Mercurial > repos > bgruening > enumerate_charges

comparison test-data/sucos_cluster.sdf @ 0:0f3e5c69251e draft

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 20df7e562341cd30e89a14d6bde9054956fadc06"
author bgruening
date Tue, 10 Mar 2020 12:57:24 -0400
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-1:000000000000 0:0f3e5c69251e
1
2 RDKit 3D
3
4 19 20 0 0 0 0 0 0 0 0999 V2000
5 25.8690 10.6750 17.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
6 24.7660 11.4770 18.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
7 24.1650 12.4880 17.8120 C 0 0 0 0 0 0 0 0 0 0 0 0
8 23.1480 13.2570 18.3640 C 0 0 0 0 0 0 0 0 0 0 0 0
9 22.7300 13.0010 19.6620 C 0 0 0 0 0 0 0 0 0 0 0 0
10 21.6190 13.8450 20.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
11 23.3280 11.9670 20.4090 C 0 0 0 0 0 0 0 0 0 0 0 0
12 22.9000 11.7560 21.6900 O 0 0 0 0 0 0 0 0 0 0 0 0
13 23.1990 10.4520 22.2010 C 0 0 0 0 0 0 0 0 0 0 0 0
14 22.3800 10.3250 23.4930 C 0 0 1 0 0 0 0 0 0 0 0 0
15 22.7510 9.1510 24.2170 O 0 0 0 0 0 0 0 0 0 0 0 0
16 22.5930 11.5910 24.3570 C 0 0 0 0 0 0 0 0 0 0 0 0
17 22.2540 11.3630 25.7760 N 0 0 0 0 0 0 0 0 0 0 0 0
18 22.5710 12.5910 26.5330 C 0 0 0 0 0 0 0 0 0 0 0 0
19 22.1760 12.4110 28.0100 C 0 0 0 0 0 0 0 0 0 0 0 0
20 20.7810 12.0710 28.1350 O 0 0 0 0 0 0 0 0 0 0 0 0
21 20.5060 10.8660 27.4060 C 0 0 0 0 0 0 0 0 0 0 0 0
22 20.8170 11.0700 25.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
23 24.3600 11.2090 19.8480 C 0 0 0 0 0 0 0 0 0 0 0 0
24 2 1 1 0
25 3 2 2 0
26 4 3 1 0
27 5 4 2 0
28 6 5 1 0
29 7 5 1 0
30 8 7 1 0
31 9 8 1 0
32 10 9 1 0
33 10 11 1 1
34 12 10 1 0
35 13 12 1 0
36 14 13 1 0
37 15 14 1 0
38 16 15 1 0
39 17 16 1 0
40 18 17 1 0
41 18 13 1 0
42 19 7 2 0
43 19 2 1 0
44 M END
45 $$$$
46
47 RDKit 3D
48
49 11 12 0 0 0 0 0 0 0 0999 V2000
50 22.8090 9.2070 24.2800 N 0 0 0 0 0 0 0 0 0 0 0 0
51 22.4710 10.1080 23.3190 C 0 0 0 0 0 0 0 0 0 0 0 0
52 21.8900 9.6340 22.1960 N 0 0 0 0 0 0 0 0 0 0 0 0
53 21.5680 10.5170 21.2440 C 0 0 0 0 0 0 0 0 0 0 0 0
54 21.7580 11.8790 21.3690 C 0 0 0 0 0 0 0 0 0 0 0 0
55 22.3130 12.3920 22.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
56 22.5210 13.7530 22.7260 C 0 0 0 0 0 0 0 0 0 0 0 0
57 23.0810 14.2110 23.9020 C 0 0 0 0 0 0 0 0 0 0 0 0
58 23.4470 13.3190 24.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
59 23.2450 11.9700 24.7110 C 0 0 0 0 0 0 0 0 0 0 0 0
60 22.6750 11.4850 23.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
61 2 1 1 0
62 3 2 2 0
63 4 3 1 0
64 5 4 2 0
65 6 5 1 0
66 7 6 2 0
67 8 7 1 0
68 9 8 2 0
69 10 9 1 0
70 11 2 1 0
71 11 10 2 0
72 11 6 1 0
73 M END
74 $$$$
75
76 RDKit 3D
77
78 11 12 0 0 0 0 0 0 0 0999 V2000
79 22.7770 9.1670 24.9740 N 0 0 0 0 0 0 0 0 0 0 0 0
80 22.4280 10.0140 24.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
81 22.6770 11.3690 24.2670 C 0 0 0 0 0 0 0 0 0 0 0 0
82 22.2930 12.2600 23.2950 C 0 0 0 0 0 0 0 0 0 0 0 0
83 21.6430 11.7880 22.1650 C 0 0 0 0 0 0 0 0 0 0 0 0
84 21.2220 12.6270 21.1460 C 0 0 0 0 0 0 0 0 0 0 0 0
85 20.5740 12.1120 20.0440 C 0 0 0 0 0 0 0 0 0 0 0 0
86 20.3400 10.7540 19.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
87 20.7580 9.9010 20.9470 C 0 0 0 0 0 0 0 0 0 0 0 0
88 21.4090 10.3980 22.0610 C 0 0 0 0 0 0 0 0 0 0 0 0
89 21.7960 9.5320 23.0070 N 0 0 0 0 0 0 0 0 0 0 0 0
90 2 1 1 0
91 3 2 2 0
92 4 3 1 0
93 5 4 2 0
94 6 5 1 0
95 7 6 2 0
96 8 7 1 0
97 9 8 2 0
98 10 9 1 0
99 10 5 1 0
100 11 10 2 0
101 11 2 1 0
102 M END
103 $$$$
104
105 RDKit 3D
106
107 15 16 0 0 0 0 0 0 0 0999 V2000
108 22.4510 9.0090 24.4670 N 0 0 0 0 0 0 0 0 0 0 0 0
109 22.5180 10.3550 24.1060 C 0 0 0 0 0 0 0 0 0 0 0 0
110 22.9990 11.2350 24.9790 N 0 0 0 0 0 0 0 0 0 0 0 0
