 1.00794 0.141
17 15.9531 15.1335 28.9309 0 0 0 1 H 1.00794 0.095
18 17.7598 14.3302 31.6932 0 0 0 1 H 1.00794 0.12
19 17.5349 15.4886 30.4081 0 0 0 1 H 1.00794 0.127
20 18.7963 13.4921 28.9491 0 0 0 1 H 1.00794 0.123
9 14.1016 13.9868 30.9692 0 0 0 1 H 1.00794 0.142
33 14.5775 19.1138 29.2312 0 0 0 1 H 1.00794 0.088
38 14.4998 13.4856 28.9136 0 0 0 2 C 12.0107 0.092
39 13.5792 14.5829 28.314 0 0 0 2 C 12.0107 0.084
41 15.9687 14.0204 29.0015 0 0 0 2 C 12.0107 0.028
42 17.7077 14.399 30.587 0 0 0 2 C 12.0107 0.003
43 19.023 13.9512 29.937 0 0 0 2 C 12.0107 -0.261
51 13.6161 19.0972 29.7297 0 0 0 4 C 12.0107 -0.117
68 13.5716 15.749 29.0771 0 0 0 6 O 15.9994 -0.589
69 16.6509 13.5657 30.1628 0 0 0 7 O 15.9994 -0.596
472 18.4759 17.7736 35.747 0 0 0 6 O 15.9994 -0.646
491 18.7452 19.8436 34.369 0 0 0 6 O 15.9994 -0.59
542 16.4741 19.7777 35.8725 0 0 0 6 O 15.9994 -0.686
550 15.8218 16.2672 36.6225 0 0 0 6 O 15.9994 -0.663
552 13.4344 15.7382 36.3815 0 0 0 6 O 15.9994 -0.589
565 13.8059 18.0741 35.498 0 0 0 6 O 15.9994 -0.626
767 18.0477 19.3406 35.7205 0 0 0 8 Si 28.0855 1.285
808 14.384 16.9948 36.547 0 0 0 8 Si 28.0855 1.353
47 13.0811 16.9265 28.616 0 0 0 3 C 12.0107 0.524
16 16.5467 13.7045 28.1026 0 0 0 1 H 1.00794 0.123
101 17.1704 16.5006 45.315 0 0 0 1 H 1.00794 0.324
102 15.3454 15.9142 46.83 0 0 0 1 H 1.00794 0.276
462 18.0225 16.1316 45.12 0 0 0 7 O 15.9994 -0.756
464 18.6497 18.4656 39.5325 0 0 0 6 O 15.9994 -0.647
467 17.4155 16.4284 38.6135 0 0 0 6 O 15.9994 -0.656
490 17.4744 19.6843 41.5975 0 0 0 6 O 15.9994 -0.647
503 18.5864 18.029 43.3215 0 0 0 6 O 15.9994 -0.664
530 16.7393 13.9592 38.0085 0 0 0 6 O 15.9994 -0.687
531 15.9454 14.4641 42.482 0 0 0 6 O 15.9994 -0.655
533 13.2853 14.6955 45.634 0 0 0 6 O 15.9994 -0.63
534 13.7157 15.1184 41.2265 0 0 0 6 O 15.9994 -0.648
535 14.1517 16.1255 43.662 0 0 0 6 O 15.9994 -0.595
539 15.5391 16.8528 41.5825 0 0 0 6 O 15.9994 -0.656
541 14.0727 17.6674 37.9475 0 0 0 6 O 15.9994 -0.64
546 14.8637 19.3397 41.905 0 0 0 6 O 15.9994 -0.647
547 16.0322 18.7306 39.7485 0 0 0 6 O 15.9994 -0.664
548 15.0252 15.5139 39.0035 0 0 0 6 O 15.9994 -0.649
549 13.0433 17.5453 45.62 0 0 0 6 O 15.9994 -0.605
556 15.3524 16.2996 45.965 0 0 0 7 O 15.9994 -0.791
560 13.4976 17.8846 40.2955 0 0 0 6 O 15.9994 -0.682
571 18.4111 13.4437 45.6655 0 0 0 6 O 15.9994 -0.581
574 18.5062 14.3037 41.7575 0 0 0 6 O 15.9994 -0.676
761 19.1117 17.222 44.599 0 0 0 8 Si 28.0855 1.308
768 17.4645 19.4319 40.0095 0 0 0 8 Si 28.0855 1.344
775 18.8712 17.0052 38.929 0 0 0 8 Si 28.0855 1.309
780 18.0837 19.5301 43.072 0 0 0 8 Si 28.0855 1.366
799 13.7431 14.7821 39.6525 0 0 0 8 Si 28.0855 1.346
804 14.8264 15.6065 42.286 0 0 0 8 Si 28.0855 1.324
805 13.8988 16.1759 45.25 0 0 0 8 Si 28.0855 1.218
807 14.9877 18.1607 40.8475 0 0 0 8 Si 28.0855 1.355
811 16.2733 15.5097 37.988 0 0 0 8 Si 28.0855 1.266
815 17.138 13.4984 41.9805 0 0 0 8 Si 28.0855 1.304
32 13.8681 21.0404 30.6212 0 0 0 1 H 1.00794 0.083
50 13.2131 20.1847 30.5056 0 0 0 4 C 12.0107 0.036
488 18.8432 24.3535 35.922 0 0 0 6 O 15.9994 -0.645
495 18.8487 20.1117 36.887 0 0 0 6 O 15.9994 -0.661
538 15.7361 22.395 35.9355 0 0 0 6 O 15.9994 -0.646
540 13.4451 25.2868 37.0885 0 0 0 6 O 15.9994 -0.666
544 14.7243 24.6489 34.852 0 0 0 6 O 15.9994 -0.645
554 13.9159 20.7224 35.6915 0 0 0 6 O 15.9994 -0.615
566 17.0908 23.3952 34.078 0 0 0 6 O 15.9994 -0.642
567 14.5055 22.1094 33.7965 0 0 0 6 O 15.9994 -0.64
779 18.6974 23.5433 34.54 0 0 0 8 Si 28.0855 1.289
788 19.2611 24.1661 37.468 0 0 0 8 Si 28.0855 1.299
792 13.2484 21.1334 34.295 0 0 0 8 Si 28.0855 1.342
809 15.5112 23.2062 34.5665 0 0 0 8 Si 28.0855 1.248
810 13.4216 25.4797 35.4615 0 0 0 8 Si 28.0855 1.251
814 15.3658 20.8873 36.377 0 0 0 8 Si 28.0855 1.319
408 13.3471 22.828 46.4875 0 0 0 6 O 15.9994 -0.658
466 18.005 23.383 41.7895 0 0 0 6 O 15.9994 -0.664
468 17.8099 20.7607 39.1805 0 0 0 6 O 15.9994 -0.665
479 19.3192 20.5626 43.131 0 0 0 6 O 15.9994 -0.669
489 19.1557 22.6052 37.8295 0 0 0 6 O 15.9994 -0.654
506 18.2156 24.9332 38.405 0 0 0 6 O 15.9994 -0.585
513 18.8168 24.2858 45.0385 0 0 0 6 O 15.9994 -0.625
529 18.9751 20.8045 45.914 0 0 0 6 O 15.9994 -0.66
536 13.5205 24.0718 39.5865 0 0 0 6 O 15.9994 -0.633
537 14.7768 22.8452 44.8065 0 0 0 6 O 15.9994 -0.593
543 13.6099 21.2419 42.9905 0 0 0 6 O 15.9994 -0.657
545 17.0419 26.0682 40.54 0 0 0 6 O 15.9994 -0.67
551 15.7358 24.978 38.455 0 0 0 6 O 15.9994 -0.641
553 17.1362 19.9657 44.3045 0 0 0 6 O 15.9994 -0.646
555 16.0278 21.6884 42.0555 0 0 0 6 O 15.9994 -0.663
557 14.302 25.6377 44.3245 0 0 0 6 O 15.9994 -0.642
558 13.6396 20.311 45.7315 0 0 0 6 O 15.9994 -0.644
559 15.0501 20.8363 37.948 0 0 0 6 O 15.9994 -0.662
561 16.0775 21.479 46.267 0 0 0 6 O 15.9994 -0.662
562 14.0173 21.317 40.3645 0 0 0 6 O 15.9994 -0.672
563 15.9428 24.0925 43.062 0 0 0 6 O 15.9994 -0.651
564 16.4593 24.9802 45.412 0 0 0 6 O 15.9994 -0.675
568 17.513 22.3255 44.1895 0 0 0 6 O 15.9994 -0.636
572 17.7348 25.8116 43.2645 0 0 0 6 O 15.9994 -0.63
585 14.0823 26.4691 39.445 0 0 0 6 O 15.9994 -0.649
765 17.8587 25.5453 44.8695 0 0 0 8 Si 28.0855 1.357
791 19.0522 21.0452 38.1895 0 0 0 8 Si 28.0855 1.309
798 17.4356 21.1721 45.318 0 0 0 8 Si 28.0855 1.297
800 14.4606 21.7494 45.948 0 0 0 8 Si 28.0855 1.254
801 16.8825 22.8388 42.775 0 0 0 8 Si 28.0855 1.376
802 13.6987 21.0588 38.7955 0 0 0 8 Si 28.0855 1.324
803 14.642 20.9167 41.812 0 0 0 8 Si 28.0855 1.308
806 15.2971 24.3792 44.479 0 0 0 8 Si 28.0855 1.362
812 14.1562 25.1421 38.565 0 0 0 8 Si 28.0855 1.271
813 17.0081 25.8463 38.901 0 0 0 8 Si 28.0855 1.304
85 21.644 2.94829 33.843 0 0 0 1 H 1.00794 0.282
224 19.5731 2.12727 35.4615 0 0 0 6 O 15.9994 -0.62
235 20.8931 4.35674 35.483 0 0 0 6 O 15.9994 -0.638
246 24.6625 3.36345 34.376 0 0 0 6 O 15.9994 -0.633
259 23.4575 5.40578 35.424 0 0 0 6 O 15.9994 -0.656
271 21.6574 5.93613 37.2225 0 0 0 6 O 15.9994 -0.62
276 25.2852 6.3197 33.765 0 0 0 6 O 15.9994 -0.635
284 21.7534 2.02189 34.0005 0 0 0 7 O 15.9994 -0.706
327 23.5169 2.13603 36.6175 0 0 0 6 O 15.9994 -0.645
336 25.2356 0.53301 35.05 0 0 0 6 O 15.9994 -0.634
338 19.4173 1.44853 32.942 0 0 0 7 O 15.9994 -0.735
649 24.8554 4.98929 34.673 0 0 0 8 Si 28.0855 1.26
666 19.5607 3.63155 36.0725 0 0 0 8 Si 28.0855 1.307
676 21.8365 5.65556 35.6605 0 0 0 8 Si 28.0855 1.288
697 20.3238 1.30466 34.281 0 0 0 8 Si 28.0855 1.244
700 24.6505 2.04684 35.438 0 0 0 8 Si 28.0855 1.318
86 22.3654 5.33411 49.4005 0 0 0 1 H 1.00794 0.277
226 21.1152 6.40438 44.612 0 0 0 6 O 15.9994 -0.666
231 23.9159 6.16627 44.4795 0 0 0 6 O 15.9994 -0.627
233 20.2573 3.26656 44.35 0 0 0 6 O 15.9994 -0.625
237 19.5981 3.61323 37.6805 0 0 0 6 O 15.9994 -0.656
238 25.1868 6.48852 38.6835 0 0 0 6 O 15.9994 -0.664
245 22.7619 5.89791 42.371 0 0 0 6 O 15.9994 -0.69
257 20.5812 6.48746 41.365 0 0 0 6 O 15.9994 -0.655
258 19.1429 2.87742 40.1745 0 0 0 6 O 15.9994 -0.63
261 21.5585 4.00237 40.9675 0 0 0 6 O 15.9994 -0.649
262 22.3813 2.187 39.249 0 0 0 6 O 15.9994 -0.677
267 22.4447 6.17371 39.702 0 0 0 6 O 15.9994 -0.652
269 23.2221 2.1278 41.8715 0 0 0 6 O 15.9994 -0.657
272 23.745 5.82173 46.9055 0 0 0 6 O 15.9994 -0.618
278 19.1729 5.05061 45.7385 0 0 0 6 O 15.9994 -0.608
279 23.9403 4.11465 38.439 0 0 0 6 O 15.9994 -0.659
283 21.0217 6.19016 47.0935 0 0 0 6 O 15.9994 -0.625
285 22.3078 4.62192 48.7815 0 0 0 7 O 15.9994 -0.732
286 21.9992 3.88106 46.2615 0 0 0 6 O 15.9994 -0.601
328 24.8173 1.85891 38.853 0 0 0 6 O 15.9994 -0.644
331 20.8549 1.56984 41.3335 0 0 0 6 O 15.9994 -0.615
