ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/group/interfacial/butaneThiol.xyz
Revision: 3758
Committed: Fri Jul 29 20:08:11 2011 UTC (12 years, 11 months ago) by gezelter
File size: 47535 byte(s)
Log Message:
Added data for a figure

File Contents

# Content
1 1008
2 100000.00000000; 29.83529362 0.00000000 0.00000000; 0.00000000 25.80827051 0.00000000; 0.00000000 0.00000000 84.77698484
3 C -1.08060330 -1.85530001 -18.93375287
4 C -0.15522925 -1.98431923 -17.72029474
5 C -0.99076327 -1.81341215 -16.47142723
6 C -0.04100385 -1.98267231 -15.19943550
7 S -1.08992656 -1.61795102 -13.80904020
8 H -0.52382407 -1.95452654 -19.90671922
9 H -1.68941550 -0.98902360 -18.81945585
10 H -1.79216505 -2.66667086 -18.95786982
11 H 0.55229634 -1.10715438 -17.68649723
12 H 0.43569251 -2.92848384 -17.75856621
13 H -1.42904251 -0.78262410 -16.37126041
14 H -1.76501656 -2.57003506 -16.53197411
15 H 0.72989462 -1.21720154 -15.15489815
16 H 0.26174159 -3.04314947 -14.91275751
17 C 0.74960091 1.77707214 -18.44636737
18 C 2.01535503 1.61491125 -17.71744824
19 C 2.10784796 2.39903376 -16.41252323
20 C 1.58156063 1.60387214 -15.22694613
21 S 1.54570686 2.69804362 -13.79435585
22 H 0.27594716 2.73858155 -18.37555027
23 H -0.06828486 1.09433254 -18.14626387
24 H 0.74359700 1.55062539 -19.54416382
25 H 2.70586842 2.20870689 -18.37148127
26 H 2.41314193 0.65718059 -17.81191899
27 H 3.12505454 2.76666902 -16.22086166
28 H 1.64120095 3.34617032 -16.39893141
29 H 2.13045087 0.72186144 -15.09924406
30 H 0.53436618 1.40814604 -15.46463206
31 C 1.11616917 -0.55700281 19.08936460
32 C 0.53581268 -0.52880021 17.75933886
33 C 1.18635033 -1.20879433 16.59410524
34 C 0.51875935 -0.68812985 15.26765485
35 S 0.98777171 -1.70743284 13.80933453
36 H 0.95753022 -1.54292055 19.54053989
37 H 2.15971577 -0.50860398 19.16075147
38 H 0.63911176 0.29400242 19.73311208
39 H -0.48321738 -0.82826892 17.74408806
40 H 0.51446720 0.52191182 17.42560793
41 H 1.07621025 -2.29577641 16.78783723
42 H 2.20811205 -0.86140841 16.56583228
43 H -0.49574570 -0.54175180 15.39959303
44 H 0.85710323 0.32934754 15.06255112
45 C 2.06135378 3.48929310 18.33245016
46 C 2.85574134 2.32842988 17.64455470
47 C 3.75536556 2.93541737 16.54060326
48 C 2.88729288 3.29626940 15.39035522
49 S 3.61088544 2.61736985 13.84045739
50 H 1.89551532 4.36121249 17.70183526
51 H 1.11286003 3.14853671 18.67162976
52 H 2.54975757 3.85431997 19.22524950
53 H 3.58673544 1.79507439 18.12007034
54 H 2.31864570 1.55911044 17.09726584
55 H 4.48185012 2.23376719 16.20591172
56 H 4.26896988 3.84030667 16.94994826
57 H 1.87954884 2.82389128 15.46547981
58 H 2.67105531 4.40224047 15.48674031
59 C -0.86502988 6.13239913 -18.82096246
60 C 0.08697117 5.94995419 -17.68402710
61 C -0.45256431 5.81240972 -16.20464470
62 C -0.94281232 7.08214152 -15.52599098
63 S -0.95359825 6.90058922 -13.72319619
64 H -0.36682537 6.05990473 -19.75359491
65 H -1.38137510 7.11949644 -18.84029278
66 H -1.65967951 5.41845663 -18.86444817
67 H 0.76927076 6.86041528 -17.70000175
68 H 0.56688178 4.96619703 -17.86732530
69 H -1.18179800 4.95814140 -16.13178848
70 H 0.48865396 5.57821641 -15.68173652
71 H -1.89735312 7.32650570 -15.88054218
72 H -0.20073865 7.94593054 -15.67645979
73 C 1.96652534 9.50416178 -18.17182826
74 C 1.89825388 10.96080189 -17.90856490
75 C 1.59093312 11.40612156 -16.53071622
76 C 2.29010713 10.59774564 -15.39606748
77 S 1.51982336 11.28406327 -13.88122022
78 H 2.87356115 9.18811108 -17.75441850
79 H 1.99589649 9.29636577 -19.26859282
80 H 1.17696682 8.95982298 -17.74146192
81 H 1.13272713 11.47098894 -18.45497387
82 H 2.85224792 11.34790816 -18.15584381
83 H 1.87170099 12.38216488 -16.30977579
84 H 0.52571251 11.37913928 -16.26674221
85 H 3.34925748 10.84943134 -15.43647199
86 H 2.12764810 9.49032054 -15.40183490
87 C -1.10096544 7.84902352 18.26132690
88 C 0.42605384 7.59308811 17.96750143
89 C 0.74579097 6.95587427 16.59944898
90 C 0.15951503 7.75342013 15.41998247
91 S 0.90122630 6.94758442 13.93438497
92 H -1.68138629 6.99567269 17.95121942
93 H -1.30655501 7.77707347 19.37868352
94 H -1.62132729 8.71961084 17.88143185
95 H 0.95907450 8.53071522 18.19823770
96 H 0.80903468 6.85493350 18.65847126
97 H 0.41870481 5.90085784 16.45542323
98 H 1.81519232 6.76888042 16.56298061
99 H -0.92598751 7.71087843 15.25504170
100 H 0.38641778 8.77526764 15.49851490
101 C 1.85023569 12.39646406 18.58568952
102 C 2.81942329 11.51788036 17.84732930
103 C 2.93594486 11.79457331 16.32426979
104 C 3.42432564 10.49738139 15.62773438
105 S 3.54251946 10.92882478 13.91123163
106 H 2.31472599 13.36899033 18.87775672
107 H 0.91308648 12.64324215 18.01833785
108 H 1.56034570 11.86305882 19.52066611
109 H 3.82666203 11.48452973 18.22735753
110 H 2.64718341 10.44845460 18.10230160
111 H 3.57799542 12.56527207 15.98400243
112 H 1.98748079 11.98413090 15.82990087
113 H 4.37587761 10.17040202 16.11228179
114 H 2.74105274 9.59765905 15.72925551
115 C -0.96894802 -11.80971660 -18.86506181
116 C -0.83006225 -10.58409311 -17.90353776
117 C -0.95391279 -11.01549144 -16.50901718
118 C -0.95322969 -9.82912142 -15.63424601
119 S -0.75191604 -10.24364026 -13.87595031
120 H -0.87667349 -11.31369885 -19.80835925
121 H -1.87614049 -12.34794239 -18.69169347
122 H -0.14940951 -12.46752815 -18.70190995
123 H -1.56957738 -9.81098366 -18.10265683
124 H 0.14937648 -10.06232159 -18.11196630