111 23.1030 12.5320 24.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
112 22.7060 13.0330 23.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
113 22.1940 12.1570 22.5380 C 0 0 0 0 0 0 0 0 0 0 0 0
114 22.0810 10.8000 22.8500 C 0 0 0 0 0 0 0 0 0 0 0 0
115 21.5800 9.9040 21.8960 N 0 0 0 0 0 0 0 0 0 0 0 0
116 21.5550 10.3020 20.4800 C 0 0 0 0 0 0 0 0 0 0 0 0
117 22.9570 10.4800 19.9210 C 0 0 0 0 0 0 0 0 0 0 0 0
118 24.0930 10.2030 20.6880 C 0 0 0 0 0 0 0 0 0 0 0 0
119 25.3650 10.3660 20.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
120 25.5090 10.8070 18.8530 C 0 0 0 0 0 0 0 0 0 0 0 0
121 24.3830 11.0830 18.0860 C 0 0 0 0 0 0 0 0 0 0 0 0
122 23.1090 10.9240 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
123 2 1 1 0
124 3 2 2 0
125 4 3 1 0
126 5 4 2 0
127 6 5 1 0
128 7 2 1 0
129 7 6 2 0
130 8 7 1 0
131 9 8 1 0
132 10 9 1 0
133 11 10 2 0
134 12 11 1 0
135 13 12 2 0
136 14 13 1 0
137 15 10 1 0
138 15 14 2 0
139 M END
140 $$$$
141
142 RDKit 3D
143
144 14 15 0 0 0 0 0 0 0 0999 V2000
145 25.2210 12.3240 18.0720 C 0 0 0 0 0 0 0 0 0 0 0 0
146 25.2950 10.9960 18.4640 C 0 0 0 0 0 0 0 0 0 0 0 0
147 24.3010 10.4520 19.2480 C 0 0 0 0 0 0 0 0 0 0 0 0
148 23.2220 11.2280 19.6570 C 0 0 0 0 0 0 0 0 0 0 0 0
149 22.1370 10.6280 20.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
150 22.4080 10.7370 21.9940 C 0 0 1 0 0 0 0 0 0 0 0 0
151 21.4270 9.8630 22.7750 C 0 0 0 0 0 0 0 0 0 0 0 0
152 21.7420 9.8660 24.2600 C 0 0 0 0 0 0 0 0 0 0 0 0
153 23.1460 9.4340 24.4920 N 0 0 0 0 0 0 0 0 0 0 0 0
154 24.1030 10.3610 23.8220 C 0 0 0 0 0 0 0 0 0 0 0 0
155 23.8510 10.3500 22.3260 C 0 0 0 0 0 0 0 0 0 0 0 0
156 23.1570 12.5620 19.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
157 24.1500 13.1090 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
158 26.1900 12.8500 17.2940 F 0 0 0 0 0 0 0 0 0 0 0 0
159 2 1 2 0
160 3 2 1 0
161 4 3 2 0
162 5 4 1 0
163 6 5 1 6
164 7 6 1 0
165 8 7 1 0
166 9 8 1 0
167 10 9 1 0
168 11 10 1 0
169 11 6 1 0
170 12 4 1 0
171 13 12 2 0
172 13 1 1 0
173 14 1 1 0
174 M END
175 $$$$
176
177 RDKit 3D
178
179 18 20 0 0 0 0 0 0 0 0999 V2000
180 22.7740 9.2060 24.7160 N 0 0 0 0 0 0 0 0 0 0 0 0
181 22.6730 10.1680 23.8290 C 0 0 0 0 0 0 0 0 0 0 0 0
182 22.6480 11.5040 24.2160 C 0 0 0 0 0 0 0 0 0 0 0 0
183 22.5410 12.4950 23.2640 C 0 0 0 0 0 0 0 0 0 0 0 0
184 22.4360 12.1560 21.9280 C 0 0 0 0 0 0 0 0 0 0 0 0
185 22.4390 10.8180 21.5470 C 0 0 0 0 0 0 0 0 0 0 0 0
186 22.3390 10.4160 20.0980 C 0 0 0 0 0 0 0 0 0 0 0 0
187 23.4770 9.5130 19.6670 C 0 0 0 0 0 0 0 0 0 0 0 0
188 24.8250 10.1870 19.6920 C 0 0 0 0 0 0 0 0 0 0 0 0
189 25.0890 11.2540 18.8350 C 0 0 0 0 0 0 0 0 0 0 0 0
190 26.3260 11.8750 18.8250 C 0 0 0 0 0 0 0 0 0 0 0 0
191 27.3220 11.4120 19.6750 C 0 0 0 0 0 0 0 0 0 0 0 0
192 28.6590 11.7950 19.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
193 29.1750 10.9440 20.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
194 28.2120 10.0690 21.2490 N 0 0 0 0 0 0 0 0 0 0 0 0
195 27.0680 10.3360 20.5270 C 0 0 0 0 0 0 0 0 0 0 0 0
196 25.8240 9.7170 20.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
197 22.5470 9.8480 22.5050 N 0 0 0 0 0 0 0 0 0 0 0 0
198 2 1 1 0
199 3 2 2 0
200 4 3 1 0
201 5 4 2 0
202 6 5 1 0
203 7 6 1 0
204 8 7 1 0
205 9 8 1 0
206 10 9 2 0
207 11 10 1 0
208 12 11 2 0
209 13 12 1 0
210 14 13 2 0
211 15 14 1 0
212 16 15 1 0
213 16 12 1 0
214 17 16 2 0
215 17 9 1 0
216 18 6 2 0
217 18 2 1 0
218 M END
219 $$$$
220
221 RDKit 3D
222
223 21 23 0 0 0 0 0 0 0 0999 V2000
224 22.6900 9.3460 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0
225 22.7870 10.6500 24.1630 C 0 0 0 0 0 0 0 0 0 0 0 0
226 23.0810 11.5110 25.1640 N 0 0 0 0 0 0 0 0 0 0 0 0
227 23.1550 12.8130 24.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