333 19.5872 0.38304 39.504 0 0 0 6 O 15.9994 -0.665
334 22.4946 1.97464 44.4575 0 0 0 6 O 15.9994 -0.663
335 24.4319 0.4709 43.6315 0 0 0 6 O 15.9994 -0.616
337 20.518 1.56506 46.1855 0 0 0 6 O 15.9994 -0.607
652 19.9959 6.42243 45.8635 0 0 0 8 Si 28.0855 1.318
653 21.865 5.57593 41.0675 0 0 0 8 Si 28.0855 1.249
656 22.2792 5.15387 47.2495 0 0 0 8 Si 28.0855 1.276
658 23.5508 2.57481 38.207 0 0 0 8 Si 28.0855 1.286
663 25.2772 4.91072 38.867 0 0 0 8 Si 28.0855 1.35
665 21.354 2.67595 45.3525 0 0 0 8 Si 28.0855 1.318
667 24.8855 5.8358 45.735 0 0 0 8 Si 28.0855 1.277
670 22.0596 2.4835 40.817 0 0 0 8 Si 28.0855 1.336
698 23.0756 1.18335 43.1755 0 0 0 8 Si 28.0855 1.323
699 19.6823 0.17227 46.2035 0 0 0 8 Si 28.0855 1.295
701 19.4039 1.41482 40.7175 0 0 0 8 Si 28.0855 1.319
22 20.6309 12.5129 30.1243 0 0 0 1 H 1.00794 0.052
44 19.8326 12.9389 30.7663 0 0 0 2 C 12.0107 -0.224
57 19.5026 11.12 33.6065 0 0 0 6 O 15.9994 -0.594
58 20.7647 12.73 35.432 0 0 0 6 O 15.9994 -0.608
59 21.9717 10.2346 34.5047 0 0 0 6 O 15.9994 -0.64
70 21.7196 12.3902 32.9797 0 0 0 6 O 15.9994 -0.622
73 20.9964 11.5877 34.2323 0 0 0 8 Si 28.0855 1.294
87 20.6345 8.39362 32.355 0 0 0 1 H 1.00794 0.265
256 19.2317 8.87062 34.7725 0 0 0 6 O 15.9994 -0.615
264 24.3192 8.80824 34.5415 0 0 0 6 O 15.9994 -0.654
265 23.3683 10.1758 36.623 0 0 0 6 O 15.9994 -0.628
268 24.5744 11.4229 34.851 0 0 0 6 O 15.9994 -0.604
280 21.118 6.86997 34.832 0 0 0 6 O 15.9994 -0.645
287 20.0132 7.7032 32.537 0 0 0 7 O 15.9994 -0.743
675 23.577 10.1933 35.047 0 0 0 8 Si 28.0855 1.254
678 19.7696 7.4935 34.1295 0 0 0 8 Si 28.0855 1.284
100 20.8554 13.0057 48.093 0 0 0 1 H 1.00794 0.27
222 23.4703 10.2812 39.3255 0 0 0 6 O 15.9994 -0.648
230 21.8055 12.0703 40.3685 0 0 0 6 O 15.9994 -0.664
234 25.1042 10.1615 44.05 0 0 0 6 O 15.9994 -0.632
236 20.4078 11.5131 37.9775 0 0 0 6 O 15.9994 -0.655
240 23.3408 8.24975 43.7475 0 0 0 6 O 15.9994 -0.617
241 24.779 12.1112 45.755 0 0 0 6 O 15.9994 -0.665
242 20.664 12.3955 45.21 0 0 0 6 O 15.9994 -0.648
243 20.0097 12.86 47.6955 0 0 0 7 O 15.9994 -0.749
244 22.6055 8.17861 38.02 0 0 0 6 O 15.9994 -0.667
247 20.8898 9.74101 44.754 0 0 0 6 O 15.9994 -0.655
252 24.1013 11.9001 41.2605 0 0 0 6 O 15.9994 -0.654
253 21.6739 8.08092 43.3065 0 0 0 6 O 15.9994 -0.616
254 19.4409 11.3255 40.3035 0 0 0 6 O 15.9994 -0.614
260 25.1703 8.88575 38.0785 0 0 0 6 O 15.9994 -0.634
270 24.5825 9.42832 41.554 0 0 0 6 O 15.9994 -0.701
274 20.0252 9.05325 41.456 0 0 0 6 O 15.9994 -0.714
275 19.8542 11.2655 42.8985 0 0 0 6 O 15.9994 -0.687
277 20.2161 7.35785 38.8515 0 0 0 6 O 15.9994 -0.633
281 22.3113 10.5607 42.6295 0 0 0 6 O 15.9994 -0.702
282 23.1613 9.9385 45.3065 0 0 0 6 O 15.9994 -0.659
463 22.3996 13.2396 42.7355 0 0 0 6 O 15.9994 -0.648
645 20.4793 12.1728 39.453 0 0 0 8 Si 28.0855 1.3
646 24.6888 10.4843 45.5765 0 0 0 8 Si 28.0855 1.249
647 22.5449 6.76193 43.7585 0 0 0 8 Si 28.0855 1.33
654 24.5717 10.6093 40.4475 0 0 0 8 Si 28.0855 1.298
655 22.5951 11.9577 41.7865 0 0 0 8 Si 28.0855 1.325
659 20.3599 7.75682 42.3345 0 0 0 8 Si 28.0855 1.32
660 23.642 9.397 38.0005 0 0 0 8 Si 28.0855 1.295
664 20.041 11.0897 44.492 0 0 0 8 Si 28.0855 1.343
668 22.2781 9.49893 43.9315 0 0 0 8 Si 28.0855 1.358
671 19.2765 10.4577 41.622 0 0 0 8 Si 28.0855 1.334
674 24.7274 8.90938 43.0875 0 0 0 8 Si 28.0855 1.338
677 21.7272 6.92279 38.477 0 0 0 8 Si 28.0855 1.308
1 22.454 14.2314 34.6439 0 0 0 1 H 1.00794 0.24
27 21.3637 15.8985 31.9629 0 0 0 1 H 1.00794 0.072
28 22.0549 14.8648 30.6469 0 0 0 1 H 1.00794 0.063
29 22.8248 14.8739 32.2833 0 0 0 1 H 1.00794 0.061
45 21.8658 14.9365 31.7347 0 0 0 2 C 12.0107 -0.376
63 19.504 15.2643 35.9207 0 0 0 6 O 15.9994 -0.617
64 21.8939 15.0325 34.7568 0 0 0 7 O 15.9994 -0.712
65 19.7379 14.2209 33.416 0 0 0 6 O 15.9994 -0.597
75 20.4081 14.2858 34.921 0 0 0 8 Si 28.0855 1.26
77 20.7544 13.5588 32.2719 0 0 0 8 Si 28.0855 0.876
475 21.1531 17.6345 35.4535 0 0 0 6 O 15.9994 -0.603
486 24.9351 16.6354 34.36 0 0 0 6 O 15.9994 -0.632
499 23.7176 18.6815 35.395 0 0 0 6 O 15.9994 -0.652
511 21.9231 19.2105 37.1955 0 0 0 6 O 15.9994 -0.628
516 25.5503 19.598 33.7445 0 0 0 6 O 15.9994 -0.636
569 23.7854 15.4069 36.6 0 0 0 6 O 15.9994 -0.621
578 25.5175 13.8044 35.0485 0 0 0 6 O 15.9994 -0.647
766 25.1201 18.265 34.6505 0 0 0 8 Si 28.0855 1.27
784 19.8229 16.9075 36.0455 0 0 0 8 Si 28.0855 1.338
795 22.097 18.9331 35.6325 0 0 0 8 Si 28.0855 1.316
818 24.9243 15.3196 35.4255 0 0 0 8 Si 28.0855 1.288
21 19.6428 14.8476 29.7156 0 0 0 1 H 1.00794 0.075
96 23.4049 17.4678 48.96 0 0 0 1 H 1.00794 0.272
465 21.3729 19.6721 44.5905 0 0 0 6 O 15.9994 -0.668
471 24.1741 19.4316 44.4605 0 0 0 6 O 15.9994 -0.626
473 20.5467 16.5706 44.332 0 0 0 6 O 15.9994 -0.623
477 19.8615 16.8963 37.6535 0 0 0 6 O 15.9994 -0.662
478 25.4447 19.765 38.6745 0 0 0 6 O 15.9994 -0.664
485 23.0223 19.1715 42.3485 0 0 0 6 O 15.9994 -0.689
497 20.8425 19.7682 41.3425 0 0 0 6 O 15.9994 -0.655
498 19.3981 16.1427 40.1425 0 0 0 6 O 15.9994 -0.63
501 21.8134 17.2788 40.9485 0 0 0 6 O 15.9994 -0.648
502 22.6417 15.4656 39.229 0 0 0 6 O 15.9994 -0.679
507 22.7032 19.4435 39.6785 0 0 0 6 O 15.9994 -0.652
509 23.4792 15.4061 41.8545 0 0 0 6 O 15.9994 -0.657
512 24.0119 19.1016 46.8905 0 0 0 6 O 15.9994 -0.623
518 19.4287 18.322 45.723 0 0 0 6 O 15.9994 -0.611
519 24.211 17.385 38.4195 0 0 0 6 O 15.9994 -0.661
523 21.2807 19.4714 47.071 0 0 0 6 O 15.9994 -0.6
524 22.5934 17.9162 48.7735 0 0 0 7 O 15.9994 -0.727
525 22.281 17.1591 46.2645 0 0 0 6 O 15.9994 -0.619
570 25.0759 15.1221 38.8405 0 0 0 6 O 15.9994 -0.647
573 21.1128 14.8476 41.3155 0 0 0 6 O 15.9994 -0.615
575 19.843 13.642 39.503 0 0 0 6 O 15.9994 -0.667
576 22.7704 15.2623 44.4475 0 0 0 6 O 15.9994 -0.661
577 24.6972 13.7527 43.6155 0 0 0 6 O 15.9994 -0.616
579 20.7894 14.854 46.166 0 0 0 6 O 15.9994 -0.607
769 20.2529 19.6944 45.8425 0 0 0 8 Si 28.0855 1.331
770 22.1232 18.8516 41.046 0 0 0 8 Si 28.0855 1.251
773 25.5261 13.2765 44.8995 0 0 0 8 Si 28.0855 1.262
774 22.5443 18.4449 47.2415 0 0 0 8 Si 28.0855 1.283
776 23.8165 15.846 38.1895 0 0 0 8 Si 28.0855 1.296
781 25.5439 18.1867 38.85 0 0 0 8 Si 28.0855 1.348
783 21.6307 15.9667 45.341 0 0 0 8 Si 28.0855 1.303
786 25.1466 19.1075 45.7155 0 0 0 8 Si 28.0855 1.268
789 22.3173 15.761 40.798 0 0 0 8 Si 28.0855 1.334
816 23.34 14.4662 43.163 0 0 0 8 Si 28.0855 1.325
817 19.9551 13.4602 46.1875 0 0 0 8 Si 28.0855 1.293
819 19.66 14.687 40.7045 0 0 0 8 Si 28.0855 1.315
97 21.207 25.9788 31.8345 0 0 0 1 H 1.00794 0.31
98 20.8821 21.69 32.3425 0 0 0 1 H 1.00794 0.274
460 19.7493 24.2887 33.57 0 0 0 6 O 15.9994 -0.594
469 21.1186 26.2686 34.532 0 0 0 6 O 15.9994 -0.567
496 19.4818 22.1484 34.76 0 0 0 6 O 15.9994 -0.613
504 24.5743 22.0866 34.519 0 0 0 6 O 15.9994 -0.659
505 23.6226 23.4486 36.609 0 0 0 6 O 15.9994 -0.635
508 24.829 24.6975 34.843 0 0 0 6 O 15.9994 -0.59
520 21.3747 20.1507 34.8105 0 0 0 6 O 15.9994 -0.653
526 22.3642 23.8366 34.318 0 0 0 6 O 15.9994 -0.618
527 21.7409 25.2857 32.1965 0 0 0 7 O 15.9994 -0.727
528 20.2674 20.9932 32.5205 0 0 0 7 O 15.9994 -0.742
785 21.2588 24.8873 33.6935 0 0 0 8 Si 28.0855 1.33
794 23.8113 23.4685 35.0135 0 0 0 8 Si 28.0855 1.288
797 20.024 20.7747 34.1115 0 0 0 8 Si 28.0855 1.286
95 21.1007 26.2737 48.1195 0 0 0 1 H 1.00794 0.273
461 23.7327 23.5558 39.314 0 0 0 6 O 15.9994 -0.647
470 22.0737 25.3436 40.3635 0 0 0 6 O 15.9994 -0.663
474 25.366 23.4289 44.045 0 0 0 6 O 15.9994 -0.634
476 20.6656 24.7875 37.976 0 0 0 6 O 15.9994 -0.657
