Mercurial > repos > marpiech > norwich_tools

comparison test-data/smina/output @ 0:bc03dbb6eb37 draft

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planemo upload commit 781926e52355f7805db8d9a4ccafeff397b19aa4-dirty
author marpiech
date Mon, 29 Aug 2016 03:38:13 -0400
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-1:000000000000 0:bc03dbb6eb37
1
2 OpenBabel08231616563D
3
4 39 43 0 0 0 0 0 0 0 0999 V2000
5 16.4510 100.2900 50.5660 C 0 0 0 0 0 0 0 0 0 0 0 0
6 17.3770 101.2420 51.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
7 17.1640 101.7820 52.3830 N 0 0 0 0 0 0 0 0 0 0 0 0
8 16.0730 101.4370 53.1750 C 0 0 0 0 0 0 0 0 0 0 0 0
9 15.0970 100.4800 52.6890 C 0 0 0 0 0 0 0 0 0 0 0 0
10 15.3050 99.9100 51.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
11 13.9250 100.1250 53.5580 C 0 0 0 0 0 0 0 0 0 0 0 0
12 14.0900 100.2600 54.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
13 13.0910 99.9700 55.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
14 11.8660 99.5260 55.3320 N 0 0 0 0 0 0 0 0 0 0 0 0
15 11.6400 99.3720 53.9740 C 0 0 0 0 0 0 0 0 0 0 0 0
16 12.6630 99.6670 53.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
17 13.3520 100.1410 57.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
18 14.3420 100.4500 57.4700 H 0 0 0 0 0 0 0 0 0 0 0 0
19 12.3760 99.9260 58.1530 C 0 0 0 0 0 0 0 0 0 0 0 0
20 12.4540 98.7400 58.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
21 11.4690 98.4690 59.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
22 10.4280 99.4150 60.2060 C 0 0 0 0 0 0 0 0 0 0 0 0
23 10.3390 100.6150 59.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
24 11.3000 100.8950 58.3820 C 0 0 0 0 0 0 0 0 0 0 0 0
25 11.1400 102.2080 57.5780 C 0 0 0 0 0 0 0 0 0 0 0 0
26 11.4840 97.2980 60.8410 N 0 0 0 0 0 0 0 0 0 0 0 0
27 12.4920 96.3700 61.0090 C 0 0 0 0 0 0 0 0 0 0 0 0
28 13.4670 96.2700 60.2890 O 0 0 0 0 0 0 0 0 0 0 0 0
29 10.5850 97.1260 61.4200 H 0 0 0 0 0 0 0 0 0 0 0 0
30 12.4000 95.3940 62.1360 C 0 0 0 0 0 0 0 0 0 0 0 0
31 13.5350 94.5390 62.4840 C 0 0 0 0 0 0 0 0 0 0 0 0
32 13.4140 93.5930 63.5630 C 0 0 0 0 0 0 0 0 0 0 0 0
33 12.1620 93.4990 64.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
34 11.0550 94.3600 63.9340 C 0 0 0 0 0 0 0 0 0 0 0 0
35 11.1660 95.2900 62.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
36 11.9490 92.5030 65.4390 C 0 0 0 0 0 0 0 0 0 0 0 0
37 10.7450 91.6210 65.3790 N 0 0 0 0 0 0 0 0 0 0 0 0
38 10.6520 90.7140 66.6020 C 0 0 0 0 0 0 0 0 0 0 0 0
39 9.3850 89.8070 66.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
40 9.4160 88.9850 65.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
41 9.5010 89.8820 64.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
42 8.2540 88.0800 65.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
43 10.7480 90.8010 64.1210 C 0 0 0 0 0 0 0 0 0 0 0 0