228 22.9370 13.3140 23.5950 C 0 0 0 0 0 0 0 0 0 0 0 0
229 22.6290 12.4490 22.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
230 22.5360 11.0880 22.8330 C 0 0 0 0 0 0 0 0 0 0 0 0
231 22.2030 10.1450 21.8580 N 0 0 0 0 0 0 0 0 0 0 0 0
232 21.9100 10.4610 20.4700 C 0 0 0 0 0 0 0 0 0 0 0 0
233 23.1110 10.8820 19.6530 C 0 0 0 0 0 0 0 0 0 0 0 0
234 22.9310 11.3890 18.3770 C 0 0 0 0 0 0 0 0 0 0 0 0
235 24.0150 11.7690 17.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
236 25.2920 11.6680 18.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
237 25.5080 11.1670 19.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
238 24.4040 10.7800 20.1590 C 0 0 0 0 0 0 0 0 0 0 0 0
239 26.8870 11.0930 19.9590 C 0 0 0 0 0 0 0 0 0 0 0 0
240 27.8330 12.0650 19.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
241 29.0910 11.9730 20.2180 C 0 0 0 0 0 0 0 0 0 0 0 0
242 29.3740 10.9330 21.0780 C 0 0 0 0 0 0 0 0 0 0 0 0
243 28.4890 9.9800 21.3850 N 0 0 0 0 0 0 0 0 0 0 0 0
244 27.2660 10.0830 20.8440 C 0 0 0 0 0 0 0 0 0 0 0 0
245 2 1 1 0
246 3 2 2 0
247 4 3 1 0
248 5 4 2 0
249 6 5 1 0
250 7 2 1 0
251 7 6 2 0
252 8 7 1 0
253 9 8 1 0
254 10 9 1 0
255 11 10 2 0
256 12 11 1 0
257 13 12 2 0
258 14 13 1 0
259 15 10 1 0
260 15 14 2 0
261 16 14 1 0
262 17 16 2 0
263 18 17 1 0
264 19 18 2 0
265 20 19 1 0
266 21 16 1 0
267 21 20 2 0
268 M END
269 $$$$
270
271 RDKit 3D
272
273 20 21 0 0 0 0 0 0 0 0999 V2000
274 21.2480 11.2160 24.5450 C 0 0 1 0 0 0 0 0 0 0 0 0
275 21.1020 11.0880 25.9790 N 0 0 0 0 0 0 0 0 0 0 0 0
276 20.1520 11.7400 26.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
277 19.2750 12.3940 26.0980 O 0 0 0 0 0 0 0 0 0 0 0 0
278 20.2050 11.6230 28.1500 C 0 0 0 0 0 0 0 0 0 0 0 0
279 20.1270 12.9990 28.8020 C 0 0 0 0 0 0 0 0 0 0 0 0
280 20.9520 13.0380 30.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
281 22.6540 13.4720 29.6460 S 0 0 0 0 0 0 0 0 0 0 0 0
282 22.7090 11.4410 24.1690 C 0 0 0 0 0 0 0 0 0 0 0 0
283 22.8180 11.5780 22.6520 C 0 0 0 0 0 0 0 0 0 0 0 0
284 22.3510 10.3050 22.0930 N 0 0 0 0 0 0 0 0 0 0 0 0
285 20.9200 10.1140 22.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
286 20.7360 9.9660 23.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
287 22.5750 10.2440 20.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
288 23.9890 10.6020 20.2540 C 0 0 0 0 0 0 0 0 0 0 0 0
289 25.0820 9.9220 20.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
290 26.3780 10.2710 20.4140 C 0 0 0 0 0 0 0 0 0 0 0 0
291 26.5780 11.2950 19.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
292 25.4840 11.9720 18.9430 C 0 0 0 0 0 0 0 0 0 0 0 0
293 24.1890 11.6250 19.3240 C 0 0 0 0 0 0 0 0 0 0 0 0
294 1 2 1 1
295 3 2 1 0
296 4 3 2 0
297 5 3 1 0
298 6 5 1 0
299 7 6 1 0
300 8 7 1 0
301 9 1 1 0
302 10 9 1 0
303 11 10 1 0
304 12 11 1 0
305 13 12 1 0
306 13 1 1 0
307 14 11 1 0
308 15 14 1 0
309 16 15 2 0
310 17 16 1 0
311 18 17 2 0
312 19 18 1 0
313 20 15 1 0
314 20 19 2 0
315 M END
316 $$$$
317
318 RDKit 3D
319
320 20 21 0 0 0 0 0 0 0 0999 V2000
321 23.0110 10.6350 19.8150 C 0 0 0 0 0 0 0 0 0 0 0 0
322 24.2670 11.1650 19.1280 C 0 0 0 0 0 0 0 0 0 0 0 0
323 25.2960 11.1360 20.1630 N 0 0 0 0 0 0 0 0 0 0 0 0
324 24.9890 12.0920 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
325 23.7420 11.5350 21.9210 C 0 0 2 0 0 0 0 0 0 0 0 0
326 22.6410 11.4290 20.9740 N 0 0 0 0 0 0 0 0 0 0 0 0
327 26.6000 11.4040 19.5610 C 0 0 0 0 0 0 0 0 0 0 0 0
328 27.7300 10.8900 20.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
329 27.6290 9.6500 21.0680 C 0 0 0 0 0 0 0 0 0 0 0 0
330 28.6700 9.1850 21.8700 C 0 0 0 0 0 0 0 0 0 0 0 0
331 29.8180 9.9600 22.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