125 H -1.94065013 -11.54321320 -16.45503329
126 H -0.16024372 -11.69106182 -16.12253952
127 H -1.94717924 -9.26933101 -15.60321040
128 H 0.00986508 -9.24526660 -15.84933648
129 C 1.72429688 -6.84423974 -18.69452248
130 C 2.89372024 -6.72307155 -17.72833379
131 C 2.63138741 -6.93558156 -16.27360988
132 C 2.37010831 -5.68401387 -15.50165776
133 S 1.76501734 -6.04389052 -13.89513932
134 H 0.87542333 -6.14695482 -18.71165487
135 H 1.23472729 -7.81860335 -18.64100243
136 H 2.13716976 -6.52171283 -19.68743257
137 H 3.47402719 -5.79829996 -17.81266876
138 H 3.58809368 -7.52795357 -18.02893227
139 H 1.88249321 -7.68734449 -16.09440188
140 H 3.64823910 -7.30842896 -15.88489664
141 H 1.75822363 -4.91534939 -16.03648752
142 H 3.36666206 -5.34244986 -15.32722359
143 C -1.02236669 -8.96504928 17.76774034
144 C 0.15318710 -9.91838699 17.78203257
145 C 0.97711755 -10.02831325 16.55925623
146 C 0.13086811 -10.32244079 15.32122916
147 S 1.06491996 -10.17503730 13.85580284
148 H -0.89253012 -8.17919595 17.00536317
149 H -1.96464138 -9.46453573 17.43875490
150 H -1.33777991 -8.60881420 18.78818973
151 H 0.76621604 -9.93838637 18.63482946
152 H -0.37601598 -10.82757561 17.95470138
153 H 1.70504749 -10.81013416 16.84056169
154 H 1.59484830 -9.14739672 16.29384325
155 H -0.13093178 -11.34703263 15.31667972
156 H -0.73802355 -9.62533855 15.32663398
157 C 2.39846558 -5.27913647 18.80202341
158 C 2.01945754 -6.16780648 17.71206919
159 C 2.50551117 -5.63406895 16.29348501
160 C 2.45963217 -6.65717814 15.17464732
161 S 3.04735279 -5.77506801 13.70039419
162 H 2.05689583 -5.71303726 19.73425401
163 H 3.52595359 -5.15545824 18.81230967
164 H 1.90978017 -4.30721765 18.73078335
165 H 2.37748919 -7.17773307 17.97226378
166 H 0.85965425 -6.17635704 17.70425747
167 H 3.53570183 -5.30264974 16.40612842
168 H 1.84912411 -4.78523699 15.94250273
169 H 3.12326898 -7.48686539 15.30318822
170 H 1.46140844 -6.96471284 14.88755545
171 C 4.77205073 -3.18114572 -18.33817908
172 C 3.91067973 -1.99215199 -17.85388618
173 C 4.16888176 -1.41820142 -16.47288460
174 C 3.88462432 -2.39932144 -15.37800937
175 S 3.98241387 -1.57779248 -13.77049685
176 H 4.49886263 -3.48553766 -19.35866187
177 H 4.62124670 -4.07041291 -17.74125863
178 H 5.84940985 -3.07189016 -18.27711669
179 H 2.81367359 -2.09357649 -18.06686537
180 H 4.31253068 -1.27150910 -18.57562767
181 H 5.23060057 -1.24926925 -16.37622411
182 H 3.61692536 -0.52135365 -16.39618349
183 H 4.60310162 -3.22691289 -15.31879903
184 H 2.94197693 -2.88076746 -15.47882570
185 C 5.87568502 1.60474293 -18.76860156
186 C 6.80084815 2.32712570 -17.81100311
187 C 6.43021411 1.99037981 -16.35268064
188 C 7.10648368 2.93617583 -15.41289548
189 S 6.45003731 2.74986109 -13.80795407
190 H 6.16464154 1.64952944 -19.77564634
191 H 4.90551161 2.13587799 -18.79279620
192 H 5.70385541 0.57479204 -18.50374670
193 H 6.86361793 3.38299646 -18.08909673
194 H 7.83088758 1.97547930 -17.96523294
195 H 5.33678858 2.15591087 -16.18486464
196 H 6.73838745 0.95357102 -16.08180703
197 H 7.05428417 3.98384959 -15.76027967
198 H 8.17738587 2.76052755 -15.46898744
199 C 4.59542609 -1.73981680 18.35771046
200 C 6.07371187 -2.01757633 17.87151908
201 C 6.08573074 -2.42707913 16.34123725
202 C 6.07078286 -1.14752310 15.57003271
203 S 6.08335567 -1.58920084 13.86692497
204 H 3.90954439 -2.53982394 18.16696581
205 H 4.70800007 -1.67467010 19.40417702
206 H 4.20713904 -0.76204205 18.01970593
207 H 6.74719738 -1.27162713 18.20545829
208 H 6.39110791 -2.88234317 18.46787865
209 H 5.34751831 -3.15076428 16.08810550
210 H 7.07742523 -2.77525603 16.08912257
211 H 5.15900453 -0.59856215 15.60886616
212 H 6.87507407 -0.47288883 15.77692728
213 C 9.01254447 1.62001085 18.73838999
214 C 9.30375737 1.14164663 17.35955654
215 C 9.39057760 2.15060445 16.22041268
216 C 8.09331656 2.53017676 15.55734059
217 S 8.41969658 2.60384957 13.81488286
218 H 8.54893863 2.64384956 18.59277911
219 H 8.54082146 0.85795737 19.41719899
220 H 9.92636146 1.91676649 19.19277602
221 H 10.29818973 0.75255896 17.44968818
222 H 8.62438323 0.43883723 17.06599293
223 H 9.91023789 1.66002659 15.36191760
224 H 9.85539062 3.15502993 16.55188393
225 H 7.25730059 1.85650931 15.79752662
226 H 7.69317007 3.55487397 15.80487358
227 C 4.79874069 6.12381281 -18.34299806
228 C 4.39633927 5.16952258 -17.27318867
229 C 3.85632975 5.77765100 -16.02826567
230 C 4.88452370 6.45059848 -15.24890662
231 S 4.03093804 7.23648979 -13.83857646
232 H 5.78382576 6.62450996 -18.20506781
233 H 4.08660782 6.82485208 -18.68094400
234 H 4.85323689 5.40386751 -19.19167685
235 H 5.19608064 4.47712332 -16.98008599
236 H 3.73000670 4.51512508 -17.72329494
237 H 3.17310843 6.49970617 -16.19288804
238 H 3.36812728 5.06210838 -15.43470364
239 H 5.42059806 7.25213577 -15.76542248
240 H 5.64937851 5.78857424 -14.77272549
241 C 5.69462308 9.92989941 -18.42697199
242 C 5.81064019 11.18139087 -17.62064516
243 C 6.28603413 10.83414205 -16.21852834
244 C 6.73862858 12.03808350 -15.37549259
245 S 6.85501950 11.35575795 -13.69599213
246 H 6.69810577 9.85717914 -19.00213788
247 H 4.95365548 10.26153877 -19.18403683
248 H 5.36918431 8.99016587 -18.03107441
249 H 4.88884369 11.65567842 -17.43237337
250 H 6.45415978 11.80874485 -18.27394084
251 H 5.45191393 10.31254245 -15.78401194
252 H 7.03166133 10.06526066 -16.14774046
253 H 5.94068039 12.80051114 -15.34477541