44 1 2 2 0 0 0 0
45 1 6 1 0 0 0 0
46 2 3 1 0 0 0 0
47 3 4 2 0 0 0 0
48 5 4 1 0 0 0 0
49 5 7 1 0 0 0 0
50 6 5 2 0 0 0 0
51 7 8 2 0 0 0 0
52 8 9 2 0 0 0 0
53 9 13 1 0 0 0 0
54 10 9 2 0 0 0 0
55 11 10 1 0 0 0 0
56 12 7 1 0 0 0 0
57 12 11 2 0 0 0 0
58 13 14 1 0 0 0 0
59 13 15 1 0 0 0 0
60 15 20 2 0 0 0 0
61 15 16 1 0 0 0 0
62 16 17 2 0 0 0 0
63 17 18 1 0 0 0 0
64 17 22 1 0 0 0 0
65 19 18 2 0 0 0 0
66 20 19 1 0 0 0 0
67 21 20 1 0 0 0 0
68 22 23 1 0 0 0 0
69 22 25 1 0 0 0 0
70 23 26 1 0 0 0 0
71 24 23 2 0 0 0 0
72 26 27 2 0 0 0 0
73 26 31 1 0 0 0 0
74 27 28 1 0 0 0 0
75 28 29 2 0 0 0 0
76 29 32 1 0 0 0 0
77 30 29 1 0 0 0 0
78 31 30 2 0 0 0 0
79 33 32 1 0 0 0 0
80 33 34 1 0 0 0 0
81 35 34 1 0 0 0 0
82 36 35 1 0 0 0 0
83 37 39 1 0 0 0 0
84 37 36 1 0 0 0 0
85 38 36 1 0 0 0 0
86 39 33 1 0 0 0 0
87 M END
88 > <minimizedAffinity>
89 -13.0918808
90
91 $$$$
92
93 OpenBabel08231616563D
94
95 39 43 0 0 0 0 0 0 0 0999 V2000
96 7.3280 87.1680 59.9060 C 0 0 0 0 0 0 0 0 0 0 0 0
97 6.4050 87.0330 58.8160 C 0 0 0 0 0 0 0 0 0 0 0 0
98 5.6130 88.1170 58.4240 N 0 0 0 0 0 0 0 0 0 0 0 0
99 5.6720 89.3570 59.0520 C 0 0 0 0 0 0 0 0 0 0 0 0
100 6.5820 89.5670 60.1620 C 0 0 0 0 0 0 0 0 0 0 0 0
101 7.4130 88.4440 60.5820 C 0 0 0 0 0 0 0 0 0 0 0 0
102 6.6260 90.9120 60.8280 C 0 0 0 0 0 0 0 0 0 0 0 0
103 7.3950 91.0230 61.9690 N 0 0 0 0 0 0 0 0 0 0 0 0
104 7.5100 92.1970 62.6510 C 0 0 0 0 0 0 0 0 0 0 0 0
105 6.8430 93.3240 62.1990 N 0 0 0 0 0 0 0 0 0 0 0 0
106 6.0560 93.2750 61.0600 C 0 0 0 0 0 0 0 0 0 0 0 0
107 5.9210 92.0650 60.3320 C 0 0 0 0 0 0 0 0 0 0 0 0
108 8.3150 92.2120 63.7940 N 0 0 0 0 0 0 0 0 0 0 0 0
109 7.9990 91.6460 64.6600 H 0 0 0 0 0 0 0 0 0 0 0 0
110 9.5180 92.9370 63.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
111 9.7350 93.9930 62.9240 C 0 0 0 0 0 0 0 0 0 0 0 0
112 10.9660 94.7860 62.9530 C 0 0 0 0 0 0 0 0 0 0 0 0
113 11.9450 94.4770 63.9380 C 0 0 0 0 0 0 0 0 0 0 0 0
114 11.7370 93.4150 64.8900 C 0 0 0 0 0 0 0 0 0 0 0 0
115 10.5330 92.6300 64.8740 C 0 0 0 0 0 0 0 0 0 0 0 0
116 10.3810 91.5120 65.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
117 11.2560 95.8700 62.0450 N 0 0 0 0 0 0 0 0 0 0 0 0
118 12.3680 96.0510 61.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
119 13.4030 95.4200 61.3490 O 0 0 0 0 0 0 0 0 0 0 0 0
120 10.5010 96.6430 61.9810 H 0 0 0 0 0 0 0 0 0 0 0 0
121 12.3360 97.0990 60.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
122 11.1480 97.9280 59.9800 C 0 0 0 0 0 0 0 0 0 0 0 0
123 11.1360 98.9180 58.9350 C 0 0 0 0 0 0 0 0 0 0 0 0
124 12.3080 99.0840 58.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
125 13.4740 98.2560 58.3180 C 0 0 0 0 0 0 0 0 0 0 0 0
126 13.4940 97.2820 59.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
127 12.3640 100.1010 56.9480 C 0 0 0 0 0 0 0 0 0 0 0 0
128 13.1670 99.7450 55.7400 N 0 0 0 0 0 0 0 0 0 0 0 0
129 14.4920 100.4980 55.7050 C 0 0 0 0 0 0 0 0 0 0 0 0