332 29.9260 11.1970 21.3880 C 0 0 0 0 0 0 0 0 0 0 0 0
333 28.8800 11.6630 20.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
334 23.3760 12.3720 23.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
335 24.0930 12.1770 24.2210 N 0 0 0 0 0 0 0 0 0 0 0 0
336 22.4610 13.1780 23.0440 O 0 0 0 0 0 0 0 0 0 0 0 0
337 23.8850 12.9460 25.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
338 24.7100 14.2290 25.4520 C 0 0 0 0 0 0 0 0 0 0 0 0
339 26.3830 13.8570 26.0370 S 0 0 0 0 0 0 0 0 0 0 0 0
340 30.8240 9.5080 22.7950 F 0 0 0 0 0 0 0 0 0 0 0 0
341 2 1 1 0
342 3 2 1 0
343 4 3 1 0
344 5 4 1 0
345 6 1 1 0
346 6 5 1 0
347 7 3 1 0
348 8 7 1 0
349 9 8 2 0
350 10 9 1 0
351 11 10 2 0
352 12 11 1 0
353 13 8 1 0
354 13 12 2 0
355 5 14 1 1
356 15 14 1 0
357 16 14 2 0
358 17 15 1 0
359 18 17 1 0
360 19 18 1 0
361 20 11 1 0
362 M END
363 $$$$
364
365 RDKit 3D
366
367 10 10 0 0 0 0 0 0 0 0999 V2000
368 24.4730 11.1990 19.8620 C 0 0 0 0 0 0 0 0 0 0 0 0
369 25.5530 12.0600 20.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
370 23.9840 11.0460 18.5670 C 0 0 0 0 0 0 0 0 0 0 0 0
371 23.8330 10.4330 20.9970 C 0 0 0 0 0 0 0 0 0 0 0 0
372 26.1360 12.7690 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
373 24.5550 11.7420 17.5050 C 0 0 0 0 0 0 0 0 0 0 0 0
374 22.3160 10.6870 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
375 25.6290 12.6010 17.7470 C 0 0 0 0 0 0 0 0 0 0 0 0
376 21.6740 10.0940 22.2270 N 0 0 0 0 0 0 0 0 0 0 0 0
377 26.1850 13.2880 16.6940 O 0 0 0 0 0 0 0 0 0 0 0 0
378 2 1 2 0
379 3 1 1 0
380 4 1 1 0
381 5 2 1 0
382 6 3 2 0
383 7 4 1 0
384 8 6 1 0
385 8 5 2 0
386 9 7 1 0
387 10 8 1 0
388 M END
389 $$$$
390
391 RDKit 3D
392
393 11 11 0 0 0 0 0 0 0 0999 V2000
394 23.8350 12.2020 19.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
395 23.4520 11.9220 18.2610 C 0 0 0 0 0 0 0 0 0 0 0 0
396 25.0420 12.8700 19.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
397 22.9370 11.8100 20.7250 C 0 0 0 0 0 0 0 0 0 0 0 0
398 24.2680 12.2940 17.1940 C 0 0 0 0 0 0 0 0 0 0 0 0
399 25.8750 13.2520 18.7790 C 0 0 0 0 0 0 0 0 0 0 0 0
400 22.8350 10.2970 20.9620 C 0 0 1 0 0 0 0 0 0 0 0 0
401 25.4680 12.9560 17.4710 C 0 0 0 0 0 0 0 0 0 0 0 0
402 24.1570 9.7480 21.5040 C 0 0 0 0 0 0 0 0 0 0 0 0
403 21.7030 9.9910 21.9220 N 0 0 0 0 0 0 0 0 0 0 0 0
404 26.2630 13.3220 16.4230 O 0 0 0 0 0 0 0 0 0 0 0 0
405 2 1 2 0
406 3 1 1 0
407 4 1 1 0
408 5 2 1 0
409 6 3 2 0
410 7 4 1 0
411 8 6 1 0
412 8 5 2 0
413 7 9 1 1
414 10 7 1 0
415 11 8 1 0
416 M END
417 $$$$
418
419 RDKit 3D
420
421 12 12 0 0 0 0 0 0 0 0999 V2000
422 26.5880 11.6480 19.1670 C 0 0 0 0 0 0 0 0 0 0 0 0
423 25.9260 11.0670 20.2530 C 0 0 0 0 0 0 0 0 0 0 0 0
424 25.8770 11.8420 17.9690 C 0 0 0 0 0 0 0 0 0 0 0 0
425 28.0300 12.0720 19.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
426 24.5820 10.6900 20.1310 C 0 0 0 0 0 0 0 0 0 0 0 0
427 24.5420 11.4720 17.8340 C 0 0 0 0 0 0 0 0 0 0 0 0
428 26.4990 12.4120 16.8870 O 0 0 0 0 0 0 0 0 0 0 0 0
429 28.9860 10.8940 19.5000 C 0 0 0 0 0 0 0 0 0 0 0 0
430 23.8950 10.8910 18.9250 C 0 0 0 0 0 0 0 0 0 0 0 0
431 23.8700 10.0590 21.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
432 22.8110 11.0000 21.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
433 21.6380 10.2010 22.3970 N 0 0 0 0 0 0 0 0 0 0 0 0
434 2 1 2 0
435 3 1 1 0
436 4 1 1 0
437 5 2 1 0
438 6 3 2 0
439 7 3 1 0
440 8 4 1 0
441 9 5 2 0
442 9 6 1 0
443 10 5 1 0
444 11 10 1 0
445 12 11 1 0
446 M END
447 $$$$
448
449 RDKit 3D
450
451 16 17 0 0 0 0 0 0 0 0999 V2000
452 26.3090 11.5670 19.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
453 27.7750 11.8580 19.3620 C 0 0 1 0 0 0 0 0 0 0 0 0
454 25.5460 10.8930 20.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