254 H 7.69493847 12.48883922 -15.68389464
255 C 4.16500802 6.83913026 18.34741591
256 C 5.57495980 6.54123333 17.85121065
257 C 5.97580971 7.16063419 16.49002990
258 C 5.20483823 6.48192357 15.33914402
259 S 5.97549872 6.97156599 13.75203120
260 H 4.11953343 6.41866150 19.33295635
261 H 3.90327864 7.87598209 18.39017733
262 H 3.42329658 6.16978312 17.88007568
263 H 6.32988768 6.86221295 18.51289435
264 H 5.67311317 5.43449741 17.77144734
265 H 7.08478703 6.97167099 16.31954984
266 H 5.88649170 8.23725969 16.48999160
267 H 5.26367370 5.39246290 15.34763304
268 H 4.14879319 6.84262127 15.23071867
269 C 7.09988322 12.37085533 18.27905006
270 C 7.28805603 10.96587781 17.75728965
271 C 8.23540391 10.90423522 16.39501910
272 C 7.55506198 11.66823913 15.21592502
273 S 8.45685971 11.19419561 13.64916546
274 H 7.88127620 13.00778366 17.85874214
275 H 6.09367399 12.64102975 17.88929251
276 H 7.14792115 12.49679065 19.30724170
277 H 7.95171553 10.39483649 18.45737007
278 H 6.35098448 10.55081081 17.52790988
279 H 8.50711396 9.86573104 16.01212771
280 H 9.15855718 11.52044283 16.50904960
281 H 6.52229981 11.32141249 14.97446254
282 H 7.59887738 12.64110459 15.54094659
283 C 3.81318718 -11.53589639 -19.00495404
284 C 3.08278510 -10.95662580 -17.87044018
285 C 3.98572352 -10.79761666 -16.53971373
286 C 3.18185955 -10.55019236 -15.29764196
287 S 4.11820946 -10.29017823 -13.83124345
288 H 3.64472850 -10.90744509 -19.91174415
289 H 3.77641742 -12.62124393 -19.12194554
290 H 4.81368552 -11.28551296 -18.77419920
291 H 2.20967608 -11.57987561 -17.52112917
292 H 2.58109048 -10.08390958 -18.19078658
293 H 4.48590355 -11.69414872 -16.31047081
294 H 4.80073342 -10.14983542 -16.74016624
295 H 2.47792493 -11.31184716 -15.04310178
296 H 2.51340776 -9.72608079 -15.41389765
297 C 6.76728428 -6.76526183 -18.68464939
298 C 7.77881736 -5.85518374 -17.90956082
299 C 7.16098727 -5.39162488 -16.57580712
300 C 7.23376493 -6.42219223 -15.40544403
301 S 6.44512391 -5.79394833 -13.91993854
302 H 5.82001571 -6.32777129 -19.04247473
303 H 6.42519789 -7.65201156 -18.15023614
304 H 7.22853837 -7.19852331 -19.62962213
305 H 7.98244230 -4.99580812 -18.61687801
306 H 8.66494503 -6.34201274 -17.60726405
307 H 7.80859787 -4.63458527 -16.16344560
308 H 6.20235367 -4.94353007 -16.75669326
309 H 8.22007257 -6.79584894 -15.16281560
310 H 6.68174488 -7.27197789 -15.75673703
311 C 4.09106331 -9.65229951 18.92520689
312 C 4.73118301 -10.60821414 17.89772837
313 C 4.72401102 -10.09566751 16.47481473
314 C 5.77776151 -10.88061556 15.56895455
315 S 5.61912515 -10.21540875 13.89898879
316 H 3.02829794 -9.43164829 18.65738593
317 H 3.91375000 -10.21683427 19.84436321
318 H 4.68058938 -8.75910557 19.28248047
319 H 5.80308721 -10.62186955 18.18091525
320 H 4.42545041 -11.58161063 18.02002543
321 H 4.83595125 -8.99923462 16.30846939
322 H 3.77024403 -10.37352499 16.18449142
323 H 6.73143271 -10.81041940 15.89262631
324 H 5.49686970 -11.95732655 15.37321283
325 C 6.93030616 -7.16957032 18.34567271
326 C 6.31470941 -6.48424184 17.14213921
327 C 7.07423337 -6.76536204 15.82860678
328 C 8.32196136 -5.86003748 15.53399899
329 S 8.56260375 -5.90363624 13.80384590
330 H 7.93525983 -6.77802754 18.72758815
331 H 6.38025781 -7.17585000 19.25076402
332 H 6.99399727 -8.26104314 18.14549348
333 H 5.35888521 -6.94663544 16.99691198
334 H 6.05281647 -5.45033465 17.34048820
335 H 6.22353741 -6.55594854 15.12689347
336 H 7.20201985 -7.82121448 15.68207110
337 H 8.08058198 -4.89452823 15.77835022
338 H 9.15259791 -6.13135815 16.11886844
339 C 8.92087682 -1.94150830 -18.94328995
340 C 9.72045888 -2.52134575 -17.70850891
341 C 9.07416525 -2.07361635 -16.37800712
342 C 9.92249520 -2.33541603 -15.20199001
343 S 9.02999667 -1.65172885 -13.75553292
344 H 8.88267996 -0.80145771 -18.97207711
345 H 7.95359344 -2.40739252 -18.88352604
346 H 9.44516408 -2.40822763 -19.86733930
347 H 10.74979935 -2.12453481 -17.58594886
348 H 9.78268637 -3.60992960 -17.84055539
349 H 8.94473376 -0.91814630 -16.34467690
350 H 8.07322600 -2.55985991 -16.25234963
351 H 10.85600563 -1.92314332 -15.30001453
352 H 9.98001752 -3.46492301 -15.12817621
353 C 12.42647298 1.65877272 -18.38850310
354 C 11.30996021 0.87578902 -17.73075447
355 C 10.80136428 1.49606558 -16.40990835
356 C 11.90044982 2.07631215 -15.54948276
357 S 11.41414089 2.46808343 -13.86716486
358 H 12.43455838 1.37789907 -19.44893651
359 H 13.25851817 1.49095596 -17.82520919
360 H 12.29757859 2.71118382 -18.37684571
361 H 11.82940952 -0.04764584 -17.56989936
362 H 10.43225798 0.67639201 -18.35895661
363 H 9.92798654 2.14398293 -16.59690454
364 H 10.36149771 0.68114868 -15.92263002
365 H 12.23738814 3.07540588 -15.94491046
366 H 12.87401141 1.57836153 -15.52394654
367 C 9.87047806 -2.46617354 18.75635675
368 C 10.89372373 -2.22445958 17.75097228
369 C 10.44288676 -2.20978474 16.31795583
370 C 11.59757036 -1.79033277 15.47886501
371 S 11.01172214 -1.63304627 13.78853636
372 H 9.02143764 -1.75458704 18.72678236
373 H 9.48065903 -3.44860461 18.62008562
374 H 10.47417855 -2.35894619 19.71010928
375 H 11.52246767 -1.33470530 17.96583538
376 H 11.52011057 -3.12327449 17.68726705
377 H 9.51518223 -1.56044960 16.21867849
378 H 10.16748981 -3.27048118 16.14374936
379 H 12.12843080 -0.91439423 15.89889831
380 H 12.39356019 -2.51105468 15.66370584
381 C 13.24142150 1.87760426 18.20334302