130 15.3330 100.1110 54.4500 C 0 0 0 0 0 0 0 0 0 0 0 0
131 14.5200 100.3920 53.1950 N 0 0 0 0 0 0 0 0 0 0 0 0
132 13.2000 99.6380 53.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
133 15.3380 100.0890 52.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
134 12.3850 100.0080 54.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
135 1 6 2 0 0 0 0
136 2 1 1 0 0 0 0
137 3 2 2 0 0 0 0
138 3 4 1 0 0 0 0
139 4 5 2 0 0 0 0
140 5 6 1 0 0 0 0
141 5 7 1 0 0 0 0
142 7 8 2 0 0 0 0
143 8 9 2 0 0 0 0
144 9 13 1 0 0 0 0
145 10 9 2 0 0 0 0
146 11 10 1 0 0 0 0
147 12 7 1 0 0 0 0
148 12 11 2 0 0 0 0
149 13 15 1 0 0 0 0
150 13 14 1 0 0 0 0
151 15 20 2 0 0 0 0
152 16 17 2 0 0 0 0
153 16 15 1 0 0 0 0
154 17 18 1 0 0 0 0
155 18 19 2 0 0 0 0
156 20 19 1 0 0 0 0
157 20 21 1 0 0 0 0
158 22 17 1 0 0 0 0
159 23 24 2 0 0 0 0
160 23 22 1 0 0 0 0
161 25 22 1 0 0 0 0
162 26 23 1 0 0 0 0
163 27 26 1 0 0 0 0
164 28 27 2 0 0 0 0
165 29 30 2 0 0 0 0
166 29 28 1 0 0 0 0
167 30 31 1 0 0 0 0
168 31 26 2 0 0 0 0
169 32 29 1 0 0 0 0
170 33 32 1 0 0 0 0
171 34 33 1 0 0 0 0
172 35 34 1 0 0 0 0
173 36 37 1 0 0 0 0
174 36 35 1 0 0 0 0
175 37 39 1 0 0 0 0
176 38 36 1 0 0 0 0
177 39 33 1 0 0 0 0
178 M END
179 > <minimizedAffinity>
180 -10.7934837
181
182 $$$$
183
184 OpenBabel08231616563D
185
186 39 43 0 0 0 0 0 0 0 0999 V2000
187 4.8630 93.5280 63.3070 C 0 0 0 0 0 0 0 0 0 0 0 0
188 5.1170 93.8550 61.9330 C 0 0 0 0 0 0 0 0 0 0 0 0
189 6.3580 93.5650 61.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
190 7.3910 92.9570 62.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
191 7.2060 92.5970 63.4570 C 0 0 0 0 0 0 0 0 0 0 0 0
192 5.9170 92.8960 64.0700 C 0 0 0 0 0 0 0 0 0 0 0 0
193 8.3350 91.9460 64.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
194 9.4320 92.7330 64.4930 N 0 0 0 0 0 0 0 0 0 0 0 0
195 10.5110 92.2470 65.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
196 10.5250 90.9250 65.5830 N 0 0 0 0 0 0 0 0 0 0 0 0
197 9.4540 90.0860 65.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
198 8.3190 90.5690 64.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
199 11.5720 93.1210 65.4200 N 0 0 0 0 0 0 0 0 0 0 0 0
200 11.6050 93.6390 66.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
201 12.5970 93.3540 64.4870 C 0 0 0 0 0 0 0 0 0 0 0 0
202 12.3650 94.2900 63.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
203 13.4000 94.5770 62.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
204 14.6460 93.8990 62.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
205 14.8930 92.9540 63.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
206 13.8870 92.6630 64.5870 C 0 0 0 0 0 0 0 0 0 0 0 0
207 14.2300 91.6410 65.6970 C 0 0 0 0 0 0 0 0 0 0 0 0
208 13.2430 95.5120 61.3480 N 0 0 0 0 0 0 0 0 0 0 0 0
209 12.2190 96.4120 61.1260 C 0 0 0 0 0 0 0 0 0 0 0 0