455 25.6820 11.9660 17.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
456 27.9150 13.1100 20.2510 C 0 0 0 0 0 0 0 0 0 0 0 0
457 28.4910 10.6030 19.9180 C 0 0 0 0 0 0 0 0 0 0 0 0
458 24.1900 10.6200 19.8540 C 0 0 0 0 0 0 0 0 0 0 0 0
459 24.3290 11.7060 17.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
460 26.3920 12.6330 16.9610 O 0 0 0 0 0 0 0 0 0 0 0 0
461 29.3630 13.3270 20.6990 C 0 0 0 0 0 0 0 0 0 0 0 0
462 29.8080 10.8590 20.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
463 23.5890 11.0260 18.6540 C 0 0 0 0 0 0 0 0 0 0 0 0
464 23.3960 9.8840 20.9090 C 0 0 0 0 0 0 0 0 0 0 0 0
465 29.7810 12.1210 21.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
466 22.0220 10.5180 21.1760 C 0 0 0 0 0 0 0 0 0 0 0 0
467 21.2950 9.8120 22.2580 N 0 0 0 0 0 0 0 0 0 0 0 0
468 2 1 1 1
469 3 1 2 0
470 4 1 1 0
471 5 2 1 0
472 6 2 1 0
473 7 3 1 0
474 8 4 2 0
475 9 4 1 0
476 10 5 1 0
477 11 6 1 0
478 12 7 2 0
479 12 8 1 0
480 13 7 1 0
481 14 11 1 0
482 14 10 1 0
483 15 13 1 0
484 16 15 1 0
485 M END
486 $$$$
487
488 RDKit 3D
489
490 11 11 0 0 0 0 0 0 0 0999 V2000
491 22.7740 12.1470 21.7380 C 0 0 0 0 0 0 0 0 0 0 0 0
492 22.7850 10.8240 21.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
493 22.6560 12.6100 23.1270 C 0 0 0 0 0 0 0 0 0 0 0 0
494 22.6870 9.8820 22.6510 N 0 0 0 0 0 0 0 0 0 0 0 0
495 22.5650 11.6780 24.1480 N 0 0 0 0 0 0 0 0 0 0 0 0
496 22.5850 10.3170 23.8760 C 0 0 0 0 0 0 0 0 0 0 0 0
497 22.4960 9.4180 24.9130 N 0 0 0 0 0 0 0 0 0 0 0 0
498 22.9020 10.2670 20.1120 C 0 0 0 0 0 0 0 0 0 0 0 0
499 24.2600 10.6130 19.4990 C 0 0 0 0 0 0 0 0 0 0 0 0
500 24.3490 10.0260 18.0880 C 0 0 0 0 0 0 0 0 0 0 0 0
501 22.6380 13.7910 23.3840 O 0 0 0 0 0 0 0 0 0 0 0 0
502 2 1 2 0
503 3 1 1 0
504 4 2 1 0
505 5 3 1 0
506 6 4 2 0
507 6 5 1 0
508 7 6 1 0
509 8 2 1 0
510 9 8 1 0
511 10 9 1 0
512 11 3 2 0
513 M END
514 $$$$
515
516 RDKit 3D
517
518 16 18 0 0 0 0 0 0 0 0999 V2000
519 19.9510 12.4320 19.9980 C 0 0 0 0 0 0 0 0 0 0 0 0
520 20.0820 11.0800 19.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
521 20.2110 12.9210 21.2780 C 0 0 0 0 0 0 0 0 0 0 0 0
522 20.4730 10.2080 20.7160 C 0 0 0 0 0 0 0 0 0 0 0 0
523 20.6070 12.0470 22.2840 C 0 0 0 0 0 0 0 0 0 0 0 0
524 20.7310 10.6920 21.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
525 20.8690 12.5020 23.5750 N 0 0 0 0 0 0 0 0 0 0 0 0
526 21.1210 9.8120 22.9630 N 0 0 0 0 0 0 0 0 0 0 0 0
527 21.2630 11.6100 24.5730 C 0 0 0 0 0 0 0 0 0 0 0 0
528 21.3860 10.2600 24.2390 C 0 0 0 0 0 0 0 0 0 0 0 0
529 21.5170 12.0970 25.8880 N 0 0 0 0 0 0 0 0 0 0 0 0
530 21.7700 9.2670 25.1440 N 0 0 0 0 0 0 0 0 0 0 0 0
531 20.6720 13.9160 27.1880 C 0 0 0 0 0 0 0 0 0 0 0 0
532 20.3000 12.6550 27.9160 C 0 0 0 0 0 0 0 0 0 0 0 0
533 21.7880 13.5100 26.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
534 20.8880 11.5200 27.1000 C 0 0 0 0 0 0 0 0 0 0 0 0
535 2 1 2 0
536 3 1 1 0
537 4 2 1 0
538 5 3 2 0
539 6 4 2 0
540 6 5 1 0
541 7 5 1 0
542 8 6 1 0
543 9 7 2 0
544 10 8 2 0
545 10 9 1 0
546 11 9 1 0
547 12 10 1 0
548 14 13 1 0
549 15 13 1 0
550 15 11 1 0
551 16 11 1 0
552 16 14 1 0
553 M END
554 $$$$
555
556 RDKit 3D
557
558 22 25 0 0 0 0 0 0 0 0999 V2000
559 24.9160 11.0760 18.2400 C 0 0 0 0 0 0 0 0 0 0 0 0
560 22.3310 13.0460 22.3540 N 0 0 0 0 0 0 0 0 0 0 0 0
561 23.6000 11.5170 18.1200 C 0 0 0 0 0 0 0 0 0 0 0 0
562 22.6100 11.1450 23.7870 N 0 0 0 0 0 0 0 0 0 0 0 0
563 22.7140 11.3770 19.1920 C 0 0 0 0 0 0 0 0 0 0 0 0
564 22.4280 9.4120 22.3750 N 0 0 0 0 0 0 0 0 0 0 0 0
565 23.1210 10.7880 20.4100 C 0 0 0 0 0 0 0 0 0 0 0 0
566 22.7070 8.9480 24.6890 N 0 0 0 0 0 0 0 0 0 0 0 0
567 24.4530 10.3520 20.5060 C 0 0 0 0 0 0 0 0 0 0 0 0
568 25.3350 10.4940 19.4320 C 0 0 0 0 0 0 0 0 0 0 0 0