382 C 12.83160344 3.21023554 17.50460296
383 C 13.38240743 3.44917834 16.18811448
384 C 13.22152825 2.25063010 15.32996199
385 S 13.44541163 2.64478272 13.64104533
386 H 12.93807850 1.03738215 17.60068009
387 H 14.33491294 1.99225513 18.24391691
388 H 12.81383378 1.71405716 19.18673831
389 H 11.78763693 3.43091905 17.60481809
390 H 13.23498296 3.97494229 18.17646264
391 H 14.48892807 3.57403349 16.22973147
392 H 12.83625175 4.23439845 15.59013352
393 H 13.89759824 1.48216380 15.60781026
394 H 12.23718538 1.72875047 15.47126142
395 C 9.97912694 5.11777301 -18.64269912
396 C 9.34417605 6.26865627 -17.80491061
397 C 9.41490343 6.11194834 -16.31150334
398 C 8.68683805 7.27858113 -15.61793564
399 S 9.07444807 7.10064453 -13.87041825
400 H 10.90315029 5.35889193 -19.20433060
401 H 9.17083829 4.95097646 -19.41017469
402 H 10.17187633 4.21729969 -18.09271677
403 H 8.30885718 6.39017497 -18.11066903
404 H 9.89458323 7.24942073 -18.00942814
405 H 8.94631123 5.15457068 -16.10798920
406 H 10.48161733 6.20102789 -15.99200701
407 H 7.66149657 7.15752606 -15.83839504
408 H 8.93511488 8.28833511 -16.06007590
409 C 11.07363422 11.05323323 -18.66473848
410 C 10.01371404 10.76769014 -17.48944570
411 C 10.61432782 10.40919290 -16.13956759
412 C 11.36030326 11.51767886 -15.44894978
413 S 11.67622294 11.04649950 -13.78392960
414 H 11.63123395 11.98619135 -18.50935534
415 H 10.44952353 11.44053533 -19.49391727
416 H 11.66893038 10.20521037 -18.96553297
417 H 9.28693291 10.04900172 -17.91820567
418 H 9.18869392 11.51472867 -17.27003967
419 H 9.71975834 10.34479074 -15.55980333
420 H 11.08337952 9.42292738 -16.16136557
421 H 10.72196521 12.42696404 -15.58984314
422 H 12.40306538 11.59728941 -15.82440454
423 C 9.01320508 6.08621067 18.22394633
424 C 10.40824261 6.35120000 17.69896321
425 C 10.26363295 6.40302780 16.14980298
426 C 11.39807444 7.05017147 15.44215272
427 S 10.87187893 7.00161201 13.75163910
428 H 8.49919318 5.29471368 17.72384262
429 H 9.02712184 5.80634588 19.31220863
430 H 8.46370346 7.01539997 18.08060673
431 H 10.80137694 7.23546029 18.13119678
432 H 11.05781735 5.58199184 18.08582721
433 H 9.27513025 6.87893844 15.88464195
434 H 10.46169520 5.32675123 15.76784892
435 H 11.48753868 8.11210443 15.51421999
436 H 12.29408893 6.42538230 15.70488704
437 C 11.61270253 12.14822364 18.93582999
438 C 12.38589899 11.40075965 17.84289653
439 C 12.41187726 11.83370289 16.42691645
440 C 13.47423349 11.02877825 15.64833857
441 S 13.23061548 11.08330731 13.84594181
442 H 11.38556411 11.62234361 19.92677013
443 H 12.10610716 13.05273037 19.19569797
444 H 10.63393667 12.37840400 18.70593713
445 H 13.46917361 11.37818207 18.11307625
446 H 12.02716927 10.38426509 17.76691784
447 H 12.62009158 12.89784116 16.35936647
448 H 11.42070427 11.89299104 16.02734534
449 H 14.42427961 11.48043945 15.95132466
450 H 13.54970721 9.97665056 15.91178089
451 C 8.83352479 -11.44040872 -18.40216557
452 C 8.45592416 -10.11511855 -17.76437552
453 C 9.22491781 -9.81116281 -16.42792035
454 C 8.81585215 -10.72746524 -15.30955448
455 S 9.24309275 -9.90655913 -13.83579491
456 H 8.44771147 -11.50328140 -19.46299240
457 H 8.35131214 -12.31375909 -17.86586223
458 H 9.86479418 -11.71483608 -18.36497970
459 H 7.35075334 -10.17473328 -17.61110053
460 H 8.74687228 -9.32760226 -18.37222671
461 H 10.32596721 -9.84146980 -16.56750404
462 H 8.93085312 -8.75133451 -16.14805407
463 H 9.50330233 -11.62243320 -15.36120579
464 H 7.86424602 -11.23229110 -15.31261292
465 C 11.77351586 -5.71679698 -18.75923359
466 C 12.43275905 -6.63977842 -17.78487206
467 C 12.50437540 -6.11725090 -16.32303977
468 C 11.32513794 -6.60390164 -15.44956868
469 S 11.60148514 -5.99103188 -13.76695016
470 H 10.73682674 -5.68566959 -18.59048310
471 H 11.97413126 -6.11189612 -19.71807633
472 H 12.23082723 -4.71993974 -18.93196263
473 H 13.41700063 -6.78576002 -18.27104324
474 H 11.97798777 -7.61560680 -17.73809867
475 H 13.38602487 -6.54541126 -15.90147314
476 H 12.58379174 -5.01131736 -16.10537922
477 H 11.32652198 -7.68554739 -15.35934614
478 H 10.29965038 -6.31031890 -15.73754234
479 C 9.79793856 -10.14045918 18.95661754
480 C 9.36213665 -9.88493990 17.49991357
481 C 10.09800076 -10.66134897 16.44542809
482 C 9.53804771 -10.53985011 15.08376372
483 S 10.94559882 -10.40325658 13.94807144
484 H 8.96999697 -9.88075670 19.56458159
485 H 10.06384394 -11.13751959 18.94296615
486 H 10.80714840 -9.76749126 19.25799281
487 H 8.37240396 -10.28314477 17.57804435
488 H 9.17045046 -8.82612878 17.41157415
489 H 10.19551893 -11.70883642 16.56779450
490 H 11.10570916 -10.29085070 16.38687786
491 H 9.01292412 -11.41394657 14.86670478
492 H 8.91128537 -9.66068788 15.12707325
493 C 13.30862342 -7.18463478 18.43248013
494 C 14.38344807 -6.36850944 17.66257445
495 C 13.95129886 -5.66416808 16.38464192
496 C 13.12706242 -6.60455589 15.43715217
497 S 13.30915206 -5.82532262 13.83731212
498 H 12.58740077 -6.54948004 18.95615389
499 H 12.70145472 -7.84437400 17.86884423
500 H 13.88596295 -7.84544085 19.06223342
501 H 14.84678985 -5.71169820 18.35866981
502 H 15.11379956 -7.11132142 17.38285223
503 H 14.78275142 -5.12852394 15.85104324
504 H 13.36369452 -4.81825781 16.65042877
505 H 13.69712479 -7.48986875 15.33993970
506 H 12.07655721 -6.79276321 15.74382432
507 C 14.21635320 -2.30505702 -19.01474791
508 C 14.59978886 -3.03623710 -17.69063906
509 C 13.88391745 -2.44373097 -16.49003682