480 23.6038 21.5161 43.735 0 0 0 6 O 15.9994 -0.617
481 25.0434 25.3707 45.7645 0 0 0 6 O 15.9994 -0.664
482 20.925 25.6533 45.225 0 0 0 6 O 15.9994 -0.647
483 20.2621 26.1157 47.711 0 0 0 7 O 15.9994 -0.745
484 22.8584 21.4559 38.008 0 0 0 6 O 15.9994 -0.667
487 21.1553 23.0021 44.749 0 0 0 6 O 15.9994 -0.656
492 24.3689 25.1692 41.2535 0 0 0 6 O 15.9994 -0.654
493 21.9355 21.3513 43.292 0 0 0 6 O 15.9994 -0.616
494 19.7085 24.6179 40.3085 0 0 0 6 O 15.9994 -0.613
500 25.4256 22.1588 38.0615 0 0 0 6 O 15.9994 -0.634
510 24.8423 22.6995 41.545 0 0 0 6 O 15.9994 -0.701
514 20.2908 22.3356 41.445 0 0 0 6 O 15.9994 -0.715
515 20.1174 24.5377 42.905 0 0 0 6 O 15.9994 -0.687
517 20.4717 20.6195 38.8265 0 0 0 6 O 15.9994 -0.632
521 22.5754 23.8295 42.623 0 0 0 6 O 15.9994 -0.703
522 23.4245 23.2001 45.3 0 0 0 6 O 15.9994 -0.658
584 22.6705 26.5038 42.7365 0 0 0 6 O 15.9994 -0.648
762 20.7475 25.4545 39.449 0 0 0 8 Si 28.0855 1.301
763 24.952 23.7451 45.574 0 0 0 8 Si 28.0855 1.255
764 22.8046 20.0299 43.7395 0 0 0 8 Si 28.0855 1.333
771 24.8351 23.8788 40.437 0 0 0 8 Si 28.0855 1.3
772 22.8635 25.2263 41.7815 0 0 0 8 Si 28.0855 1.324
777 20.6216 21.0336 42.3175 0 0 0 8 Si 28.0855 1.318
778 23.8979 22.6716 37.988 0 0 0 8 Si 28.0855 1.291
782 20.3049 24.3513 44.4985 0 0 0 8 Si 28.0855 1.346
787 22.5421 22.765 43.923 0 0 0 8 Si 28.0855 1.358
790 19.5442 23.74 41.62 0 0 0 8 Si 28.0855 1.336
793 24.9902 22.1792 43.0775 0 0 0 8 Si 28.0855 1.338
796 21.9854 20.1929 38.4545 0 0 0 8 Si 28.0855 1.303
821 25.7914 26.5415 44.9175 0 0 0 8 Si 28.0855 1.264
ITEM: TIMESTEP
200
ITEM: NUMBER OF ATOMS
821
ITEM: BOX BOUNDS xy xz yz pp pp pp
0.0000000000000000e+00 2.5871762000000000e+01 5.3336200000000000e-01
0.0000000000000000e+00 2.6544442000000000e+01 0.0000000000000000e+00
0.0000000000000000e+00 5.0000000000000000e+01 0.0000000000000000e+00
ITEM: ATOMS id x y z ix iy iz type element mass q
84 6.2503 1.26833 33.6301 0 0 0 1 H 1.00794 0.261
114 5.36812 4.63608 36.1211 0 0 0 6 O 15.9994 -0.642
631 1.46571 3.64753 36.5715 0 0 0 8 Si 28.0855 1.332
106 6.3544 2.35932 35.709 0 0 0 6 O 15.9994 -0.62
191 2.68764 2.49039 36.5771 0 0 0 6 O 15.9994 -0.665
193 0.506113 2.44807 36.9866 0 0 0 6 O 15.9994 -0.612
206 0.892852 4.60604 35.348 0 0 0 6 O 15.9994 -0.63
592 5.32775 6.29975 36.2566 0 0 0 8 Si 28.0855 1.287
82 4.75458 3.79456 44.5272 0 0 0 1 H 1.00794 0.311
83 2.33093 2.67559 45.7108 0 0 0 1 H 1.00794 0.276
105 5.45761 3.14761 44.3217 0 0 0 7 O 15.9994 -0.768
107 6.03303 4.84184 39.3568 0 0 0 6 O 15.9994 -0.647
110 4.13942 3.36038 38.1805 0 0 0 6 O 15.9994 -0.655
140 5.63174 2.67185 40.334 0 0 0 6 O 15.9994 -0.631
145 6.42205 4.84138 42.4725 0 0 0 6 O 15.9994 -0.661
172 4.26422 0.641803 38.2925 0 0 0 6 O 15.9994 -0.686
173 3.00823 1.47649 42.7872 0 0 0 6 O 15.9994 -0.658
174 0.375791 1.48014 45.0671 0 0 0 6 O 15.9994 -0.628
175 0.668362 2.2176 41.1758 0 0 0 6 O 15.9994 -0.644
176 0.872958 3.41222 42.8355 0 0 0 6 O 15.9994 -0.608
180 3.0363 3.62903 41.2089 0 0 0 6 O 15.9994 -0.653
182 1.65193 4.49953 37.9441 0 0 0 6 O 15.9994 -0.638
187 2.21301 6.19667 42.0399 0 0 0 6 O 15.9994 -0.647
188 3.27829 5.539 39.7444 0 0 0 6 O 15.9994 -0.664
189 2.11057 2.34413 39.1948 0 0 0 6 O 15.9994 -0.648
638 4.15721 0.644162 41.8838 0 0 0 8 Si 28.0855 1.304
197 2.34584 3.1935 44.8649 0 0 0 7 O 15.9994 -0.779
201 0.665387 4.87778 40.4672 0 0 0 6 O 15.9994 -0.682
212 5.48104 0.581547 44.7917 0 0 0 6 O 15.9994 -0.607
215 5.77648 0.864178 41.9293 0 0 0 6 O 15.9994 -0.675
663 0.335417 4.89433 38.8877 1 0 0 8 Si 28.0855 1.35
593 4.85448 5.58491 40.2425 0 0 0 8 Si 28.0855 1.345
599 5.67087 3.33694 38.8344 0 0 0 8 Si 28.0855 1.314
604 5.65872 6.25138 42.6198 0 0 0 8 Si 28.0855 1.367
622 0.837976 1.48436 39.7763 0 0 0 8 Si 28.0855 1.344
627 2.05448 2.56492 41.9619 0 0 0 8 Si 28.0855 1.31
628 0.707625 2.9969 44.4282 0 0 0 8 Si 28.0855 1.243
630 2.27499 5.03268 40.8714 0 0 0 8 Si 28.0855 1.355
634 3.23037 1.93908 38.0393 0 0 0 8 Si 28.0855 1.262
194 4.32648 6.28524 43.5761 0 0 0 6 O 15.9994 -0.646
425 3.28806 0.134269 40.6021 0 1 0 6 O 15.9994 -0.67
137 6.2744 6.46466 37.5393 0 0 0 6 O 15.9994 -0.661
130 5.57619 11.2261 36.8143 0 0 0 6 O 15.9994 -0.64
632 2.54709 10.1024 35.4928 0 0 0 8 Si 28.0855 1.247
179 2.4021 9.38826 36.953 0 0 0 6 O 15.9994 -0.646
633 0.528072 12.3281 36.1727 0 0 0 8 Si 28.0855 1.232
185 2.10388 11.7214 35.7595 0 0 0 6 O 15.9994 -0.639
195 1.32529 7.06892 36.0449 0 0 0 6 O 15.9994 -0.597
207 4.15757 9.7926 34.9395 0 0 0 6 O 15.9994 -0.643
208 1.4756 9.14079 34.5087 0 0 0 6 O 15.9994 -0.64
603 5.73851 10.282 35.4453 0 0 0 8 Si 28.0855 1.293
637 2.64537 7.80401 36.759 0 0 0 8 Si 28.0855 1.326
615 0.347178 7.9244 34.9961 0 0 0 8 Si 28.0855 1.265
26 6.23172 13.0234 32.556 0 0 0 1 H 1.00794 0.126
183 3.82978 6.97149 35.8906 0 0 0 6 O 15.9994 -0.686
133 6.09804 6.66525 34.8915 0 0 0 6 O 15.9994 -0.591
109 4.75556 10.0671 41.5223 0 0 0 6 O 15.9994 -0.664
111 4.82612 7.06251 39.5146 0 0 0 6 O 15.9994 -0.666
136 6.44602 11.646 41.0108 0 0 0 6 O 15.9994 -0.613
131 5.31722 8.84777 38.0207 0 0 0 6 O 15.9994 -0.66
148 4.49973 11.1672 39.2116 0 0 0 6 O 15.9994 -0.592
155 5.71774 11.0368 44.6782 0 0 0 6 O 15.9994 -0.625
171 5.9658 7.23842 45.5841 0 0 0 6 O 15.9994 -0.66
177 0.830369 10.704 39.6564 0 0 0 6 O 15.9994 -0.634
178 1.88155 9.55025 44.3425 0 0 0 6 O 15.9994 -0.592
184 0.626715 8.13424 42.6407 0 0 0 6 O 15.9994 -0.657
613 6.33551 10.1901 41.8778 0 0 0 8 Si 28.0855 1.336
192 2.82244 12.3808 38.1679 0 0 0 6 O 15.9994 -0.641
636 4.1259 12.7933 39.1073 0 0 0 8 Si 28.0855 1.296
196 3.13895 8.40051 41.2428 0 0 0 6 O 15.9994 -0.662
198 1.74332 12.5392 43.5417 0 0 0 6 O 15.9994 -0.64
199 0.709785 6.93658 44.7673 0 0 0 6 O 15.9994 -0.646
200 2.28872 7.27516 38.2149 0 0 0 6 O 15.9994 -0.663
202 3.10872 7.89275 45.7425 0 0 0 6 O 15.9994 -0.661
203 0.51416 7.63544 40.3498 0 0 0 6 O 15.9994 -0.673
204 2.75396 10.492 42.6664 0 0 0 6 O 15.9994 -0.651
205 3.58783 11.9545 45.0744 0 0 0 6 O 15.9994 -0.674
209 4.59104 8.89289 43.8688 0 0 0 6 O 15.9994 -0.637
213 4.52941 12.5136 42.6708 0 0 0 6 O 15.9994 -0.632
412 1.29514 13.1133 40.136 0 0 0 6 O 15.9994 -0.648
611 5.70816 10.4847 38.3143 0 0 0 8 Si 28.0855 1.3
590 4.92339 12.4503 44.2743 0 0 0 8 Si 28.0855 1.358
614 6.11163 7.60672 38.6455 0 0 0 8 Si 28.0855 1.305
621 4.45553 7.45047 44.7704 0 0 0 8 Si 28.0855 1.298
623 1.42957 8.40105 45.4478 0 0 0 8 Si 28.0855 1.252
624 3.76629 9.22093 42.4353 0 0 0 8 Si 28.0855 1.375
625 0.750947 7.53495 38.7463 0 0 0 8 Si 28.0855 1.326
626 1.68742 7.6702 41.4659 0 0 0 8 Si 28.0855 1.306
629 2.49304 11.1317 44.1865 0 0 0 8 Si 28.0855 1.363
635 1.35622 12.1139 38.8918 0 0 0 8 Si 28.0855 1.274
773 0.338125 13.277 44.1617 1 0 0 8 Si 28.0855 1.262
132 5.28939 6.80818 41.1928 0 0 0 6 O 15.9994 -0.647
2 5.60075 14.5267 34.5132 0 0 0 1 H 1.00794 0.247
749 1.82633 16.8737 36.5073 0 0 0 8 Si 28.0855 1.339
62 5.9811 13.7191 34.9723 0 0 0 7 O 15.9994 -0.729
351 5.82136 17.7297 36.1205 0 0 0 6 O 15.9994 -0.642
370 6.33159 19.6312 34.8399 0 0 0 6 O 15.9994 -0.59
422 3.94524 19.7561 35.8673 0 0 0 6 O 15.9994 -0.686
430 3.05955 15.7738 36.5468 0 0 0 6 O 15.9994 -0.662
432 1.02486 15.5109 36.9087 0 0 0 6 O 15.9994 -0.607
445 1.16421 17.8115 35.345 0 0 0 6 O 15.9994 -0.631
708 5.51091 19.3495 36.2122 0 0 0 8 Si 28.0855 1.29
374 6.4527 19.7185 37.4607 0 0 0 6 O 15.9994 -0.661
93 5.07409 16.8099 44.7798 0 0 0 1 H 1.00794 0.308
94 2.84733 15.9462 45.5833 0 0 0 1 H 1.00794 0.278
341 5.62899 16.367 44.0571 0 0 0 7 O 15.9994 -0.767