210 11.1540 96.4060 61.7130 O 0 0 0 0 0 0 0 0 0 0 0 0
211 14.0320 95.5070 60.6080 H 0 0 0 0 0 0 0 0 0 0 0 0
212 12.3950 97.4700 60.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
213 11.4620 98.5930 59.9920 C 0 0 0 0 0 0 0 0 0 0 0 0
214 11.6440 99.5890 58.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
215 12.7550 99.4680 58.0410 C 0 0 0 0 0 0 0 0 0 0 0 0
216 13.6670 98.3500 58.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
217 13.4970 97.3690 59.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
218 13.0010 100.4750 56.9120 C 0 0 0 0 0 0 0 0 0 0 0 0
219 13.6060 99.9660 55.6450 N 0 0 0 0 0 0 0 0 0 0 0 0
220 14.9420 100.6390 55.3520 C 0 0 0 0 0 0 0 0 0 0 0 0
221 15.5760 100.0930 54.0350 C 0 0 0 0 0 0 0 0 0 0 0 0
222 14.6030 100.3020 52.8840 N 0 0 0 0 0 0 0 0 0 0 0 0
223 13.2700 99.6270 53.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
224 15.2290 99.8470 51.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
225 12.6630 100.1550 54.4920 C 0 0 0 0 0 0 0 0 0 0 0 0
226 1 6 2 0 0 0 0
227 2 1 1 0 0 0 0
228 3 2 2 0 0 0 0
229 3 4 1 0 0 0 0
230 4 5 2 0 0 0 0
231 5 6 1 0 0 0 0
232 5 7 1 0 0 0 0
233 7 8 2 0 0 0 0
234 7 12 1 0 0 0 0
235 8 9 2 0 0 0 0
236 9 13 1 0 0 0 0
237 9 10 2 0 0 0 0
238 11 10 1 0 0 0 0
239 12 11 2 0 0 0 0
240 13 14 1 0 0 0 0
241 15 20 1 0 0 0 0
242 15 13 1 0 0 0 0
243 16 15 2 0 0 0 0
244 17 18 2 0 0 0 0
245 17 16 1 0 0 0 0
246 18 19 1 0 0 0 0
247 19 20 2 0 0 0 0
248 20 21 1 0 0 0 0
249 22 17 1 0 0 0 0
250 23 22 1 0 0 0 0
251 23 24 2 0 0 0 0
252 25 22 1 0 0 0 0
253 26 23 1 0 0 0 0
254 27 26 1 0 0 0 0
255 28 27 2 0 0 0 0
256 29 30 2 0 0 0 0
257 29 28 1 0 0 0 0
258 30 31 1 0 0 0 0
259 31 26 2 0 0 0 0
260 32 29 1 0 0 0 0
261 33 32 1 0 0 0 0
262 34 33 1 0 0 0 0
263 35 34 1 0 0 0 0
264 36 37 1 0 0 0 0
265 36 35 1 0 0 0 0
266 37 39 1 0 0 0 0
267 38 36 1 0 0 0 0
268 39 33 1 0 0 0 0
269 M END
270 > <minimizedAffinity>
271 -10.7708292
272
273 $$$$
274
275 OpenBabel08231616563D
276
277 39 43 0 0 0 0 0 0 0 0999 V2000
278 9.3070 90.0430 68.9910 C 0 0 0 0 0 0 0 0 0 0 0 0
279 9.2110 88.6200 68.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
280 9.0230 88.0610 67.5660 N 0 0 0 0 0 0 0 0 0 0 0 0
281 8.9220 88.8320 66.4120 C 0 0 0 0 0 0 0 0 0 0 0 0
282 9.0110 90.2780 66.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
283 9.2040 90.8730 67.8100 C 0 0 0 0 0 0 0 0 0 0 0 0
284 8.8950 91.0900 65.2360 C 0 0 0 0 0 0 0 0 0 0 0 0
285 9.5020 92.3300 65.2310 N 0 0 0 0 0 0 0 0 0 0 0 0
286 9.4630 93.1480 64.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
287 8.7990 92.7400 62.9970 N 0 0 0 0 0 0 0 0 0 0 0 0
288 8.1720 91.5070 62.9410 C 0 0 0 0 0 0 0 0 0 0 0 0
289 8.1980 90.6360 64.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
290 10.1100 94.3840 64.2310 N 0 0 0 0 0 0 0 0 0 0 0 0
291 9.6880 95.1480 64.8700 H 0 0 0 0 0 0 0 0 0 0 0 0
292 11.2880 94.6730 63.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