510 C 14.37691396 -2.86904804 -15.08412446
511 S 14.10609830 -1.60277185 -13.90168530
512 H 14.87945321 -2.70218339 -19.77513056
513 H 14.39854783 -1.22082388 -18.98864239
514 H 13.18277928 -2.46323396 -19.23439660
515 H 15.62362306 -2.91687558 -17.46652267
516 H 14.45322230 -4.08106362 -17.79938767
517 H 13.93707137 -1.33072405 -16.58234761
518 H 12.93739525 -2.86438403 -16.76554702
519 H 15.39075290 -3.01757131 -15.08706236
520 H 13.79886109 -3.71113016 -14.72220681
521 C -13.00097661 0.80076948 -18.26736218
522 C -12.83272395 2.21001518 -17.87753003
523 C -12.41557132 2.43496624 -16.41879215
524 C -13.66204309 2.44846306 -15.53154898
525 S -13.18018649 2.70286371 -13.80956513
526 H -13.15165439 0.57050670 -19.37969357
527 H -13.85793391 0.37065696 -17.80206222
528 H -12.14479835 0.21963222 -17.86986787
529 H -13.67742172 2.88494311 -18.23290113
530 H -12.02220234 2.56660465 -18.51234226
531 H -11.85824196 1.62842380 -16.04525960
532 H -11.81565584 3.33151101 -16.20663386
533 H -14.33308019 1.52520574 -15.67448045
534 H -14.34164399 3.20271350 -15.67942131
535 C -13.65380507 -1.60504114 18.78663693
536 C -14.78577243 -1.50797880 17.76542801
537 C -14.37139489 -1.21145079 16.39163044
538 C -13.85768005 -2.38706550 15.56140606
539 S -13.77224105 -1.90767968 13.87884942
540 H -14.13116504 -1.43582523 19.78227332
541 H -13.18319916 -2.63884434 18.77255921
542 H -13.04029276 -0.77339251 18.51905352
543 H -15.57611290 -2.29528014 17.75659280
544 H -15.33679001 -0.58896941 18.03941476
545 H -13.71985470 -0.28541392 16.35323724
546 H -15.19860554 -0.93781902 15.81242469
547 H -12.82130637 -2.75359165 15.89215376
548 H -14.39610376 -3.22894636 15.60730149
549 C -12.24259806 3.74431205 18.46820269
550 C -11.80953222 2.46534062 17.82552587
551 C -12.29506917 2.40839277 16.40603138
552 C -11.49835082 3.33339256 15.52150717
553 S -11.57461496 2.53549377 13.86500501
554 H -13.27645544 3.68196618 18.66548377
555 H -11.73494241 3.65889446 19.43504116
556 H -11.91287564 4.57381753 17.98500713
557 H -10.73263314 2.41742816 17.82148297
558 H -12.19305648 1.64640555 18.41072783
559 H -13.30259202 2.54101420 16.36892701
560 H -12.17424011 1.36354145 16.08245959
561 H -11.80539980 4.27590634 15.51777340
562 H -10.47222572 3.37748500 15.79075073
563 C 14.52990897 7.32055207 -18.12683442
564 C 14.06618018 5.95054651 -17.66262602
565 C 14.09790834 5.87835983 -16.17655318
566 C 13.51131033 7.07173292 -15.37072137
567 S 14.30816406 7.12166923 -13.73166123
568 H 15.42675899 7.54005899 -17.55126651
569 H 13.85898876 8.06887082 -17.82848457
570 H 14.64709400 7.16777000 -19.21045174
571 H 14.62944291 5.14651752 -18.04842769
572 H 13.17489709 5.81972150 -18.19188299
573 H 13.60722860 5.03845212 -15.86590769
574 H 15.14495127 5.78172476 -15.85127396
575 H 12.38750366 7.19997607 -15.30272480
576 H 13.76242892 8.03814869 -15.74446659
577 C -14.87128188 11.43953421 -18.33285190
578 C -13.59610319 10.63494235 -17.94285695
579 C -13.30808812 10.31932195 -16.45470060
580 C -13.39544597 11.63961806 -15.54261443
581 S -13.23706778 11.38856408 -13.80169852
582 H -14.71647523 12.55580743 -18.58432089
583 H -15.71715966 11.50726741 -17.54402283
584 H -15.39891888 11.01583759 -19.19922780
585 H -12.83091583 11.38700082 -18.30622533
586 H -13.54619546 9.69520338 -18.47293704
587 H -14.00488904 9.51357225 -16.07545463
588 H -12.30893776 9.92867669 -16.36251196
589 H -14.36578652 12.14305385 -15.74537659
590 H -12.46598138 12.25970672 -15.76349192
591 C -15.27630392 8.07417648 18.40496127
592 C -14.25427069 7.02434039 17.90629992
593 C -13.67703032 7.20796573 16.52386521
594 C -14.61632622 6.76883421 15.38893603
595 S -13.83250986 6.96619772 13.86281473
596 H -15.58431367 7.86836194 19.41943443
597 H -14.79637457 9.04605963 18.36357457
598 H -16.21703416 8.08183755 17.91995861
599 H -13.47569098 7.01068722 18.64207960
600 H -14.70562064 6.11693736 17.95000222
601 H -12.75002548 6.57087550 16.45251241
602 H -13.34335585 8.16270054 16.24026098
603 H -14.95501690 5.69709806 15.35434985
604 H -15.39577342 7.49639813 15.34529582
605 C -12.96537382 11.25395962 18.25987224
606 C -11.70502382 11.94598047 17.84638611
607 C -11.63763754 12.27185476 16.36139672
608 C -12.10248522 11.12039232 15.44012906
609 S -11.84974155 11.51329000 13.73113559
610 H -13.92196522 11.73647031 17.91680014
611 H -12.95759247 10.15524898 18.04813726
612 H -12.90221098 11.26738673 19.32121012
613 H -11.36091450 12.85097517 18.25203856
614 H -10.99030338 11.19582717 18.09312531
615 H -10.61762908 12.41402368 15.94039791
616 H -12.13502278 13.13375719 16.01517113
617 H -11.59931955 10.23811480 15.70658414
618 H -13.12727366 10.87909858 15.61684763
619 C 14.45510042 -9.90130589 -18.71353548
620 C 13.39996644 -10.37017221 -17.76946616
621 C 13.50638450 -9.85371080 -16.33179368
622 C 14.48299160 -10.66404524 -15.42114349
623 S 14.14554861 -10.09817846 -13.77033713
624 H 15.44329200 -10.12242148 -18.25166799
625 H 14.26901668 -8.87980376 -19.03783214
626 H 14.28522429 -10.38484829 -19.70084275
627 H 13.37414178 -11.48768824 -17.81237237
628 H 12.47786662 -10.12071707 -18.12405503
629 H 13.69242705 -8.76286021 -16.34958906
630 H 12.57404834 -9.95124953 -15.72891949
631 H 15.59376810 -10.48304653 -15.56137128
632 H 14.29233765 -11.74627806 -15.32215836
633 C -12.97211594 -5.90857121 -18.79556327