343 6.30414 18.1217 39.6949 0 0 0 6 O 15.9994 -0.65
346 4.55782 16.8079 38.1339 0 0 0 6 O 15.9994 -0.656
369 4.8622 19.7836 41.5102 0 0 0 6 O 15.9994 -0.647
382 6.66168 17.9274 42.462 0 0 0 6 O 15.9994 -0.662
410 4.67962 14.0604 38.2431 0 0 0 6 O 15.9994 -0.692
411 3.39513 14.7471 42.8205 0 0 0 6 O 15.9994 -0.657
413 0.837702 14.6782 44.997 0 0 0 6 O 15.9994 -0.629
414 1.03324 15.2904 41.2078 0 0 0 6 O 15.9994 -0.644
415 1.14631 16.6337 42.8663 0 0 0 6 O 15.9994 -0.608
419 3.31667 16.8486 41.2532 0 0 0 6 O 15.9994 -0.653
421 2.05609 17.7974 37.835 0 0 0 6 O 15.9994 -0.64
426 2.35781 19.3348 41.9626 0 0 0 6 O 15.9994 -0.647
427 3.57792 18.7444 39.6805 0 0 0 6 O 15.9994 -0.664
428 2.51966 15.6711 39.2268 0 0 0 6 O 15.9994 -0.647
756 4.51487 13.9388 41.8661 0 0 0 8 Si 28.0855 1.302
436 2.49842 16.7977 45.1001 0 0 0 7 O 15.9994 -0.776
440 1.00247 17.8988 40.3425 0 0 0 6 O 15.9994 -0.682
451 5.67883 13.8033 44.8069 0 0 0 6 O 15.9994 -0.589
454 6.16028 14.0587 41.7534 0 0 0 6 O 15.9994 -0.676
781 0.755196 18.146 38.7725 1 0 0 8 Si 28.0855 1.348
709 5.0976 19.1596 40.0204 0 0 0 8 Si 28.0855 1.341
716 5.98588 16.7034 38.9702 0 0 0 8 Si 28.0855 1.311
721 5.93911 19.3599 42.6677 0 0 0 8 Si 28.0855 1.367
740 1.19926 14.6856 39.7109 0 0 0 8 Si 28.0855 1.345
745 2.3187 15.7958 42.0836 0 0 0 8 Si 28.0855 1.312
746 1.0002 16.2854 44.4565 0 0 0 8 Si 28.0855 1.234
748 2.55543 18.2268 40.8163 0 0 0 8 Si 28.0855 1.356
752 3.68192 15.3827 38.0189 0 0 0 8 Si 28.0855 1.266
433 4.75052 19.4584 43.8274 0 0 0 6 O 15.9994 -0.647
377 5.83845 15.9408 40.3728 0 0 0 6 O 15.9994 -0.629
186 3.6533 13.6385 40.4889 0 0 0 6 O 15.9994 -0.668
367 5.44675 24.4793 36.6924 0 0 0 6 O 15.9994 -0.645
751 0.598561 25.5988 36.106 0 0 0 8 Si 28.0855 1.251
418 3.29882 22.4897 36.743 0 0 0 6 O 15.9994 -0.644
755 2.9292 20.8764 36.6666 0 0 0 8 Si 28.0855 1.329
424 2.14164 24.9105 35.8272 0 0 0 6 O 15.9994 -0.645
434 1.52648 20.3107 36.0696 0 0 0 6 O 15.9994 -0.599
446 4.22994 23.2404 34.6577 0 0 0 6 O 15.9994 -0.643
447 1.66225 22.3249 34.4513 0 0 0 6 O 15.9994 -0.638
720 5.78652 23.5471 35.3617 0 0 0 8 Si 28.0855 1.285
750 2.70386 23.2926 35.3935 0 0 0 8 Si 28.0855 1.25
733 0.626053 21.1718 35.024 0 0 0 8 Si 28.0855 1.268
375 6.54562 22.072 35.7618 0 0 0 6 O 15.9994 -0.615
345 4.98544 23.489 41.5262 0 0 0 6 O 15.9994 -0.664
347 5.32304 20.7423 39.6711 0 0 0 6 O 15.9994 -0.666
729 5.98184 23.967 38.1762 0 0 0 8 Si 28.0855 1.299
753 1.34044 25.472 38.8699 0 0 0 8 Si 28.0855 1.272
385 4.7697 24.3918 39.2136 0 0 0 6 O 15.9994 -0.585
392 6.02504 24.4176 44.6227 0 0 0 6 O 15.9994 -0.624
409 6.35666 20.6363 45.5652 0 0 0 6 O 15.9994 -0.66
416 0.984082 24.0013 39.5101 0 0 0 6 O 15.9994 -0.634
417 2.08929 22.8473 44.3389 0 0 0 6 O 15.9994 -0.592
423 0.869707 21.3757 42.6684 0 0 0 6 O 15.9994 -0.657
821 0.688054 26.5072 44.263 1 0 0 8 Si 28.0855 1.264
431 2.86722 25.5692 38.1912 0 0 0 6 O 15.9994 -0.641
754 4.21089 25.912 39.1663 0 0 0 8 Si 28.0855 1.303
435 3.32173 21.8222 41.2329 0 0 0 6 O 15.9994 -0.662
437 2.01806 25.721 43.681 0 0 0 6 O 15.9994 -0.641
438 1.13494 20.1301 44.9945 0 0 0 6 O 15.9994 -0.644
439 2.72892 20.5652 38.2484 0 0 0 6 O 15.9994 -0.663
441 3.4321 21.2811 45.8379 0 0 0 6 O 15.9994 -0.662
442 1.23638 21.4025 40.1915 0 0 0 6 O 15.9994 -0.672
443 3.0963 23.8973 42.8234 0 0 0 6 O 15.9994 -0.651
444 3.91 25.2075 45.2254 0 0 0 6 O 15.9994 -0.675
448 4.95066 22.1078 43.7969 0 0 0 6 O 15.9994 -0.636
452 4.80763 25.8007 42.7417 0 0 0 6 O 15.9994 -0.628
731 6.56941 23.481 41.8485 0 0 0 8 Si 28.0855 1.336
583 1.32525 26.4677 40.2216 0 0 0 6 O 15.9994 -0.649
706 5.19202 25.797 44.3593 0 0 0 8 Si 28.0855 1.344
732 6.32996 21.0358 38.4582 0 0 0 8 Si 28.0855 1.308
739 4.80575 20.7725 44.826 0 0 0 8 Si 28.0855 1.299
741 1.72674 21.7237 45.5121 0 0 0 8 Si 28.0855 1.255
742 4.06342 22.5773 42.4961 0 0 0 8 Si 28.0855 1.376
743 1.16924 20.815 38.7576 0 0 0 8 Si 28.0855 1.326
744 1.96828 20.9011 41.5311 0 0 0 8 Si 28.0855 1.306
747 2.80056 24.3964 44.3565 0 0 0 8 Si 28.0855 1.363
373 6.6756 24.916 41.0385 0 0 0 6 O 15.9994 -0.612
79 9.25396 1.19915 34.2272 0 0 0 1 H 1.00794 0.282
219 12.4413 0.613152 35.3676 0 0 0 6 O 15.9994 -0.634
117 8.18214 4.29389 35.5821 0 0 0 6 O 15.9994 -0.638
128 11.7065 3.41715 35.0258 0 0 0 6 O 15.9994 -0.632
141 10.8459 5.40128 36.441 0 0 0 6 O 15.9994 -0.657
639 7.4163 1.10048 35.3415 0 0 0 8 Si 28.0855 1.243
158 12.4037 6.46013 34.3648 0 0 0 6 O 15.9994 -0.632
166 8.94554 1.6822 35.0499 0 0 0 7 O 15.9994 -0.707
210 10.7574 2.09612 37.2605 0 0 0 6 O 15.9994 -0.645
642 11.9581 2.0992 36.0696 0 0 0 8 Si 28.0855 1.319
221 6.86229 0.584938 33.8647 0 0 0 7 O 15.9994 -0.735
591 12.0465 5.05849 35.3225 0 0 0 8 Si 28.0855 1.264
608 6.82452 3.75405 36.3688 0 0 0 8 Si 28.0855 1.308
618 9.16024 5.52424 36.1544 0 0 0 8 Si 28.0855 1.292
80 11.156 4.28104 47.7292 0 0 0 1 H 1.00794 0.273
641 7.01226 0.406734 45.4259 0 0 0 8 Si 28.0855 1.287
108 8.59787 6.21522 44.0592 0 0 0 6 O 15.9994 -0.669
113 11.1233 6.00954 43.7329 0 0 0 6 O 15.9994 -0.626
115 7.89694 3.0262 43.6738 0 0 0 6 O 15.9994 -0.623
119 7.01594 3.07691 37.8414 0 0 0 6 O 15.9994 -0.656
120 12.5692 6.37331 38.3439 0 0 0 6 O 15.9994 -0.664
127 10.3781 6.50505 41.9919 0 0 0 6 O 15.9994 -0.689
139 7.93565 6.58564 41.1172 0 0 0 6 O 15.9994 -0.655
307 12.5218 4.2998 45.4002 0 0 0 6 O 15.9994 -0.597
143 8.59403 4.2873 40.6759 0 0 0 6 O 15.9994 -0.649
144 9.76041 2.04833 39.5261 0 0 0 6 O 15.9994 -0.677
586 6.69544 4.12672 43.9706 0 0 0 8 Si 28.0855 1.301
151 10.341 2.54216 42.2376 0 0 0 6 O 15.9994 -0.657
154 10.9408 6.11392 46.2311 0 0 0 6 O 15.9994 -0.621
643 6.60715 1.36047 40.5611 0 0 0 8 Si 28.0855 1.319
161 11.5051 4.0846 38.569 0 0 0 6 O 15.9994 -0.659
165 8.43597 5.91551 46.6737 0 0 0 6 O 15.9994 -0.6
167 10.2131 3.99974 47.6986 0 0 0 7 O 15.9994 -0.727
168 9.75957 3.83789 45.0552 0 0 0 6 O 15.9994 -0.622
211 12.0845 1.21881 39.0531 0 0 0 6 O 15.9994 -0.643
214 8.01896 1.75136 41.3542 0 0 0 6 O 15.9994 -0.615
216 6.72684 0.224624 39.3555 0 0 0 6 O 15.9994 -0.665
217 9.98862 1.3717 44.5575 0 0 0 6 O 15.9994 -0.66
218 11.876 0.383764 42.9271 0 0 0 6 O 15.9994 -0.617
220 7.69898 1.79992 46.012 0 0 0 6 O 15.9994 -0.602
594 7.51864 6.42069 45.3708 0 0 0 8 Si 28.0855 1.33
595 9.32715 5.76814 40.9348 0 0 0 8 Si 28.0855 1.25
598 9.77022 4.89791 46.3627 0 0 0 8 Si 28.0855 1.283
600 11.1534 2.4864 38.828 0 0 0 8 Si 28.0855 1.286
160 6.82492 4.94755 45.3769 0 0 0 6 O 15.9994 -0.61
607 8.78667 2.48809 44.9326 0 0 0 8 Si 28.0855 1.308
609 12.149 5.91526 45.0886 0 0 0 8 Si 28.0855 1.269
612 9.27487 2.74273 40.9308 0 0 0 8 Si 28.0855 1.335
640 10.3665 1.03889 42.9797 0 0 0 8 Si 28.0855 1.325
153 8.63555 5.64879 37.7409 0 0 0 6 O 15.9994 -0.622
149 9.91542 6.60936 39.6087 0 0 0 6 O 15.9994 -0.652
7 11.2137 12.1551 31.9059 0 0 0 1 H 1.00794 0.135
8 12.7201 12.7793 32.5498 0 0 0 1 H 1.00794 0.071
25 7.13883 12.7943 30.945 0 0 0 1 H 1.00794 0.064
36 11.9724 12.9683 31.7445 0 0 0 2 C 12.0107 -0.002
54 6.80549 11.2318 34.5523 0 0 0 6 O 15.9994 -0.583
55 8.26038 12.9311 36.1514 0 0 0 6 O 15.9994 -0.597
56 9.39486 10.3187 35.5513 0 0 0 6 O 15.9994 -0.644
66 9.032 12.1604 33.6983 0 0 0 6 O 15.9994 -0.613
67 12.518 12.8313 30.4291 0 0 0 7 O 15.9994 -0.606
72 8.36131 11.6228 35.1147 0 0 0 8 Si 28.0855 1.329
81 7.80578 7.78972 33.0568 0 0 0 1 H 1.00794 0.271
138 6.82004 9.14228 35.9397 0 0 0 6 O 15.9994 -0.623
146 11.4534 8.57498 35.2708 0 0 0 6 O 15.9994 -0.653
147 11.1524 10.3026 37.3771 0 0 0 6 O 15.9994 -0.624
150 12.1288 11.3191 35.0799 0 0 0 6 O 15.9994 -0.605