569 22.1050 10.6670 21.5590 C 0 0 2 0 0 0 0 0 0 0 0 0
570 22.2560 11.7850 22.6300 C 0 0 0 0 0 0 0 0 0 0 0 0
571 22.7070 13.9200 23.4860 C 0 0 0 0 0 0 0 0 0 0 0 0
572 22.4360 13.2790 24.8580 C 0 0 0 0 0 0 0 0 0 0 0 0
573 23.1080 11.9120 24.9130 C 0 0 0 0 0 0 0 0 0 0 0 0
574 22.5860 9.7850 23.6220 C 0 0 0 0 0 0 0 0 0 0 0 0
575 20.6480 10.5560 21.0790 C 0 0 0 0 0 0 0 0 0 0 0 0
576 20.2500 9.4650 20.2890 C 0 0 0 0 0 0 0 0 0 0 0 0
577 18.9360 9.3320 19.8430 C 0 0 0 0 0 0 0 0 0 0 0 0
578 17.9950 10.2990 20.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
579 18.3670 11.3850 20.9630 C 0 0 0 0 0 0 0 0 0 0 0 0
580 19.6840 11.5160 21.4080 C 0 0 0 0 0 0 0 0 0 0 0 0
581 3 1 2 0
582 5 3 1 0
583 7 5 2 0
584 9 7 1 0
585 10 9 2 0
586 10 1 1 0
587 11 7 1 6
588 11 6 1 0
589 12 11 1 0
590 12 4 1 0
591 12 2 2 0
592 13 2 1 0
593 14 13 1 0
594 15 14 1 0
595 15 4 1 0
596 16 8 1 0
597 16 6 2 0
598 16 4 1 0
599 17 11 1 0
600 18 17 2 0
601 19 18 1 0
602 20 19 2 0
603 21 20 1 0
604 22 17 1 0
605 22 21 2 0
606 M END
607 $$$$
608
609 RDKit 3D
610
611 17 17 0 0 0 0 0 0 0 0999 V2000
612 23.0570 13.6990 19.0590 Cl 0 0 0 0 0 0 0 0 0 0 0 0
613 24.3800 11.5110 19.9730 C 0 0 0 0 0 0 0 0 0 0 0 0
614 22.3810 9.0730 24.4570 N 0 0 0 0 0 0 0 0 0 0 0 0
615 25.4910 12.0840 19.3370 O 0 0 0 0 0 0 0 0 0 0 0 0
616 20.3420 10.7790 23.4160 S 0 0 0 0 0 0 0 0 0 0 0 0
617 24.4650 10.2680 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
618 21.7190 11.1360 25.5420 N 0 0 0 0 0 0 0 0 0 0 0 0
619 23.3180 9.7250 21.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
620 22.0710 10.4120 21.2730 C 0 0 0 0 0 0 0 0 0 0 0 0
621 21.9780 11.6500 20.5700 C 0 0 0 0 0 0 0 0 0 0 0 0
622 23.1280 12.1890 19.9260 C 0 0 0 0 0 0 0 0 0 0 0 0
623 26.6060 11.2010 19.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
624 27.7570 11.6720 20.0630 C 0 0 0 0 0 0 0 0 0 0 0 0
625 28.5900 10.5000 20.5480 C 0 0 0 0 0 0 0 0 0 0 0 0
626 29.4190 10.8450 21.7890 C 0 0 0 0 0 0 0 0 0 0 0 0
627 20.8490 9.8150 21.9440 C 0 0 0 0 0 0 0 0 0 0 0 0
628 21.5960 10.2440 24.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
629 4 2 1 0
630 6 2 2 0
631 8 6 1 0
632 9 8 2 0
633 10 9 1 0
634 11 10 2 0
635 11 2 1 0
636 11 1 1 0
637 12 4 1 0
638 13 12 1 0
639 14 13 1 0
640 15 14 1 0
641 16 5 1 0
642 16 9 1 0
643 17 5 1 0
644 17 7 1 0
645 17 3 2 0
646 M END
647 $$$$
648
649 RDKit 3D
650
651 16 17 0 0 0 0 0 0 0 0999 V2000
652 20.7710 13.9090 17.3950 Cl 0 0 0 0 0 0 0 0 0 0 0 0
653 21.5990 12.4190 25.6060 C 0 0 0 0 0 0 0 0 0 0 0 0
654 22.0370 11.1510 25.4210 N 0 0 0 0 0 0 0 0 0 0 0 0
655 21.8530 10.4770 24.2500 C 0 0 0 0 0 0 0 0 0 0 0 0
656 22.3090 9.2030 24.1450 N 0 0 0 0 0 0 0 0 0 0 0 0
657 21.1930 11.0810 23.1610 C 0 0 0 0 0 0 0 0 0 0 0 0
658 20.7230 12.4090 23.3300 C 0 0 0 0 0 0 0 0 0 0 0 0
659 20.9220 13.0940 24.5570 C 0 0 0 0 0 0 0 0 0 0 0 0
660 20.9870 10.3560 21.8360 C 0 0 0 0 0 0 0 0 0 0 0 0
661 22.3000 10.3030 20.9850 C 0 0 0 0 0 0 0 0 0 0 0 0
662 22.5580 11.6070 20.2350 C 0 0 0 0 0 0 0 0 0 0 0 0
663 23.7250 12.3660 20.5390 C 0 0 0 0 0 0 0 0 0 0 0 0
664 23.9740 13.5980 19.8680 C 0 0 0 0 0 0 0 0 0 0 0 0
665 23.0570 14.0730 18.8890 C 0 0 0 0 0 0 0 0 0 0 0 0
666 21.8900 13.3170 18.5790 C 0 0 0 0 0 0 0 0 0 0 0 0
667 21.6410 12.0820 19.2490 C 0 0 0 0 0 0 0 0 0 0 0 0
668 3 2 2 0
669 4 3 1 0
670 5 4 1 0
671 6 4 2 0
672 7 6 1 0
673 8 7 2 0
674 8 2 1 0
675 9 6 1 0
676 10 9 1 0
677 11 10 1 0
678 12 11 2 0
679 13 12 1 0
680 14 13 2 0
681 15 1 1 0
682 15 14 1 0
683 16 15 2 0
684 16 11 1 0
685 M END
686 $$$$
687
688 RDKit 3D
689
690 17 18 0 0 0 0 0 0 0 0999 V2000
691 25.3290 10.4220 19.4450 Cl 0 0 0 0 0 0 0 0 0 0 0 0
692 21.8630 10.2850 24.5540 C 0 0 0 0 0 0 0 0 0 0 0 0
693 21.7910 10.8780 25.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