634 C -12.34009049 -6.80841579 -17.73726590
635 C -12.47063136 -6.06081640 -16.43622815
636 C -13.22521132 -6.92043356 -15.37083242
637 S -13.26681908 -6.03066397 -13.82366972
638 H -12.63627402 -4.79373521 -18.76736112
639 H -14.04568258 -5.82028077 -18.75084982
640 H -12.85264321 -6.45829213 -19.73116082
641 H -11.26957686 -6.79304768 -17.99460081
642 H -12.62991752 -7.83134422 -17.69608976
643 H -11.51126630 -5.94714496 -16.10710811
644 H -12.95388699 -5.11206823 -16.55039521
645 H -12.82604504 -7.93765093 -15.29828644
646 H -14.21529798 -6.98671052 -15.69663823
647 C -14.22118717 -10.63050471 18.60582651
648 C -15.25140182 -10.86178364 17.56703634
649 C -14.77928672 -11.28893529 16.18109071
650 C -13.86618963 -10.22031939 15.63039992
651 S -13.91386249 -10.26507194 13.85747974
652 H -14.67924546 -10.12262515 19.41345278
653 H -13.77116542 -11.54269028 18.93926503
654 H -13.41505830 -10.00833700 18.23911965
655 H -15.65153251 -11.84242581 17.90856956
656 H -15.99234994 -9.96975929 17.61376759
657 H -15.60983378 -11.52922391 15.54189460
658 H -14.21574734 -12.18003040 16.39965736
659 H -14.42354688 -9.27207448 15.90392220
660 H -12.82613170 -10.21687368 16.01622521
661 C -11.61808661 -5.60379745 18.38235262
662 C -10.69810182 -4.81824760 17.41935571
663 C -10.41258163 -5.45047935 16.07959678
664 C -11.68729592 -5.99325178 15.42685690
665 S -11.40898371 -6.01394470 13.66892545
666 H -11.57587853 -5.09179841 19.29055073
667 H -12.69007503 -5.63193700 18.05049565
668 H -11.34713823 -6.66628614 18.56868906
669 H -10.97887329 -3.73982323 17.34846552
670 H -9.68939398 -4.79507362 17.94317327
671 H -9.76983465 -6.28077617 16.33247380
672 H -9.84960940 -4.69386187 15.40822928
673 H -11.85203525 -7.11198824 15.73616974
674 H -12.58925417 -5.34208537 15.52225114
675 C -9.51334879 -3.68798759 -18.56936673
676 C -10.50288468 -2.76535373 -17.86678823
677 C -10.18698174 -2.60930395 -16.35673416
678 C -11.21402945 -1.79314412 -15.58337800
679 S -10.60700279 -1.48920703 -13.99297150
680 H -8.59026648 -3.71962081 -18.01087256
681 H -9.34965181 -3.48820014 -19.66973852
682 H -9.92882911 -4.61180710 -18.61334922
683 H -11.55836007 -2.93062026 -18.04146850
684 H -10.34213979 -1.78887889 -18.26856870
685 H -10.18200804 -3.70075153 -15.96984800
686 H -9.18749922 -2.07447215 -16.31890850
687 H -12.18537297 -2.12424681 -15.51910295
688 H -11.34142825 -0.84547444 -16.09042539
689 C -9.02374164 1.05758796 -18.04173518
690 C -8.09067049 2.17368052 -17.82509310
691 C -8.29220509 2.82780247 -16.45026746
692 C -7.75530468 1.90224873 -15.32053383
693 S -8.49168204 2.75842776 -13.84272154
694 H -9.13571205 0.81995305 -19.08471215
695 H -10.02825969 1.32150172 -17.73682298
696 H -8.65272978 0.19220563 -17.50827901
697 H -8.25459644 2.99197787 -18.58847148
698 H -7.05530219 1.70820850 -17.89102440
699 H -7.65560044 3.74323396 -16.34086010
700 H -9.37817904 2.93349752 -16.41145466
701 H -6.69525856 1.93859155 -15.25515152
702 H -8.08541310 0.91799936 -15.47550604
703 C -9.25697961 -0.84676392 18.33007882
704 C -8.65236196 -0.09952731 17.25157748
705 C -8.39022657 -0.86626934 16.00635063
706 C -9.66544696 -1.14333451 15.14327615
707 S -9.05139149 -1.94698932 13.69235739
708 H -10.31701101 -0.89427949 18.11812187
709 H -8.93326365 -1.88023987 18.38213935
710 H -9.05176072 -0.44316030 19.23314350
711 H -9.32676402 0.65355275 17.06693354
712 H -7.73093398 0.31638050 17.77530743
713 H -7.76919309 -1.83196628 16.07467837
714 H -7.65452386 -0.25822867 15.37266208
715 H -10.23621166 -1.89639515 15.59033311
716 H -10.34867008 -0.26409771 14.94849911
717 C -7.74380158 4.25709739 18.75589903
718 C -6.77146438 3.60565967 17.86511595
719 C -7.06589442 3.73176975 16.37951176
720 C -6.38041738 2.64520141 15.57413916
721 S -6.78047323 2.79821453 13.78893476
722 H -7.50279256 3.92071473 19.76047993
723 H -7.74296796 5.26706561 18.68091852
724 H -8.80268651 4.05693661 18.56645868
725 H -5.84028093 3.87577938 18.14642873
726 H -6.51901637 2.57896977 18.04267267
727 H -6.71230371 4.72545150 16.17911163
728 H -8.15731304 3.71781706 16.11507562
729 H -5.31962454 2.48218364 15.74112080
730 H -6.86652933 1.71640720 15.79587460
731 C -11.66469234 7.05810554 -18.85482327
732 C -11.70082517 5.96724512 -17.78344393
733 C -11.07452345 6.73290949 -16.52926007
734 C -11.22701926 5.91684343 -15.18157950
735 S -10.63421617 6.91018578 -13.83233751
736 H -10.70538442 7.38436934 -19.22242791
737 H -12.38090147 7.84934179 -18.74803198
738 H -11.97824564 6.66956120 -19.84481021
739 H -11.06791798 5.11610668 -17.92245812
740 H -12.69324534 5.65520208 -17.54786637
741 H -10.09989297 7.11031380 -16.67427323
742 H -11.58379409 7.71750274 -16.26952573
743 H -10.62524934 4.99854307 -15.22952588
744 H -12.29046931 5.80693051 -14.88231168
745 C -9.29588282 10.03486654 -18.41692887
746 C -7.89552936 10.38386288 -17.81795910
747 C -7.83893983 10.20085371 -16.30484345
748 C -8.81114264 11.00692215 -15.52862611
749 S -8.24620354 11.25543251 -13.83332237
750 H -9.33458786 10.22867778 -19.46304943
751 H -10.13970016 10.47249898 -17.86968102
752 H -9.28997283 8.93370708 -18.38017795
753 H -7.57739658 11.33094112 -18.02639011
754 H -7.15669814 9.83374050 -18.45192086
755 H -7.91251825 9.19636854 -15.96490844
756 H -6.84085759 10.47801683 -15.96753143
757 H -9.74767170 10.42482601 -15.38622296
758 H -9.23544089 11.88645782 -15.99167248