162 8.791 6.9377 35.2972 0 0 0 6 O 15.9994 -0.635
169 7.5809 8.55892 33.6597 0 0 0 7 O 15.9994 -0.745
617 11.108 10.1631 35.7303 0 0 0 8 Si 28.0855 1.251
620 7.29995 7.75629 35.1307 0 0 0 8 Si 28.0855 1.285
121 6.61126 7.57423 42.9063 0 0 0 6 O 15.9994 -0.669
104 10.6411 10.0669 39.322 0 0 0 6 O 15.9994 -0.647
112 9.05535 12.5143 40.231 0 0 0 6 O 15.9994 -0.663
116 12.4867 10.3832 43.2109 0 0 0 6 O 15.9994 -0.633
118 7.272 10.8327 38.7244 0 0 0 6 O 15.9994 -0.657
122 10.6518 8.42836 43.5026 0 0 0 6 O 15.9994 -0.617
123 12.3447 12.0417 45.2618 0 0 0 6 O 15.9994 -0.667
124 8.12842 12.4863 44.73 0 0 0 6 O 15.9994 -0.647
125 6.67536 12.8954 46.6381 0 0 0 7 O 15.9994 -0.745
616 11.9166 8.99043 42.5832 0 0 0 8 Si 28.0855 1.338
129 8.22097 9.78237 44.2794 0 0 0 6 O 15.9994 -0.656
134 11.424 11.8995 41.0478 0 0 0 6 O 15.9994 -0.654
135 8.87267 8.32432 43.2043 0 0 0 6 O 15.9994 -0.616
298 12.7764 12.3382 37.6771 0 0 0 6 O 15.9994 -0.657
142 12.8217 8.72011 38.0682 0 0 0 6 O 15.9994 -0.634
152 11.5811 9.16638 41.0255 0 0 0 6 O 15.9994 -0.701
156 7.30865 9.19115 41.112 0 0 0 6 O 15.9994 -0.714
157 6.9849 11.4654 42.64 0 0 0 6 O 15.9994 -0.687
159 7.68991 8.09594 38.9328 0 0 0 6 O 15.9994 -0.632
163 9.27255 10.4797 42.0019 0 0 0 6 O 15.9994 -0.703
164 10.3096 10.5246 44.7236 0 0 0 6 O 15.9994 -0.658
342 9.61004 13.0137 42.6549 0 0 0 6 O 15.9994 -0.648
587 7.52486 11.9928 39.8757 0 0 0 8 Si 28.0855 1.299
588 11.9594 10.4396 44.7978 0 0 0 8 Si 28.0855 1.251
589 9.85732 7.01564 43.4156 0 0 0 8 Si 28.0855 1.331
596 11.887 10.5807 40.2637 0 0 0 8 Si 28.0855 1.298
597 9.87015 11.957 41.4853 0 0 0 8 Si 28.0855 1.325
601 7.92276 7.94935 41.9734 0 0 0 8 Si 28.0855 1.319
602 11.1854 8.96855 38.2819 0 0 0 8 Si 28.0855 1.296
606 7.26463 11.1477 44.2038 0 0 0 8 Si 28.0855 1.344
610 9.64806 9.71497 43.3947 0 0 0 8 Si 28.0855 1.358
619 8.91071 7.13737 38.4192 0 0 0 8 Si 28.0855 1.306
170 12.6856 9.29282 45.7777 0 0 0 6 O 15.9994 -0.659
126 9.99169 8.05038 37.5644 0 0 0 6 O 15.9994 -0.667
3 9.52873 13.8829 30.8025 0 0 0 1 H 1.00794 0.131
4 9.52595 15.4105 31.7463 0 0 0 1 H 1.00794 0.051
5 11.7068 15.027 31.2474 0 0 0 1 H 1.00794 0.149
6 11.4055 14.7901 33.0325 0 0 0 1 H 1.00794 0.068
12 12.5415 14.186 28.2464 0 0 0 1 H 1.00794 0.159
736 9.42997 18.8473 36.0479 0 0 0 8 Si 28.0855 1.281
30 10.9181 17.716 29.8799 0 0 0 1 H 1.00794 0.075
31 10.7237 19.4843 31.5007 0 0 0 1 H 1.00794 0.101
34 9.73116 14.2816 31.7819 0 0 0 2 C 12.0107 -0.252
35 11.2742 14.3232 32.0015 0 0 0 2 C 12.0107 -0.219
46 7.0452 13.4116 31.8915 0 0 0 2 C 12.0107 -0.371
759 12.2253 15.2377 36.1498 0 0 0 8 Si 28.0855 1.223
48 11.6998 18.4252 29.9492 0 0 0 4 C 12.0107 -0.123
49 11.5879 19.4032 30.9 0 0 0 4 C 12.0107 0.02
52 12.9489 18.1988 29.3851 0 0 0 4 C 12.0107 0.075
60 7.07457 15.3162 36.6103 0 0 0 6 O 15.9994 -0.621
61 8.40358 14.7548 34.1303 0 0 0 6 O 15.9994 -0.593
71 12.8785 17.0682 27.3279 0 0 0 6 O 15.9994 -0.558
74 7.49888 14.2063 35.3935 0 0 0 8 Si 28.0855 1.257
76 8.48873 13.5241 32.9991 0 0 0 8 Si 28.0855 0.901
354 8.59728 17.4555 35.5818 0 0 0 6 O 15.9994 -0.637
365 11.9682 16.5652 35.017 0 0 0 6 O 15.9994 -0.635
378 11.1082 18.7596 36.3364 0 0 0 6 O 15.9994 -0.661
24 6.80676 14.4297 31.4449 0 0 0 1 H 1.00794 0.06
395 12.5771 19.6831 34.3869 0 0 0 6 O 15.9994 -0.592
449 11.0318 15.2814 37.4001 0 0 0 6 O 15.9994 -0.667
458 12.767 13.8072 35.3758 0 0 0 6 O 15.9994 -0.643
707 12.3138 18.2287 35.2607 0 0 0 8 Si 28.0855 1.296
725 7.25296 16.9649 36.5294 0 0 0 8 Si 28.0855 1.309
99 10.6635 17.8527 48.1983 0 0 0 1 H 1.00794 0.269
344 8.93384 19.4384 43.9961 0 0 0 6 O 15.9994 -0.669
350 11.4196 19.3071 43.436 0 0 0 6 O 15.9994 -0.624
352 8.05186 16.0609 43.6296 0 0 0 6 O 15.9994 -0.622
356 7.44098 16.9044 38.1818 0 0 0 6 O 15.9994 -0.646
357 12.9601 19.5021 38.1269 0 0 0 6 O 15.9994 -0.665
364 10.6042 19.8695 41.6815 0 0 0 6 O 15.9994 -0.69
376 8.16526 19.7261 41.1319 0 0 0 6 O 15.9994 -0.655
760 6.94671 14.7197 40.4751 0 0 0 8 Si 28.0855 1.318
380 9.03527 17.5549 41.4432 0 0 0 6 O 15.9994 -0.648
381 9.79505 15.9886 39.3062 0 0 0 6 O 15.9994 -0.675
702 7.01894 17.2779 43.9097 0 0 0 8 Si 28.0855 1.307
388 10.8001 15.5333 41.9693 0 0 0 6 O 15.9994 -0.658
391 11.1937 19.4007 46.0452 0 0 0 6 O 15.9994 -0.621
549 12.7069 17.5358 45.1719 0 0 0 6 O 15.9994 -0.605
398 12.0274 17.3237 38.4 0 0 0 6 O 15.9994 -0.655
402 8.65629 19.048 46.5846 0 0 0 6 O 15.9994 -0.599
403 10.5137 17.2023 47.4687 0 0 0 7 O 15.9994 -0.726
404 9.88651 17.1517 44.9013 0 0 0 6 O 15.9994 -0.621
450 12.1645 14.5488 39.3556 0 0 0 6 O 15.9994 -0.638
453 8.36872 14.9728 41.2582 0 0 0 6 O 15.9994 -0.614
455 6.96048 13.4779 39.3612 0 0 0 6 O 15.9994 -0.665
456 10.2898 14.7143 44.4992 0 0 0 6 O 15.9994 -0.661
457 12.1693 13.5158 42.9527 0 0 0 6 O 15.9994 -0.617
459 8.06154 14.9741 45.9967 0 0 0 6 O 15.9994 -0.607
710 7.81547 19.6318 45.3135 0 0 0 8 Si 28.0855 1.335
711 9.59834 18.9967 40.778 0 0 0 8 Si 28.0855 1.25
715 10.0306 18.1955 46.2121 0 0 0 8 Si 28.0855 1.283
717 11.4071 15.9142 38.8851 0 0 0 8 Si 28.0855 1.281
397 7.03038 18.2222 45.2633 0 0 0 6 O 15.9994 -0.611
724 9.00208 15.7031 44.8511 0 0 0 8 Si 28.0855 1.301
727 12.3603 19.1601 44.8187 0 0 0 8 Si 28.0855 1.26
730 9.55385 16.0537 40.946 0 0 0 8 Si 28.0855 1.336
757 10.6502 14.2441 42.9962 0 0 0 8 Si 28.0855 1.324
758 7.20625 13.7017 45.2821 0 0 0 8 Si 28.0855 1.292
386 10.3413 19.7428 39.5455 0 0 0 6 O 15.9994 -0.65
390 9.01599 18.9263 37.6317 0 0 0 6 O 15.9994 -0.622
78 7.0312 13.397 47.4242 0 0 0 1 H 1.00794 0.27
53 12.6206 20.1882 31.2795 0 0 0 5 N 14.0067 -0.342
91 8.8733 24.9755 33.3269 0 0 0 1 H 1.00794 0.31
92 8.09566 21.0161 32.9778 0 0 0 1 H 1.00794 0.283
339 7.04084 24.4063 34.5804 0 0 0 6 O 15.9994 -0.598
348 8.28599 26.2591 36.1894 0 0 0 6 O 15.9994 -0.569
363 10.0034 21.4881 37.5083 0 0 0 6 O 15.9994 -0.666
383 11.6782 22.0183 35.2747 0 0 0 6 O 15.9994 -0.648
384 11.3874 23.6026 37.3791 0 0 0 6 O 15.9994 -0.641
387 12.4329 24.5465 35.175 0 0 0 6 O 15.9994 -0.592
399 8.91381 20.2945 35.2742 0 0 0 6 O 15.9994 -0.645
405 9.50286 23.5565 35.6632 0 0 0 6 O 15.9994 -0.616
406 9.47622 25.2253 34.0525 0 0 0 7 O 15.9994 -0.72
407 7.28502 21.3893 33.3583 0 0 0 7 O 15.9994 -0.743
726 8.50756 24.8617 35.3013 0 0 0 8 Si 28.0855 1.339
735 11.2431 23.5463 35.7735 0 0 0 8 Si 28.0855 1.308
738 7.37592 20.851 34.9593 0 0 0 8 Si 28.0855 1.292
340 10.8706 23.3186 39.319 0 0 0 6 O 15.9994 -0.647
349 9.36074 25.7863 40.087 0 0 0 6 O 15.9994 -0.663
353 12.7145 23.6334 43.1607 0 0 0 6 O 15.9994 -0.636
355 7.37618 24.7964 38.3958 0 0 0 6 O 15.9994 -0.657
359 10.9264 21.7347 43.3544 0 0 0 6 O 15.9994 -0.617
360 12.4396 25.3865 45.12 0 0 0 6 O 15.9994 -0.661
361 8.51335 25.8163 44.7465 0 0 0 6 O 15.9994 -0.631
362 7.20476 26.1295 46.84 0 0 0 7 O 15.9994 -0.75
737 9.25736 20.3326 38.4287 0 0 0 8 Si 28.0855 1.305
366 8.47214 23.0857 44.1815 0 0 0 6 O 15.9994 -0.655
371 11.7056 25.0766 41.2412 0 0 0 6 O 15.9994 -0.654
372 9.05955 21.5671 43.1804 0 0 0 6 O 15.9994 -0.617
368 6.88404 22.5623 38.1091 0 0 0 6 O 15.9994 -0.654
379 12.8498 21.9962 37.9972 0 0 0 6 O 15.9994 -0.634
389 12.003 22.4361 40.822 0 0 0 6 O 15.9994 -0.7
393 7.51347 22.4005 41.0628 0 0 0 6 O 15.9994 -0.715
394 7.36653 24.6861 42.6153 0 0 0 6 O 15.9994 -0.689
396 7.87677 20.9238 39.063 0 0 0 6 O 15.9994 -0.633
400 9.49388 23.7714 41.8851 0 0 0 6 O 15.9994 -0.704
401 10.4979 23.7881 44.6548 0 0 0 6 O 15.9994 -0.656
582 9.80753 26.3956 42.6012 0 0 0 6 O 15.9994 -0.649
703 7.80353 25.3233 39.9064 0 0 0 8 Si 28.0855 1.3