293 11.1900 95.4070 62.2990 C 0 0 0 0 0 0 0 0 0 0 0 0
294 12.3850 95.7430 61.5220 C 0 0 0 0 0 0 0 0 0 0 0 0
295 13.6500 95.3170 62.0120 C 0 0 0 0 0 0 0 0 0 0 0 0
296 13.7640 94.5770 63.2430 C 0 0 0 0 0 0 0 0 0 0 0 0
297 12.5990 94.2420 64.0170 C 0 0 0 0 0 0 0 0 0 0 0 0
298 12.8040 93.4510 65.3310 C 0 0 0 0 0 0 0 0 0 0 0 0
299 12.3660 96.4850 60.2830 N 0 0 0 0 0 0 0 0 0 0 0 0
300 11.7740 97.7030 60.0180 C 0 0 0 0 0 0 0 0 0 0 0 0
301 10.9690 98.2530 60.7440 O 0 0 0 0 0 0 0 0 0 0 0 0
302 12.8870 96.0250 59.4530 H 0 0 0 0 0 0 0 0 0 0 0 0
303 12.1120 98.4140 58.7490 C 0 0 0 0 0 0 0 0 0 0 0 0
304 13.4930 98.7810 58.4380 C 0 0 0 0 0 0 0 0 0 0 0 0
305 13.7900 99.4830 57.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
306 12.7100 99.8180 56.3030 C 0 0 0 0 0 0 0 0 0 0 0 0
307 11.3520 99.4390 56.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
308 11.0520 98.7510 57.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
309 12.9430 100.5820 54.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
310 14.1500 100.2310 54.1890 N 0 0 0 0 0 0 0 0 0 0 0 0
311 15.1950 101.3410 54.2310 C 0 0 0 0 0 0 0 0 0 0 0 0
312 16.4590 100.9620 53.4000 C 0 0 0 0 0 0 0 0 0 0 0 0
313 16.0470 100.6620 51.9660 N 0 0 0 0 0 0 0 0 0 0 0 0
314 15.0110 99.5510 51.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
315 17.2490 100.3690 51.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
316 13.7700 99.9250 52.7690 C 0 0 0 0 0 0 0 0 0 0 0 0
317 2 1 1 0 0 0 0
318 3 2 2 0 0 0 0
319 4 5 2 0 0 0 0
320 4 3 1 0 0 0 0
321 5 6 1 0 0 0 0
322 6 1 2 0 0 0 0
323 7 5 1 0 0 0 0
324 8 7 2 0 0 0 0
325 9 13 1 0 0 0 0
326 9 8 2 0 0 0 0
327 10 9 2 0 0 0 0
328 11 10 1 0 0 0 0
329 11 12 2 0 0 0 0
330 12 7 1 0 0 0 0
331 13 14 1 0 0 0 0
332 15 20 1 0 0 0 0
333 15 13 1 0 0 0 0
334 16 15 2 0 0 0 0
335 17 18 2 0 0 0 0
336 17 16 1 0 0 0 0
337 18 19 1 0 0 0 0
338 19 20 2 0 0 0 0
339 20 21 1 0 0 0 0
340 22 17 1 0 0 0 0
341 23 22 1 0 0 0 0
342 23 24 2 0 0 0 0
343 25 22 1 0 0 0 0
344 26 23 1 0 0 0 0
345 27 26 1 0 0 0 0
346 28 27 2 0 0 0 0
347 29 30 2 0 0 0 0
348 29 28 1 0 0 0 0
349 30 31 1 0 0 0 0
350 31 26 2 0 0 0 0
351 32 29 1 0 0 0 0
352 33 34 1 0 0 0 0
353 33 32 1 0 0 0 0
354 35 34 1 0 0 0 0
355 36 35 1 0 0 0 0
356 37 36 1 0 0 0 0
357 37 39 1 0 0 0 0
358 38 36 1 0 0 0 0
359 39 33 1 0 0 0 0
360 M END
361 > <minimizedAffinity>
362 -10.5309048
363
364 $$$$
365
366 OpenBabel08231616563D
367
368 39 43 0 0 0 0 0 0 0 0999 V2000
369 2.4530 90.9110 67.0280 C 0 0 0 0 0 0 0 0 0 0 0 0
370 3.3330 90.4310 68.0560 C 0 0 0 0 0 0 0 0 0 0 0 0
371 4.7180 90.4520 67.8630 N 0 0 0 0 0 0 0 0 0 0 0 0
372 5.3090 90.9260 66.6960 C 0 0 0 0 0 0 0 0 0 0 0 0
373 4.4810 91.4270 65.6150 C 0 0 0 0 0 0 0 0 0 0 0 0
374 3.0350 91.4100 65.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
375 5.1390 91.9310 64.3630 C 0 0 0 0 0 0 0 0 0 0 0 0