759 C -9.41332746 7.81517008 19.18867356
760 C -10.10113515 7.36725469 17.89479295
761 C -9.32923434 7.54936895 16.53930878
762 C -9.96357427 6.93196638 15.37200243
763 S -8.84410891 7.21304604 13.93118399
764 H -8.33580060 7.61386964 19.11331582
765 H -9.28495247 8.88015223 19.30076774
766 H -9.82533064 7.31993769 20.08864157
767 H -10.21629375 6.30944885 18.04636155
768 H -11.07205927 7.79380609 17.70643095
769 H -8.37376446 6.88858079 16.56121375
770 H -9.28623880 8.62892129 16.15510163
771 H -10.12182877 5.90393597 15.59118606
772 H -10.85048549 7.36180122 15.09218196
773 C -7.71556650 12.65709580 18.92784037
774 C -7.72384267 11.62974753 17.80816834
775 C -7.07916341 12.08139450 16.49664902
776 C -7.23962513 11.06359525 15.30009987
777 S -6.54781540 11.43666893 13.71606807
778 H -7.83625148 13.65462476 18.51057586
779 H -8.47511545 12.44657128 19.65274388
780 H -6.79937637 12.72803287 19.43200809
781 H -7.34469411 10.70222157 18.25367910
782 H -8.81344127 11.49358197 17.55762385
783 H -6.05548603 12.29972418 16.51489428
784 H -7.43027888 13.11495961 16.19418283
785 H -6.81809856 10.07585085 15.66450716
786 H -8.32914949 10.86299296 15.03423697
787 C -10.91363037 -10.88201329 -18.98858631
788 C -10.32348660 -11.56221088 -17.76891089
789 C -10.60956405 -10.61407137 -16.53964674
790 C -10.15121833 -11.21524440 -15.23189260
791 S -10.71382271 -10.33901470 -13.78315359
792 H -10.99903040 -11.54555546 -19.86597494
793 H -10.26713214 -9.97958157 -19.16896419
794 H -11.85083855 -10.52810573 -18.87994369
795 H -9.31456559 -11.90672946 -17.90176864
796 H -11.01691888 -12.31619437 -17.58783591
797 H -10.09055945 -9.65568312 -16.61122076
798 H -11.66589358 -10.49094608 -16.42676783
799 H -9.06129099 -11.08069098 -15.25151469
800 H -10.48895742 -12.18397614 -15.26197188
801 C -7.01648047 -6.64260430 -18.38677299
802 C -7.10301312 -7.68272772 -17.23159736
803 C -8.01607371 -7.32716893 -15.99963881
804 C -7.73218904 -5.99376755 -15.52966545
805 S -8.41760734 -5.91925904 -13.84585484
806 H -7.10711022 -5.53350610 -18.05671602
807 H -7.55003722 -6.83239854 -19.29164273
808 H -5.97325051 -6.79201311 -18.73107055
809 H -6.10412211 -7.76894667 -16.78693927
810 H -7.29772796 -8.62400459 -17.72485974
811 H -9.04979532 -7.54322034 -16.14321552
812 H -7.75199229 -8.04203442 -15.24258588
813 H -8.35767478 -5.22634282 -15.99463720
814 H -6.70508752 -5.67477199 -15.57119868
815 C -8.78927967 -8.96944111 18.51778693
816 C -9.86591658 -9.54289860 17.59704828
817 C -9.14284837 -10.12730520 16.40131716
818 C -9.56823140 -9.28354204 15.18598133
819 S -9.02496505 -10.25886398 13.75967269
820 H -8.19664926 -9.69028786 18.86446080
821 H -8.23525133 -8.21940821 18.08010369
822 H -9.33460585 -8.41289491 19.35666154
823 H -10.47413800 -10.30904638 18.11409964
824 H -10.56430346 -8.75936772 17.25250423
825 H -9.68237564 -10.97863892 16.13556496
826 H -8.09099956 -10.42044796 16.47244460
827 H -10.55983006 -8.95750747 14.99513241
828 H -8.92019027 -8.46472093 15.22398039
829 C -6.38743771 -4.26148729 18.68304346
830 C -6.31411085 -5.59479987 17.88164648
831 C -6.42809541 -5.15802781 16.40106054
832 C -6.45148435 -6.33228819 15.48710017
833 S -6.54070052 -5.99843702 13.74049205
834 H -6.13669895 -3.39377954 17.98426133
835 H -7.38534390 -4.07790280 18.98469669
836 H -5.79123352 -4.10038991 19.57881002
837 H -5.30748966 -5.96050213 17.99378809
838 H -7.08039334 -6.36301866 18.02486504
839 H -5.56237056 -4.49244721 15.97939446
840 H -7.43100439 -4.74635539 16.13635738
841 H -5.54615762 -6.92202232 15.62168886
842 H -7.26247354 -7.05723558 15.86291669
843 C -5.23063295 -1.26591168 -18.67292681
844 C -4.76634290 -1.90237456 -17.34597060
845 C -5.91514636 -2.15683100 -16.42473427
846 C -5.52854231 -2.68119129 -15.06319281
847 S -5.69653430 -1.45605217 -13.77395439
848 H -4.57247656 -1.50293163 -19.60321559
849 H -5.29939356 -0.15273416 -18.61105497
850 H -6.09839470 -1.74549995 -19.10339378
851 H -4.19707530 -1.14785144 -16.79817911
852 H -4.24092909 -2.82931277 -17.55906766
853 H -6.38450212 -1.21392837 -16.10457359
854 H -6.62336859 -2.81628093 -16.81121683
855 H -4.48461953 -2.99045217 -14.89593987
856 H -6.28483174 -3.45909437 -14.77657953
857 C -4.09260700 2.79991466 -18.71876393
858 C -3.07771587 2.28116413 -17.61749863
859 C -3.46912255 2.82769360 -16.24558892
860 C -2.65882605 2.22298801 -15.10690160
861 S -3.40185248 2.76298311 -13.60831790
862 H -5.14514494 2.58288666 -18.42516177
863 H -4.01234077 2.18416339 -19.60102412
864 H -3.88364224 3.79407501 -19.03115987
865 H -2.01870618 2.59741917 -17.81411592
866 H -3.02970727 1.24644546 -17.57388157
867 H -3.34466226 3.93315066 -16.28625910
868 H -4.52147657 2.56488292 -15.96003546
869 H -1.57952909 2.44335368 -15.06158420
870 H -2.84620839 1.22021210 -15.22845585
871 C -3.76351172 -0.77419021 18.92681982
872 C -4.77116992 -0.59578756 17.82048367
873 C -4.61684639 -1.45808837 16.53957964
874 C -4.13236747 -0.74711522 15.38950190
875 S -4.18215681 -1.59771685 13.83813215
876 H -2.86957939 -0.18902067 18.78266105
877 H -4.24838922 -0.43304441 19.91000038
878 H -3.53704305 -1.84673075 19.04774860
879 H -5.68784499 -0.83320081 18.35945809
880 H -4.89505703 0.46752241 17.49285812
881 H -5.69866466 -1.76945858 16.30307831
882 H -4.09570975 -2.32690513 16.76581573
883 H -4.79563770 0.12441111 15.28204792
884 H -3.15196615 -0.37256762 15.49910479