704 12.1576 23.7571 44.6945 0 0 0 8 Si 28.0855 1.267
705 10.1151 20.3196 43.1981 0 0 0 8 Si 28.0855 1.332
712 12.1653 23.9213 40.1634 0 0 0 8 Si 28.0855 1.3
713 10.0956 25.2198 41.45 0 0 0 8 Si 28.0855 1.323
718 8.1052 21.1322 41.9145 0 0 0 8 Si 28.0855 1.318
719 11.3001 22.1723 38.2077 0 0 0 8 Si 28.0855 1.285
723 7.5838 24.532 44.2078 0 0 0 8 Si 28.0855 1.359
728 9.90374 22.9926 43.2885 0 0 0 8 Si 28.0855 1.36
540 12.9842 25.5503 37.7119 0 0 0 6 O 15.9994 -0.666
734 12.1658 22.293 42.4545 0 0 0 8 Si 28.0855 1.338
408 12.9368 22.5619 45.6441 0 0 0 6 O 15.9994 -0.658
358 6.85376 20.7239 42.8215 0 0 0 6 O 15.9994 -0.669
103 7.82321 26.5927 47.4627 0 -1 0 1 H 1.00794 0.276
90 18.8443 1.39345 33.4364 0 0 0 1 H 1.00794 0.261
232 18.0014 4.62987 36.1291 0 0 0 6 O 15.9994 -0.642
224 18.9981 2.34044 35.4855 0 0 0 6 O 15.9994 -0.62
255 18.8993 6.60694 37.4715 0 0 0 6 O 15.9994 -0.66
308 15.6636 2.82288 36.738 0 0 0 6 O 15.9994 -0.666
310 13.2895 2.25164 36.9736 0 0 0 6 O 15.9994 -0.611
323 13.6671 4.61782 35.4419 0 0 0 6 O 15.9994 -0.631
650 17.9201 6.30072 36.1786 0 0 0 8 Si 28.0855 1.289
689 14.1664 3.57928 36.6151 0 0 0 8 Si 28.0855 1.331
88 17.8375 3.10251 44.9902 0 0 0 1 H 1.00794 0.309
89 14.944 2.76051 45.8945 0 0 0 1 H 1.00794 0.278
223 17.8873 3.25062 44.0027 0 0 0 7 O 15.9994 -0.767
225 18.6682 4.66959 39.2921 0 0 0 6 O 15.9994 -0.647
228 16.7747 2.59816 39.1885 0 0 0 6 O 15.9994 -0.655
258 18.8891 2.88637 40.2559 0 0 0 6 O 15.9994 -0.63
250 17.757 6.61123 41.3081 0 0 0 6 O 15.9994 -0.647
289 16.8407 0.452059 38.1001 0 0 0 6 O 15.9994 -0.686
290 15.639 1.3323 42.7362 0 0 0 6 O 15.9994 -0.658
291 12.9141 1.45679 45.1531 0 0 0 6 O 15.9994 -0.628
292 13.2565 2.09208 41.3434 0 0 0 6 O 15.9994 -0.645
293 13.42 3.44348 42.9446 0 0 0 6 O 15.9994 -0.607
297 15.5144 3.57167 41.3076 0 0 0 6 O 15.9994 -0.653
299 14.3149 4.43673 37.9403 0 0 0 6 O 15.9994 -0.638
304 14.8868 6.05033 42.1155 0 0 0 6 O 15.9994 -0.647
305 15.9658 5.3563 39.7295 0 0 0 6 O 15.9994 -0.665
306 14.7096 2.18543 39.2152 0 0 0 6 O 15.9994 -0.648
696 16.8292 0.688675 41.7885 0 0 0 8 Si 28.0855 1.303
314 14.9483 3.28225 45.0665 0 0 0 7 O 15.9994 -0.776
318 13.2617 4.80958 40.3867 0 0 0 6 O 15.9994 -0.682
329 18.0323 0.615045 44.8546 0 0 0 6 O 15.9994 -0.591
332 18.4778 1.05023 41.8827 0 0 0 6 O 15.9994 -0.675
605 13.0262 4.82839 38.7933 0 0 0 8 Si 28.0855 1.35
651 17.5252 5.43004 40.2003 0 0 0 8 Si 28.0855 1.344
657 18.2224 3.18033 38.7343 0 0 0 8 Si 28.0855 1.313
662 18.256 6.09427 42.7153 0 0 0 8 Si 28.0855 1.368
680 13.5202 1.31528 39.9218 0 0 0 8 Si 28.0855 1.345
685 14.5979 2.53299 42.1808 0 0 0 8 Si 28.0855 1.31
686 13.341 3.06914 44.5405 0 0 0 8 Si 28.0855 1.235
688 14.846 5.01106 40.8689 0 0 0 8 Si 28.0855 1.356
692 15.8266 1.82357 38.0812 0 0 0 8 Si 28.0855 1.262
311 17.0205 6.15516 43.8005 0 0 0 6 O 15.9994 -0.645
820 12.7158 0.00638632 44.2892 0 1 0 8 Si 28.0855 1.267
695 15.3213 7.67075 36.709 0 0 0 8 Si 28.0855 1.325
10 14.5341 12.4609 30.8984 0 0 0 1 H 1.00794 0.114
13 13.7162 11.6797 28.2746 0 0 0 1 H 1.00794 0.183
14 14.307 12.6227 27.0241 0 0 0 1 H 1.00794 0.084
15 15.5183 11.9079 28.0667 0 0 0 1 H 1.00794 0.094
691 13.1563 12.2282 36.0396 0 0 0 8 Si 28.0855 1.239
23 18.7739 12.1048 31.8543 0 0 0 1 H 1.00794 0.134
37 13.8565 13.2378 30.3847 0 0 0 2 C 12.0107 0.088
40 14.5533 12.4177 28.0659 0 0 0 2 C 12.0107 -0.446
248 18.1184 11.2655 36.7671 0 0 0 6 O 15.9994 -0.637
690 15.2861 9.93177 35.4491 0 0 0 8 Si 28.0855 1.262
296 15.1355 9.24814 36.9208 0 0 0 6 O 15.9994 -0.649
673 13.0119 7.94922 35.0512 0 0 0 8 Si 28.0855 1.273
302 14.7605 11.5701 35.7146 0 0 0 6 O 15.9994 -0.637
312 13.8468 7.12412 36.1673 0 0 0 6 O 15.9994 -0.599
324 16.9026 9.84218 34.8773 0 0 0 6 O 15.9994 -0.64
325 14.0641 9.18623 34.4692 0 0 0 6 O 15.9994 -0.64
661 18.4624 10.2665 35.5138 0 0 0 8 Si 28.0855 1.295
20 18.4693 12.9689 29.4719 0 0 0 1 H 1.00794 0.123
251 18.6765 6.76341 34.8262 0 0 0 6 O 15.9994 -0.588
300 16.3305 6.69174 35.8591 0 0 0 6 O 15.9994 -0.686
693 13.8292 12.0425 38.9011 0 0 0 8 Si 28.0855 1.276
227 17.5156 9.92604 41.4834 0 0 0 6 O 15.9994 -0.665
229 17.4722 6.91021 39.4612 0 0 0 6 O 15.9994 -0.666
687 15.2828 11.0411 44.2495 0 0 0 8 Si 28.0855 1.367
694 16.58 12.6579 39.2087 0 0 0 8 Si 28.0855 1.301
266 17.0751 11.1058 39.2822 0 0 0 6 O 15.9994 -0.588
273 18.4556 11.1402 44.7059 0 0 0 6 O 15.9994 -0.628
288 18.7436 7.34731 45.6085 0 0 0 6 O 15.9994 -0.659
294 13.479 10.6147 39.6557 0 0 0 6 O 15.9994 -0.636
295 14.6037 9.46281 44.3391 0 0 0 6 O 15.9994 -0.593
301 13.2337 7.91017 42.6739 0 0 0 6 O 15.9994 -0.657
671 19.0381 10.1257 41.9259 0 0 0 8 Si 28.0855 1.334
309 15.3288 12.3013 38.1998 0 0 0 6 O 15.9994 -0.641
669 18.2737 10.5818 38.2917 0 0 0 8 Si 28.0855 1.307
313 15.7651 8.32468 41.2527 0 0 0 6 O 15.9994 -0.662
315 14.5056 12.4546 43.6964 0 0 0 6 O 15.9994 -0.638
316 13.6035 6.85241 44.8203 0 0 0 6 O 15.9994 -0.644
317 15.058 7.21729 38.2757 0 0 0 6 O 15.9994 -0.662
319 15.7978 7.97979 45.856 0 0 0 6 O 15.9994 -0.662
320 13.1712 7.31492 40.4363 0 0 0 6 O 15.9994 -0.673
321 15.5649 10.5323 42.7253 0 0 0 6 O 15.9994 -0.653
322 16.3712 11.8016 45.2595 0 0 0 6 O 15.9994 -0.673
326 17.323 8.86756 43.9204 0 0 0 6 O 15.9994 -0.637
330 17.2633 12.5282 42.7634 0 0 0 6 O 15.9994 -0.632
532 13.7653 12.9965 40.2112 0 0 0 6 O 15.9994 -0.649
648 17.5683 12.5246 44.3809 0 0 0 8 Si 28.0855 1.376
672 18.635 7.70043 38.6219 0 0 0 8 Si 28.0855 1.307
679 17.1506 7.49289 44.8691 0 0 0 8 Si 28.0855 1.296
681 14.1512 8.31967 45.4704 0 0 0 8 Si 28.0855 1.254
682 16.4638 9.15686 42.4694 0 0 0 8 Si 28.0855 1.374
683 13.5571 7.52706 38.8817 0 0 0 8 Si 28.0855 1.325
684 14.3752 7.52624 41.5659 0 0 0 8 Si 28.0855 1.307
254 19.1501 11.5514 41.0249 0 0 0 6 O 15.9994 -0.614
249 17.7547 9.01253 38.0759 0 0 0 6 O 15.9994 -0.659
303 16.1711 13.267 40.7091 0 0 0 6 O 15.9994 -0.671
714 13.0967 13.1545 44.2776 0 0 0 8 Si 28.0855 1.267
11 13.8872 14.902 27.2796 0 0 0 1 H 1.00794 0.141
17 15.705 15.4526 29.3856 0 0 0 1 H 1.00794 0.095
18 17.7831 14.5878 31.887 0 0 0 1 H 1.00794 0.12
19 17.887 15.3884 30.2783 0 0 0 1 H 1.00794 0.127
16 16.5122 14.1551 28.3138 0 0 0 1 H 1.00794 0.123
9 13.9004 14.1244 31.0304 0 0 0 1 H 1.00794 0.142
33 15.0451 18.9477 29.2944 0 0 0 1 H 1.00794 0.088
38 14.4824 13.6568 28.9807 0 0 0 2 C 12.0107 0.092
39 13.5415 14.667 28.3495 0 0 0 2 C 12.0107 0.084
41 15.9004 14.3513 29.2324 0 0 0 2 C 12.0107 0.028
42 17.6879 14.4183 30.8039 0 0 0 2 C 12.0107 0.003
43 18.8183 13.5225 30.3284 0 0 0 2 C 12.0107 -0.261
51 14.0435 19.0266 29.7583 0 0 0 4 C 12.0107 -0.117
68 13.5083 15.8426 29.1022 0 0 0 6 O 15.9994 -0.589
69 16.4896 13.8539 30.4221 0 0 0 7 O 15.9994 -0.596
472 18.2784 17.7893 36.0016 0 0 0 6 O 15.9994 -0.646
491 18.9761 19.7529 34.5569 0 0 0 6 O 15.9994 -0.59
495 19.2422 19.8072 37.2508 0 0 0 6 O 15.9994 -0.661
550 15.7451 15.8182 36.5709 0 0 0 6 O 15.9994 -0.663
552 13.5081 15.4959 37.0875 0 0 0 6 O 15.9994 -0.589
565 13.903 17.9179 35.5107 0 0 0 6 O 15.9994 -0.626
767 18.1855 19.4298 36.025 0 0 0 8 Si 28.0855 1.285
808 14.4302 16.7674 36.6067 0 0 0 8 Si 28.0855 1.353
47 13.1308 17.0304 28.5427 0 0 0 3 C 12.0107 0.524
101 17.704 17.1496 44.98 0 0 0 1 H 1.00794 0.324
102 15.1261 16.3656 45.764 0 0 0 1 H 1.00794 0.276
462 18.0621 16.6175 44.2146 0 0 0 7 O 15.9994 -0.756
464 18.9191 18.084 39.2272 0 0 0 6 O 15.9994 -0.647
467 17.0907 16.5825 38.2506 0 0 0 6 O 15.9994 -0.656
553 17.1934 19.5531 43.6374 0 0 0 6 O 15.9994 -0.646
503 19.1367 18.0168 42.517 0 0 0 6 O 15.9994 -0.664
530 17.2375 13.9258 38.3177 0 0 0 6 O 15.9994 -0.687