694 19.3810 12.4340 23.7140 O 0 0 0 0 0 0 0 0 0 0 0 0
695 20.2730 11.7550 24.2280 C 0 0 0 0 0 0 0 0 0 0 0 0
696 20.9910 10.7760 23.6530 N 0 0 0 0 0 0 0 0 0 0 0 0
697 20.7520 11.8870 25.6690 C 0 0 1 0 0 0 0 0 0 0 0 0
698 22.7100 9.3050 24.2610 N 0 0 0 0 0 0 0 0 0 0 0 0
699 19.5480 11.5280 26.5490 C 0 0 0 0 0 0 0 0 0 0 0 0
700 21.3220 13.3140 25.8640 C 0 0 0 0 0 0 0 0 0 0 0 0
701 20.8570 10.3260 22.2690 C 0 0 0 0 0 0 0 0 0 0 0 0
702 21.8180 11.0860 21.3800 C 0 0 0 0 0 0 0 0 0 0 0 0
703 21.5520 12.4460 21.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
704 22.4570 13.1680 20.2040 C 0 0 0 0 0 0 0 0 0 0 0 0
705 23.6300 12.5320 19.7130 C 0 0 0 0 0 0 0 0 0 0 0 0
706 23.9010 11.1800 20.0500 C 0 0 0 0 0 0 0 0 0 0 0 0
707 22.9980 10.4540 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
708 3 2 1 0
709 5 4 2 0
710 6 5 1 0
711 6 2 1 0
712 7 3 1 0
713 7 5 1 0
714 8 2 2 0
715 7 9 1 1
716 10 7 1 0
717 11 6 1 0
718 12 11 1 0
719 13 12 2 0
720 14 13 1 0
721 15 14 2 0
722 16 1 1 0
723 16 15 1 0
724 17 16 2 0
725 17 12 1 0
726 M END
727 $$$$
728
729 RDKit 3D
730
731 20 21 0 0 0 0 0 0 0 0999 V2000
732 18.0360 15.1780 25.0870 Cl 0 0 0 0 0 0 0 0 0 0 0 0
733 22.1580 9.9560 23.5460 C 0 0 0 0 0 0 0 0 0 0 0 0
734 21.7380 9.4450 22.3670 N 0 0 0 0 0 0 0 0 0 0 0 0
735 21.3070 12.9370 22.1820 O 0 0 0 0 0 0 0 0 0 0 0 0
736 21.5180 11.7630 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
737 22.0160 11.2920 23.6430 N 0 0 0 0 0 0 0 0 0 0 0 0
738 21.2400 10.5640 21.5800 C 0 0 1 0 0 0 0 0 0 0 0 0
739 22.6590 9.2240 24.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
740 22.0010 10.7000 20.2550 C 0 0 0 0 0 0 0 0 0 0 0 0
741 19.7110 10.4760 21.4070 C 0 0 0 0 0 0 0 0 0 0 0 0
742 22.3150 12.0980 24.8270 C 0 0 0 0 0 0 0 0 0 0 0 0
743 21.0470 12.4840 25.5530 C 0 0 0 0 0 0 0 0 0 0 0 0
744 20.6470 11.7740 26.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
745 19.4310 12.1180 27.3830 C 0 0 0 0 0 0 0 0 0 0 0 0
746 18.6170 13.1760 26.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
747 19.0220 13.8920 25.7120 C 0 0 0 0 0 0 0 0 0 0 0 0
748 20.2380 13.5470 25.0530 C 0 0 0 0 0 0 0 0 0 0 0 0
749 24.3110 9.9210 20.9010 C 0 0 0 0 0 0 0 0 0 0 0 0
750 24.0210 11.7480 19.1870 C 0 0 0 0 0 0 0 0 0 0 0 0
751 23.4670 11.0980 20.4450 C 0 0 1 0 0 0 0 0 0 0 0 0
752 3 2 1 0
753 5 4 2 0
754 6 5 1 0
755 6 2 1 0
756 7 3 1 0
757 7 5 1 0
758 8 2 2 0
759 9 7 1 0
760 7 10 1 6
761 11 6 1 0
762 12 11 1 0
763 13 12 2 0
764 14 13 1 0
765 15 14 2 0
766 16 15 1 0
767 16 1 1 0
768 17 16 2 0
769 17 12 1 0
770 20 18 1 6
771 20 9 1 0
772 20 19 1 0
773 M END
774 $$$$
775
776 RDKit 3D
777
778 15 16 0 0 0 0 0 0 0 0999 V2000
779 18.6370 11.5460 19.0470 Cl 0 0 0 0 0 0 0 0 0 0 0 0
780 19.3410 11.4910 20.6100 C 0 0 0 0 0 0 0 0 0 0 0 0
781 19.1300 12.5410 21.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
782 20.1120 10.3920 20.9640 C 0 0 0 0 0 0 0 0 0 0 0 0
783 19.7080 12.5060 22.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
784 20.6710 10.3800 22.2200 C 0 0 0 0 0 0 0 0 0 0 0 0
785 20.4820 11.4070 23.1080 C 0 0 0 0 0 0 0 0 0 0 0 0
786 21.4530 9.4460 22.7560 N 0 0 0 0 0 0 0 0 0 0 0 0
787 21.7320 9.9040 23.9840 C 0 0 0 0 0 0 0 0 0 0 0 0
788 21.1510 11.1000 24.2190 N 0 0 0 0 0 0 0 0 0 0 0 0
789 22.5310 9.1910 24.8790 N 0 0 0 0 0 0 0 0 0 0 0 0
790 21.2170 11.9110 25.4550 C 0 0 0 0 0 0 0 0 0 0 0 0
791 20.4620 11.2450 26.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
792 21.0350 11.5770 27.9760 C 0 0 0 0 0 0 0 0 0 0 0 0
793 20.9480 12.9640 28.2400 O 0 0 0 0 0 0 0 0 0 0 0 0
794 2 1 1 0
795 3 2 2 0
796 4 2 1 0
797 5 3 1 0
798 6 4 2 0
799 7 6 1 0
800 7 5 2 0
801 8 6 1 0
802 9 8 2 0
803 10 9 1 0
804 10 7 1 0
805 11 9 1 0
806 12 10 1 0
807 13 12 1 0
808 14 13 1 0