885 C -2.58228910 2.84625229 18.07512711
886 C -1.94661966 4.04324001 17.50018718
887 C -1.48888227 3.80109967 16.05372272
888 C -2.51314699 3.04347263 15.15180337
889 S -1.57432317 2.54786755 13.76451557
890 H -2.68505624 3.07149901 19.13413162
891 H -3.49288368 2.60370737 17.61009404
892 H -1.99637781 1.97083820 18.20364287
893 H -2.65606216 4.75953394 17.34682781
894 H -1.08841873 4.34283907 18.14182855
895 H -0.56660595 3.28062761 16.12711051
896 H -1.34465305 4.77110264 15.56049956
897 H -2.95447456 2.11049983 15.52655362
898 H -3.35496902 3.72404591 14.82472661
899 C -4.81465921 6.75373783 -18.98416769
900 C -5.72269384 6.14662050 -17.80299626
901 C -5.37608987 6.68491184 -16.36524675
902 C -6.41430971 6.39230820 -15.22852260
903 S -5.85089338 7.09772800 -13.71917615
904 H -5.22409557 6.50794663 -19.89462031
905 H -3.77288030 6.30629616 -18.93928853
906 H -4.67612797 7.76450492 -18.81354424
907 H -5.71806729 5.09534446 -17.93717570
908 H -6.71109089 6.49684633 -17.90250130
909 H -4.37959775 6.29019618 -16.13978918
910 H -5.25942505 7.77451502 -16.42974370
911 H -6.68492317 5.35122367 -15.13491320
912 H -7.29647277 6.91485719 -15.54532670
913 C -2.13276895 10.29612617 -18.64385001
914 C -3.22197571 10.07744348 -17.53688442
915 C -2.83546536 10.69971888 -16.29146571
916 C -4.01427450 10.71302786 -15.31487909
917 S -3.32823192 11.24732765 -13.72682471
918 H -2.18736333 11.27775008 -19.08939020
919 H -2.28088471 9.60708912 -19.44924274
920 H -1.14684532 10.18406999 -18.33044595
921 H -3.31520136 9.01814425 -17.21874969
922 H -4.21499159 10.34222737 -17.88915345
923 H -1.96544931 10.25835099 -15.87075130
924 H -2.56744846 11.72342131 -16.37914593
925 H -4.54492348 9.80838881 -15.23177568
926 H -4.67021528 11.52024018 -15.62803704
927 C -5.43379658 7.40874223 18.42231990
928 C -4.89960139 8.42831692 17.43751824
929 C -4.95717923 7.86555584 16.01310789
930 C -4.03142823 6.70937356 15.67652004
931 S -3.88779358 6.80368426 13.95245647
932 H -6.47117983 7.20692260 18.20458845
933 H -5.12207144 6.41266668 18.27699072
934 H -5.28760049 7.75699769 19.47588948
935 H -5.54075651 9.24597709 17.49465440
936 H -3.92186922 8.73844520 17.87137257
937 H -4.74487161 8.70446137 15.39295268
938 H -5.94623840 7.63058313 15.68537638
939 H -3.06567939 6.91243831 16.07264731
940 H -4.42260154 5.75401071 16.00941470
941 C -2.44528547 11.59883688 18.78350708
942 C -3.38188219 11.88319202 17.54536809
943 C -3.05364006 11.23898318 16.15243514
944 C -1.73857679 11.72511899 15.56785877
945 S -1.41955901 11.27362269 13.87731812
946 H -2.64015563 12.31400917 19.54771088
947 H -2.47048021 10.55353409 19.10081257
948 H -1.43337320 11.87838698 18.50366890
949 H -4.31014706 11.33058372 17.77899576
950 H -3.71086194 12.93741303 17.56229602
951 H -3.76365053 11.48724282 15.41017789
952 H -2.99855007 10.07893631 16.24861548
953 H -1.67171808 12.80377015 15.72033852
954 H -1.03458523 11.16907955 16.18335376
955 C -4.97077923 -10.52839229 -18.67743914
956 C -5.25521303 -11.71123706 -17.65847336
957 C -5.67091189 -11.38616132 -16.26726042
958 C -4.64399819 -10.68711535 -15.34186494
959 S -5.71846099 -10.37378350 -13.84616224
960 H -5.95295162 -10.15237772 -19.09222905
961 H -4.38129812 -10.91087187 -19.57057118
962 H -4.36984122 -9.84913658 -18.14023574
963 H -4.37958889 -12.28197871 -17.63035253
964 H -6.01954620 -12.33850348 -18.07778554
965 H -6.38837524 -10.53654585 -16.48496828
966 H -6.10084242 -12.25375194 -15.77339319
967 H -4.33189681 -9.75353378 -15.69864568
968 H -3.93246302 -11.46112405 -15.13915123
969 C -1.83453431 -6.53733728 -18.34685514
970 C -3.10171087 -5.73806437 -17.95436717
971 C -3.64255166 -6.04436324 -16.57771262
972 C -2.60916482 -6.07097674 -15.50686142
973 S -3.46332914 -6.02811128 -13.86383050
974 H -1.06144382 -6.32800855 -17.57938104
975 H -1.51125955 -6.22569127 -19.33053565
976 H -1.92131028 -7.59311468 -18.25388580
977 H -3.91697668 -5.95779822 -18.68817354
978 H -2.87631542 -4.68013938 -18.04026233
979 H -4.43282067 -5.35385569 -16.23004527
980 H -4.00976315 -7.09352213 -16.67916690
981 H -2.06206223 -5.09907003 -15.61196311
982 H -1.82006969 -6.78276621 -15.48443009
983 C -5.43651552 -9.20056990 18.64500288
984 C -4.86302769 -10.34367100 17.78825001
985 C -4.73181763 -9.78495013 16.39981956
986 C -4.13271260 -10.77397610 15.38361896
987 S -3.98155217 -10.02577894 13.82498602
988 H -4.69444738 -8.58698442 19.24802424
989 H -6.19205808 -8.52976120 18.14985280
990 H -6.07548022 -9.58264764 19.37567316
991 H -3.88439356 -10.76331438 18.18644199
992 H -5.52805697 -11.13513993 17.77584021
993 H -4.18891214 -8.79132380 16.52136843
994 H -5.67808065 -9.49113492 15.96833505
995 H -3.21257225 -10.96681474 15.85899633
996 H -4.68697804 -11.72974594 15.31279356
997 C -1.41453126 -4.17419044 18.78064490
998 C -2.33078474 -4.79131296 17.63994541
999 C -1.84272446 -4.57820386 16.16389611
1000 C -2.73761645 -5.34547643 15.16775940
1001 S -1.62236489 -5.85436407 13.77964974
1002 H -1.55965438 -4.58703518 19.81594546
1003 H -0.39249147 -4.40007137 18.59553936
1004 H -1.53709163 -3.10630666 18.81089730
1005 H -2.24915695 -5.88940510 17.78339690
1006 H -3.38671220 -4.59891154 17.75013104
1007 H -0.73618766 -4.80706487 16.13223601
1008 H -1.76633369 -3.50660643 15.86042823
1009 H -2.96028228 -6.27657018 15.62032649
1010 H -3.60068354 -4.78499192 14.76401551