531 15.9969 14.7045 42.884 0 0 0 6 O 15.9994 -0.655
533 13.4232 14.6995 44.9408 0 0 0 6 O 15.9994 -0.63
534 13.6778 15.2077 41.2569 0 0 0 6 O 15.9994 -0.648
535 13.6905 16.5582 42.7057 0 0 0 6 O 15.9994 -0.595
539 15.8768 16.8981 41.2641 0 0 0 6 O 15.9994 -0.656
541 14.6511 17.7035 37.9425 0 0 0 6 O 15.9994 -0.64
546 15.1708 19.6522 41.9358 0 0 0 6 O 15.9994 -0.647
547 16.1253 18.7591 39.765 0 0 0 6 O 15.9994 -0.664
548 15.0107 15.5356 39.245 0 0 0 6 O 15.9994 -0.649
815 17.1133 13.9167 41.9107 0 0 0 8 Si 28.0855 1.304
556 15.0219 16.7939 44.8743 0 0 0 7 O 15.9994 -0.791
560 13.5763 17.9967 40.4609 0 0 0 6 O 15.9994 -0.682
571 18.3994 13.8666 44.8219 0 0 0 6 O 15.9994 -0.581
574 18.7422 14.2125 41.8023 0 0 0 6 O 15.9994 -0.676
722 13.373 18.0988 38.8549 0 0 0 8 Si 28.0855 1.349
768 17.7716 18.9483 40.0029 0 0 0 8 Si 28.0855 1.344
775 18.6073 16.5105 38.7573 0 0 0 8 Si 28.0855 1.309
780 18.4501 19.4918 42.5608 0 0 0 8 Si 28.0855 1.366
799 13.7391 14.5615 39.8045 0 0 0 8 Si 28.0855 1.346
804 15.0044 15.7569 42.0494 0 0 0 8 Si 28.0855 1.324
805 13.488 16.287 44.3189 0 0 0 8 Si 28.0855 1.218
807 15.1526 18.3178 40.9702 0 0 0 8 Si 28.0855 1.355
811 16.1879 15.2323 38.0674 0 0 0 8 Si 28.0855 1.266
498 18.5868 15.9235 40.2439 0 0 0 6 O 15.9994 -0.63
32 14.6627 20.7046 30.8653 0 0 0 1 H 1.00794 0.083
50 13.8201 20.0642 30.6701 0 0 0 4 C 12.0107 0.036
488 18.0494 24.3821 36.592 0 0 0 6 O 15.9994 -0.645
810 13.3781 25.6328 36.045 0 0 0 8 Si 28.0855 1.251
538 15.7352 22.5008 36.7552 0 0 0 6 O 15.9994 -0.646
814 15.5146 20.8622 36.6024 0 0 0 8 Si 28.0855 1.319
544 14.8485 24.8607 35.7787 0 0 0 6 O 15.9994 -0.645
554 14.0681 20.3965 36.0302 0 0 0 6 O 15.9994 -0.615
566 16.9487 23.2575 34.5813 0 0 0 6 O 15.9994 -0.642
567 14.348 22.397 34.3959 0 0 0 6 O 15.9994 -0.64
779 18.5461 23.4694 35.2324 0 0 0 8 Si 28.0855 1.289
809 15.4451 23.2881 35.3602 0 0 0 8 Si 28.0855 1.248
792 13.205 21.2213 34.9397 0 0 0 8 Si 28.0855 1.342
496 19.3367 22.0771 35.7613 0 0 0 6 O 15.9994 -0.613
542 16.5551 19.9332 35.7129 0 0 0 6 O 15.9994 -0.686
788 18.6298 23.9426 38.0694 0 0 0 8 Si 28.0855 1.299
466 17.6315 23.3565 41.4119 0 0 0 6 O 15.9994 -0.664
468 17.7482 20.3709 39.305 0 0 0 6 O 15.9994 -0.665
494 19.2822 24.9636 40.8865 0 0 0 6 O 15.9994 -0.613
812 14.1295 25.2173 38.8436 0 0 0 8 Si 28.0855 1.271
506 17.4292 24.2223 39.1195 0 0 0 6 O 15.9994 -0.585
513 18.7154 24.4071 44.6207 0 0 0 6 O 15.9994 -0.625
529 18.9485 20.6303 45.5548 0 0 0 6 O 15.9994 -0.66
536 13.7798 23.8499 39.7262 0 0 0 6 O 15.9994 -0.633
537 14.8062 22.8243 44.3581 0 0 0 6 O 15.9994 -0.593
543 13.5465 21.3522 42.6233 0 0 0 6 O 15.9994 -0.657
545 16.4967 26.3577 40.6617 0 0 0 6 O 15.9994 -0.67
551 15.5599 25.5973 38.1997 0 0 0 6 O 15.9994 -0.641
813 16.9077 25.7884 39.1321 0 0 0 8 Si 28.0855 1.304
555 15.8527 21.7906 41.1067 0 0 0 6 O 15.9994 -0.663
557 14.5482 25.7202 43.6237 0 0 0 6 O 15.9994 -0.642
558 13.7779 20.1122 44.7151 0 0 0 6 O 15.9994 -0.644
559 15.2191 20.5382 38.2089 0 0 0 6 O 15.9994 -0.662
561 15.9763 21.2487 45.7635 0 0 0 6 O 15.9994 -0.662
562 13.3942 20.5205 40.2557 0 0 0 6 O 15.9994 -0.672
563 15.8131 23.9442 42.7293 0 0 0 6 O 15.9994 -0.651
564 16.5491 25.1932 45.1536 0 0 0 6 O 15.9994 -0.675
568 17.5014 22.1302 43.7853 0 0 0 6 O 15.9994 -0.636
572 17.5055 25.841 42.6606 0 0 0 6 O 15.9994 -0.63
585 13.9952 26.2708 40.185 0 0 0 6 O 15.9994 -0.649
765 17.8557 25.8139 44.278 0 0 0 8 Si 28.0855 1.357
791 18.9862 20.9378 38.3707 0 0 0 8 Si 28.0855 1.309
798 17.3497 20.7986 44.7754 0 0 0 8 Si 28.0855 1.297
800 14.3352 21.6271 45.3797 0 0 0 8 Si 28.0855 1.254
801 16.6166 22.5454 42.4014 0 0 0 8 Si 28.0855 1.376
802 13.6821 20.7655 38.7411 0 0 0 8 Si 28.0855 1.324
803 14.4779 21.0041 41.3531 0 0 0 8 Si 28.0855 1.308
806 15.4258 24.3913 44.2531 0 0 0 8 Si 28.0855 1.362
790 19.2291 23.5279 41.7094 0 0 0 8 Si 28.0855 1.336
490 17.993 20.0589 41.1809 0 0 0 6 O 15.9994 -0.647
479 19.4065 20.8461 42.8323 0 0 0 6 O 15.9994 -0.669
85 21.7068 1.12776 33.9452 0 0 0 1 H 1.00794 0.282
697 20.059 1.13535 35.1714 0 0 0 8 Si 28.0855 1.244
235 20.8133 4.24786 35.541 0 0 0 6 O 15.9994 -0.638
246 24.2529 3.39191 34.977 0 0 0 6 O 15.9994 -0.633
259 23.3701 5.3406 36.4071 0 0 0 6 O 15.9994 -0.656
700 24.5461 2.11609 36.0485 0 0 0 8 Si 28.0855 1.318
276 24.9457 6.48179 34.3538 0 0 0 6 O 15.9994 -0.635
284 21.5681 1.69986 34.7625 0 0 0 7 O 15.9994 -0.706
327 23.4474 2.13619 37.2754 0 0 0 6 O 15.9994 -0.645
336 25.173 0.598313 35.3592 0 0 0 6 O 15.9994 -0.634
338 19.5067 0.696875 33.6349 0 0 0 7 O 15.9994 -0.735
649 24.6112 4.99892 35.2813 0 0 0 8 Si 28.0855 1.26
666 19.4537 3.7099 36.3547 0 0 0 8 Si 28.0855 1.307
676 21.7362 5.51073 36.1769 0 0 0 8 Si 28.0855 1.288
86 22.2905 4.26593 48.3192 0 0 0 1 H 1.00794 0.277
226 21.2028 6.22834 44.0206 0 0 0 6 O 15.9994 -0.666
231 23.6611 5.90254 43.7154 0 0 0 6 O 15.9994 -0.627
233 20.5284 2.77999 43.6386 0 0 0 6 O 15.9994 -0.625
237 19.4535 2.83791 37.7389 0 0 0 6 O 15.9994 -0.656
238 25.1263 6.33312 38.3309 0 0 0 6 O 15.9994 -0.664
245 22.9501 6.53257 41.9092 0 0 0 6 O 15.9994 -0.69
257 20.459 6.62075 41.055 0 0 0 6 O 15.9994 -0.655
190 25.302 4.24062 45.2663 -1 0 0 6 O 15.9994 -0.593
261 21.2777 4.35518 41.2427 0 0 0 6 O 15.9994 -0.649
262 22.2134 2.58635 39.3843 0 0 0 6 O 15.9994 -0.677
267 22.6496 6.60025 39.5943 0 0 0 6 O 15.9994 -0.652
269 23.1046 2.45893 42.0506 0 0 0 6 O 15.9994 -0.657
272 23.4452 6.18846 46.1331 0 0 0 6 O 15.9994 -0.618
278 19.4685 4.88826 45.3548 0 0 0 6 O 15.9994 -0.608
279 24.245 4.09933 38.5696 0 0 0 6 O 15.9994 -0.659
283 21.0411 5.74905 46.6828 0 0 0 6 O 15.9994 -0.625
285 23.0235 4.15976 47.7406 0 0 0 7 O 15.9994 -0.732
286 22.3515 3.92958 44.9285 0 0 0 6 O 15.9994 -0.601
328 24.598 1.36461 39.4495 0 0 0 6 O 15.9994 -0.644
331 20.7482 1.63016 41.3551 0 0 0 6 O 15.9994 -0.615
333 19.3157 0.287962 39.3652 0 0 0 6 O 15.9994 -0.665
334 22.7139 1.32493 44.5146 0 0 0 6 O 15.9994 -0.663
335 24.6655 0.362161 42.8441 0 0 0 6 O 15.9994 -0.616
337 20.42 1.81605 45.885 0 0 0 6 O 15.9994 -0.607
652 20.2065 6.37514 45.3683 0 0 0 8 Si 28.0855 1.318
653 21.8617 5.86571 40.8569 0 0 0 8 Si 28.0855 1.249
656 22.4587 4.87467 46.3277 0 0 0 8 Si 28.0855 1.276
658 23.7403 2.6111 38.8553 0 0 0 8 Si 28.0855 1.286
701 19.4022 1.39034 40.5429 0 0 0 8 Si 28.0855 1.319
665 21.5404 2.46702 44.8801 0 0 0 8 Si 28.0855 1.318
667 24.7262 5.84949 45.0155 0 0 0 8 Si 28.0855 1.277
670 21.904 2.78439 40.9885 0 0 0 8 Si 28.0855 1.336
698 23.0942 1.01346 42.8935 0 0 0 8 Si 28.0855 1.323
699 19.6039 0.401815 45.3253 0 0 0 8 Si 28.0855 1.295
644 19.3849 3.94247 43.9828 0 0 0 8 Si 28.0855 1.306
271 21.3493 5.66406 37.7778 0 0 0 6 O 15.9994 -0.62
263 19.1439 4.74497 42.5823 0 0 0 6 O 15.9994 -0.662
22 20.2701 11.9695 30.7861 0 0 0 1 H 1.00794 0.052
44 19.5777 12.6109 31.3193 0 0 0 2 C 12.0107 -0.224
57 19.4186 11.2127 34.5409 0 0 0 6 O 15.9994 -0.594
58 20.624 13.0381 35.9601 0 0 0 6 O 15.9994 -0.608
59 22.0679 10.5068 35.553 0 0 0 6 O 15.9994 -0.64
70 21.6829 12.311 33.6473 0 0 0 6 O 15.9994 -0.622
73 20.9816 11.7039 35.0217 0 0 0 8 Si 28.0855 1.294
87 21.1747 8.41127 33.4084 0 0 0 1 H 1.00794 0.265
256 19.3693 8.95226 36.1101 0 0 0 6 O 15.9994 -0.615
264 24.2213 8.80029 35.0895 0 0 0 6 O 15.9994 -0.654
265 23.8955 10.3474 37.2397 0 0 0 6 O 15.9994 -0.628
268 24.9186 11.455 35.0583 0 0 0 6 O 15.9994 -0.604
280 21.4416 6.96824 35.3805 0 0 0 6 O 15.9994 -0.645
287 20.3162 8.71292 33.7513 0 0 0 7 O 15.9994 -0.743
675 23.7529 10.3639 35.6335 0 0 0 8 Si 28.0855 1.254