376 6.4950 91.7060 64.2300 N 0 0 0 0 0 0 0 0 0 0 0 0
377 7.1910 92.1150 63.1340 C 0 0 0 0 0 0 0 0 0 0 0 0
378 6.5350 92.7780 62.1100 N 0 0 0 0 0 0 0 0 0 0 0 0
379 5.1760 93.0330 62.1840 C 0 0 0 0 0 0 0 0 0 0 0 0
380 4.4280 92.6160 63.3150 C 0 0 0 0 0 0 0 0 0 0 0 0
381 8.5610 91.8390 63.0890 N 0 0 0 0 0 0 0 0 0 0 0 0
382 8.8830 90.8580 62.7650 H 0 0 0 0 0 0 0 0 0 0 0 0
383 9.5350 92.7850 63.4490 C 0 0 0 0 0 0 0 0 0 0 0 0
384 9.8430 93.8360 62.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
385 10.8440 94.8540 62.8570 C 0 0 0 0 0 0 0 0 0 0 0 0
386 11.5060 94.7720 64.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
387 11.2040 93.7180 65.0490 C 0 0 0 0 0 0 0 0 0 0 0 0
388 10.2230 92.7130 64.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
389 9.9500 91.6190 65.8010 C 0 0 0 0 0 0 0 0 0 0 0 0
390 11.2060 95.9460 61.9850 N 0 0 0 0 0 0 0 0 0 0 0 0
391 12.3610 96.1130 61.2470 C 0 0 0 0 0 0 0 0 0 0 0 0
392 13.3740 95.4550 61.3900 O 0 0 0 0 0 0 0 0 0 0 0 0
393 10.4730 96.7380 61.8970 H 0 0 0 0 0 0 0 0 0 0 0 0
394 12.4080 97.1800 60.2030 C 0 0 0 0 0 0 0 0 0 0 0 0
395 11.3580 98.1950 60.1180 C 0 0 0 0 0 0 0 0 0 0 0 0
396 11.4170 99.2010 59.0890 C 0 0 0 0 0 0 0 0 0 0 0 0
397 12.5240 99.1980 58.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
398 13.5530 98.1860 58.2570 C 0 0 0 0 0 0 0 0 0 0 0 0
399 13.5020 97.1950 59.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
400 12.6450 100.2210 57.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
401 13.3220 99.7890 55.7550 N 0 0 0 0 0 0 0 0 0 0 0 0
402 14.6070 100.5740 55.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
403 15.3180 100.1070 54.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
404 14.3620 100.2590 53.0300 N 0 0 0 0 0 0 0 0 0 0 0 0
405 13.0810 99.4730 53.2620 C 0 0 0 0 0 0 0 0 0 0 0 0
406 15.0550 99.8820 51.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
407 12.3980 99.9240 54.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
408 1 2 2 0 0 0 0
409 3 2 1 0 0 0 0
410 4 3 2 0 0 0 0
411 5 6 2 0 0 0 0
412 5 4 1 0 0 0 0
413 6 1 1 0 0 0 0
414 7 5 1 0 0 0 0
415 8 7 2 0 0 0 0
416 9 8 2 0 0 0 0
417 10 11 1 0 0 0 0
418 10 9 2 0 0 0 0
419 11 12 2 0 0 0 0
420 12 7 1 0 0 0 0
421 13 9 1 0 0 0 0
422 13 15 1 0 0 0 0
423 14 13 1 0 0 0 0
424 15 20 2 0 0 0 0
425 16 17 2 0 0 0 0
426 16 15 1 0 0 0 0
427 17 18 1 0 0 0 0
428 18 19 2 0 0 0 0
429 20 19 1 0 0 0 0
430 20 21 1 0 0 0 0
431 22 17 1 0 0 0 0
432 23 24 2 0 0 0 0
433 23 22 1 0 0 0 0
434 25 22 1 0 0 0 0
435 26 23 1 0 0 0 0
436 27 26 1 0 0 0 0
437 28 27 2 0 0 0 0
438 29 30 2 0 0 0 0
439 29 28 1 0 0 0 0
440 30 31 1 0 0 0 0
441 31 26 2 0 0 0 0
442 32 29 1 0 0 0 0
443 33 32 1 0 0 0 0
444 34 33 1 0 0 0 0
445 35 34 1 0 0 0 0
446 36 37 1 0 0 0 0
447 36 35 1 0 0 0 0
448 37 39 1 0 0 0 0
449 38 36 1 0 0 0 0
450 39 33 1 0 0 0 0
451 M END
452 > <minimizedAffinity>
453 -10.4937725
454
455 $$$$