678 19.9457 7.73714 35.0834 0 0 0 8 Si 28.0855 1.284
244 22.6527 8.05333 37.4527 0 0 0 6 O 15.9994 -0.667
77 20.7605 13.2436 32.6613 0 0 0 8 Si 28.0855 0.876
239 19.1401 7.48028 42.8708 0 0 0 6 O 15.9994 -0.668
222 23.3556 10.1035 39.2395 0 0 0 6 O 15.9994 -0.648
230 21.8255 12.2657 39.993 0 0 0 6 O 15.9994 -0.664
234 25.0784 10.3157 43.1471 0 0 0 6 O 15.9994 -0.632
236 19.8857 10.8335 38.7123 0 0 0 6 O 15.9994 -0.655
240 23.3628 8.46638 43.5472 0 0 0 6 O 15.9994 -0.617
241 25.092 12.0843 45.2368 0 0 0 6 O 15.9994 -0.665
242 20.7628 12.6141 44.5138 0 0 0 6 O 15.9994 -0.648
243 19.4941 12.9003 46.8078 0 0 0 7 O 15.9994 -0.749
580 25.419 9.41709 45.7822 -1 0 0 6 O 15.9994 -0.66
247 20.8446 9.8058 44.2847 0 0 0 6 O 15.9994 -0.655
252 24.1447 11.8624 41.2245 0 0 0 6 O 15.9994 -0.654
253 21.4141 8.27727 43.2923 0 0 0 6 O 15.9994 -0.616
181 25.4737 12.4622 37.8007 -1 0 0 6 O 15.9994 -0.662
260 25.4808 8.88335 37.9399 0 0 0 6 O 15.9994 -0.634
270 24.1672 9.20454 40.8972 0 0 0 6 O 15.9994 -0.701
274 19.9497 9.10827 41.0331 0 0 0 6 O 15.9994 -0.714
275 19.7889 11.3809 42.6377 0 0 0 6 O 15.9994 -0.687
277 20.263 8.08595 38.7861 0 0 0 6 O 15.9994 -0.633
281 21.9909 10.4972 41.9716 0 0 0 6 O 15.9994 -0.702
282 22.9206 10.3582 44.7667 0 0 0 6 O 15.9994 -0.659
463 22.1723 13.1752 42.3942 0 0 0 6 O 15.9994 -0.648
645 20.2116 11.9775 39.8329 0 0 0 8 Si 28.0855 1.3
646 24.6212 10.5284 44.7329 0 0 0 8 Si 28.0855 1.249
647 22.5067 7.05678 43.3717 0 0 0 8 Si 28.0855 1.33
654 24.5749 10.6864 40.1679 0 0 0 8 Si 28.0855 1.298
655 22.52 11.9696 41.4429 0 0 0 8 Si 28.0855 1.325
659 20.4554 7.96517 42.0081 0 0 0 8 Si 28.0855 1.32
660 23.856 8.99754 38.1416 0 0 0 8 Si 28.0855 1.295
664 19.9876 11.2455 44.2295 0 0 0 8 Si 28.0855 1.343
668 22.3105 9.67847 43.3757 0 0 0 8 Si 28.0855 1.358
677 21.6033 7.14201 38.41 0 0 0 8 Si 28.0855 1.308
674 24.5179 8.97065 42.4757 0 0 0 8 Si 28.0855 1.338
1 22.4271 14.4248 34.8539 0 0 0 1 H 1.00794 0.24
27 21.7588 15.5165 32.2482 0 0 0 1 H 1.00794 0.072
28 22.2104 14.2983 30.9711 0 0 0 1 H 1.00794 0.063
29 22.959 14.3084 32.4793 0 0 0 1 H 1.00794 0.061
45 21.9732 14.4631 32.0335 0 0 0 2 C 12.0107 -0.376
818 24.9436 15.334 36.0997 0 0 0 8 Si 28.0855 1.288
64 21.9541 15.2204 35.1216 0 0 0 7 O 15.9994 -0.712
65 19.8563 14.2934 33.581 0 0 0 6 O 15.9994 -0.597
75 20.4434 14.5159 35.1263 0 0 0 8 Si 28.0855 1.26
63 19.3489 15.5676 35.7062 0 0 0 6 O 15.9994 -0.617
475 21.0616 17.7346 35.4187 0 0 0 6 O 15.9994 -0.603
486 24.6458 16.6059 34.9498 0 0 0 6 O 15.9994 -0.632
499 23.7575 18.8522 36.35 0 0 0 6 O 15.9994 -0.652
578 25.4533 13.8284 35.4614 0 0 0 6 O 15.9994 -0.647
516 25.3194 19.7067 34.3195 0 0 0 6 O 15.9994 -0.636
569 23.813 15.4331 37.3613 0 0 0 6 O 15.9994 -0.621
21 19.5803 14.1453 29.8611 0 0 0 1 H 1.00794 0.075
766 24.8958 18.2543 35.1997 0 0 0 8 Si 28.0855 1.27
784 19.7623 17.0844 36.2811 0 0 0 8 Si 28.0855 1.338
795 22.0603 18.8988 36.0589 0 0 0 8 Si 28.0855 1.316
96 23.8978 16.8435 47.5556 0 0 0 1 H 1.00794 0.272
465 21.4549 19.4943 43.85 0 0 0 6 O 15.9994 -0.668
471 24.0057 19.3326 43.5875 0 0 0 6 O 15.9994 -0.626
473 20.6419 16.1572 43.6558 0 0 0 6 O 15.9994 -0.623
477 19.9693 16.4095 37.8178 0 0 0 6 O 15.9994 -0.662
478 25.5019 19.5991 38.5217 0 0 0 6 O 15.9994 -0.664
485 23.2694 19.8181 41.7874 0 0 0 6 O 15.9994 -0.689
497 20.8308 19.8469 41.1902 0 0 0 6 O 15.9994 -0.655
429 25.368 17.4488 45.2579 -1 0 0 6 O 15.9994 -0.597
501 21.3984 17.5766 40.5935 0 0 0 6 O 15.9994 -0.648
502 22.6499 15.5461 39.3459 0 0 0 6 O 15.9994 -0.679
761 19.5164 17.3932 43.9951 0 0 0 8 Si 28.0855 1.308
509 23.2179 15.9251 42.0492 0 0 0 6 O 15.9994 -0.657
512 23.8797 19.4744 46.048 0 0 0 6 O 15.9994 -0.623
817 19.9295 13.6956 45.3956 0 0 0 8 Si 28.0855 1.293
519 24.675 17.4082 38.3791 0 0 0 6 O 15.9994 -0.661
523 21.4511 19.3145 46.5423 0 0 0 6 O 15.9994 -0.6
524 23.0008 17.3136 47.5905 0 0 0 7 O 15.9994 -0.727
525 22.4596 17.2876 44.9216 0 0 0 6 O 15.9994 -0.619
570 24.9842 14.5732 39.2131 0 0 0 6 O 15.9994 -0.647
573 20.9077 15.0084 41.2359 0 0 0 6 O 15.9994 -0.615
575 19.526 13.3665 39.3196 0 0 0 6 O 15.9994 -0.667
576 22.9115 14.7289 44.449 0 0 0 6 O 15.9994 -0.661
577 24.7305 13.7222 42.8469 0 0 0 6 O 15.9994 -0.616
579 20.6947 15.0613 45.9555 0 0 0 6 O 15.9994 -0.607
769 20.4892 19.7753 45.2348 0 0 0 8 Si 28.0855 1.331
770 22.1597 19.0577 40.7965 0 0 0 8 Si 28.0855 1.251
819 19.6036 14.639 40.4147 0 0 0 8 Si 28.0855 1.315
774 22.7102 18.2927 46.2633 0 0 0 8 Si 28.0855 1.283
776 24.1861 15.9322 38.8499 0 0 0 8 Si 28.0855 1.296
816 23.2222 14.4338 42.8092 0 0 0 8 Si 28.0855 1.325
783 21.6623 15.7648 44.8184 0 0 0 8 Si 28.0855 1.303
786 25.0575 19.115 44.9418 0 0 0 8 Si 28.0855 1.268
789 22.1285 16.0551 40.818 0 0 0 8 Si 28.0855 1.334
518 19.7169 18.3264 45.3503 0 0 0 6 O 15.9994 -0.611
511 21.6249 18.8499 37.6852 0 0 0 6 O 15.9994 -0.628
507 22.9202 19.7372 39.5276 0 0 0 6 O 15.9994 -0.652
100 19.7055 13.5204 47.508 0 0 0 1 H 1.00794 0.27
97 21.6872 24.9696 33.1031 0 0 0 1 H 1.00794 0.31
98 20.5553 21.2078 32.7176 0 0 0 1 H 1.00794 0.274
460 19.7042 24.422 34.5255 0 0 0 6 O 15.9994 -0.594
469 20.8642 26.276 36.0577 0 0 0 6 O 15.9994 -0.567
797 20.0537 20.9247 34.7663 0 0 0 8 Si 28.0855 1.286
504 24.4736 21.9012 35.2723 0 0 0 6 O 15.9994 -0.659
505 24.0911 23.6334 37.2848 0 0 0 6 O 15.9994 -0.635
508 25.0465 24.5897 35.1182 0 0 0 6 O 15.9994 -0.59
520 21.6114 20.2293 35.1685 0 0 0 6 O 15.9994 -0.653
526 22.2342 23.6384 35.6956 0 0 0 6 O 15.9994 -0.618
527 22.287 25.1415 33.8826 0 0 0 7 O 15.9994 -0.727
528 20.2376 21.8641 33.3725 0 0 0 7 O 15.9994 -0.742
785 21.2129 24.8692 35.1771 0 0 0 8 Si 28.0855 1.33
794 23.9749 23.4629 35.6614 0 0 0 8 Si 28.0855 1.288
95 20.737 26.3163 47.182 0 0 0 1 H 1.00794 0.273
461 23.5544 23.1797 39.349 0 0 0 6 O 15.9994 -0.647
470 21.9873 25.846 39.9685 0 0 0 6 O 15.9994 -0.663
474 25.4501 23.7371 43.1028 0 0 0 6 O 15.9994 -0.634
476 19.981 24.844 38.2064 0 0 0 6 O 15.9994 -0.657
480 23.6035 21.788 43.3289 0 0 0 6 O 15.9994 -0.617
481 25.265 25.3427 45.2242 0 0 0 6 O 15.9994 -0.664
482 21.0786 25.8782 44.5038 0 0 0 6 O 15.9994 -0.647
483 19.9521 26.0814 46.671 0 0 0 7 O 15.9994 -0.745
420 25.5182 25.8181 37.7252 -1 0 0 6 O 15.9994 -0.666
487 21.1396 23.0881 44.1019 0 0 0 6 O 15.9994 -0.656
492 24.2976 25.1266 41.1211 0 0 0 6 O 15.9994 -0.654
493 21.7019 21.6037 43.1032 0 0 0 6 O 15.9994 -0.616
489 19.4688 22.5356 38.2326 0 0 0 6 O 15.9994 -0.654
500 25.692 21.9605 37.8437 0 0 0 6 O 15.9994 -0.634
510 24.5256 22.4879 40.8359 0 0 0 6 O 15.9994 -0.701
514 20.2046 22.5214 40.8873 0 0 0 6 O 15.9994 -0.715
515 19.9081 24.7372 42.5261 0 0 0 6 O 15.9994 -0.687
517 20.4263 20.8012 39.075 0 0 0 6 O 15.9994 -0.632
521 22.1428 23.8249 41.8067 0 0 0 6 O 15.9994 -0.703
522 23.2126 23.9126 44.4593 0 0 0 6 O 15.9994 -0.658
584 22.5571 26.3724 42.5458 0 0 0 6 O 15.9994 -0.648
762 20.4202 25.3334 39.7277 0 0 0 8 Si 28.0855 1.301
763 24.8498 23.8447 44.6352 0 0 0 8 Si 28.0855 1.255
764 22.7633 20.3974 43.2521 0 0 0 8 Si 28.0855 1.333
771 24.8125 23.9648 40.0909 0 0 0 8 Si 28.0855 1.3
772 22.7354 25.2817 41.3321 0 0 0 8 Si 28.0855 1.324
777 20.6774 21.2846 41.922 0 0 0 8 Si 28.0855 1.318
778 24.082 22.2208 38.1246 0 0 0 8 Si 28.0855 1.291
782 20.2214 24.4802 44.085 0 0 0 8 Si 28.0855 1.346
787 22.5633 23.0426 43.191 0 0 0 8 Si 28.0855 1.358
581 25.5903 22.651 45.6465 -1 0 0 6 O 15.9994 -0.659
793 24.8624 22.3405 42.4089 0 0 0 8 Si 28.0855 1.338
796 21.8918 20.357 38.3823 0 0 0 8 Si 28.0855 1.303
484 22.6425 21.5735 37.5594 0 0 0 6 O 15.9994 -0.667