809 15 14 1 0
810 M END
811 $$$$
812
813 RDKit 3D
814
815 16 18 0 0 0 0 0 0 0 0999 V2000
816 20.6710 12.3670 19.5500 C 0 0 0 0 0 0 0 0 0 0 0 0
817 20.3560 11.0080 19.5110 C 0 0 0 0 0 0 0 0 0 0 0 0
818 20.7970 10.1550 20.5260 C 0 0 0 0 0 0 0 0 0 0 0 0
819 21.5490 10.6510 21.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
820 21.8550 12.0130 21.6470 C 0 0 0 0 0 0 0 0 0 0 0 0
821 21.4090 12.8650 20.6370 C 0 0 0 0 0 0 0 0 0 0 0 0
822 20.2040 13.2140 18.5400 C 0 0 0 0 0 0 0 0 0 0 0 0
823 18.9460 13.0790 18.0310 C 0 0 0 0 0 0 0 0 0 0 0 0
824 19.8500 14.9600 16.8550 S 0 0 0 0 0 0 0 0 0 0 0 0
825 20.8860 14.2450 18.0080 C 0 0 0 0 0 0 0 0 0 0 0 0
826 18.5460 13.9340 17.0770 C 0 0 0 0 0 0 0 0 0 0 0 0
827 21.9520 9.8170 22.5630 N 0 0 0 0 0 0 0 0 0 0 0 0
828 22.6670 10.2610 23.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
829 23.0100 11.6160 23.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
830 22.5970 12.5050 22.7210 C 0 0 0 0 0 0 0 0 0 0 0 0
831 23.0640 9.3990 24.5550 N 0 0 0 0 0 0 0 0 0 0 0 0
832 2 1 2 0
833 3 2 1 0
834 4 3 2 0
835 5 4 1 0
836 6 1 1 0
837 6 5 2 0
838 7 1 1 0
839 8 7 1 0
840 10 9 1 0
841 10 7 2 0
842 11 9 1 0
843 11 8 2 0
844 12 4 1 0
845 13 12 2 0
846 14 13 1 0
847 15 5 1 0
848 15 14 2 0
849 16 13 1 0
850 M END
851 $$$$
852
853 RDKit 3D
854
855 14 16 0 0 0 0 0 0 0 0999 V2000
856 22.5850 11.1260 22.4670 C 0 0 1 0 0 0 0 0 0 0 0 0
857 22.4650 13.2910 21.5170 N 0 0 0 0 0 0 0 0 0 0 0 0
858 21.5180 12.9300 23.6420 O 0 0 0 0 0 0 0 0 0 0 0 0
859 23.1760 11.1930 21.1020 C 0 0 0 0 0 0 0 0 0 0 0 0
860 22.7650 9.4680 24.1810 N 0 0 0 0 0 0 0 0 0 0 0 0
861 22.1720 12.5670 22.6700 C 0 0 0 0 0 0 0 0 0 0 0 0
862 21.3450 10.2690 22.4850 C 0 0 0 0 0 0 0 0 0 0 0 0
863 23.5010 10.6150 23.5600 C 0 0 0 0 0 0 0 0 0 0 0 0
864 23.0740 12.4520 20.5910 C 0 0 0 0 0 0 0 0 0 0 0 0
865 23.7590 10.2030 20.3680 C 0 0 0 0 0 0 0 0 0 0 0 0
866 21.3310 9.5780 23.8310 C 0 0 0 0 0 0 0 0 0 0 0 0
867 23.5150 12.7690 19.3280 C 0 0 0 0 0 0 0 0 0 0 0 0
868 24.2170 10.4950 19.0970 C 0 0 0 0 0 0 0 0 0 0 0 0
869 24.1050 11.7710 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
870 4 1 1 0
871 6 3 2 0
872 6 2 1 0
873 6 1 1 0
874 1 7 1 6
875 8 5 1 0
876 8 1 1 0
877 9 4 2 0
878 9 2 1 0
879 10 4 1 0
880 11 7 1 0
881 11 5 1 0
882 12 9 1 0
883 13 10 2 0
884 14 13 1 0
885 14 12 2 0
886 M END
887 $$$$
888
889 RDKit 3D
890
891 18 20 0 0 0 0 0 0 0 0999 V2000
892 23.0640 11.1570 21.0690 C 0 0 0 0 0 0 0 0 0 0 0 0
893 22.4100 11.1460 22.4090 C 0 0 1 0 0 0 0 0 0 0 0 0
894 23.7250 10.1530 20.4050 C 0 0 0 0 0 0 0 0 0 0 0 0
895 21.1600 10.2940 22.4950 C 0 0 0 0 0 0 0 0 0 0 0 0
896 24.2690 10.4280 19.1660 C 0 0 0 0 0 0 0 0 0 0 0 0
897 23.5300 12.6970 19.2960 C 0 0 0 0 0 0 0 0 0 0 0 0
898 21.1960 9.6620 23.8710 C 0 0 2 0 0 0 0 0 0 0 0 0
899 24.1850 11.6950 18.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
900 20.4560 10.4360 24.9320 C 0 0 0 0 0 0 0 0 0 0 0 0
901 22.6380 9.6050 24.2420 N 0 0 0 0 0 0 0 0 0 0 0 0
902 19.1900 10.7600 24.5760 O 0 0 0 0 0 0 0 0 0 0 0 0
903 20.9280 10.7000 26.0230 O 0 0 0 0 0 0 0 0 0 0 0 0
904 23.3740 10.6570 23.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
905 22.0160 12.5960 22.5760 C 0 0 0 0 0 0 0 0 0 0 0 0
906 21.3890 13.0490 23.5280 O 0 0 0 0 0 0 0 0 0 0 0 0
907 22.3330 13.2670 21.4050 N 0 0 0 0 0 0 0 0 0 0 0 0
908 22.9950 12.4010 20.5240 C 0 0 0 0 0 0 0 0 0 0 0 0
909 18.6260 11.5710 25.6030 C 0 0 0 0 0 0 0 0 0 0 0 0
910 2 1 1 0
911 3 1 2 0
912 2 4 1 6
913 5 3 1 0
914 7 4 1 0
915 8 5 2 0
916 8 6 1 0
917 7 9 1 1
918 10 7 1 0
919 11 9 1 0
920 12 9 2 0
921 13 10 1 0
922 13 2 1 0
923 14 2 1 0
924 15 14 2 0
925 16 14 1 0
926 17 16 1 0
927 17 6 2 0
928 17 1 1 0
929 18 11 1 0
930 M END
931 $$$$
932
933 RDKit 3D
934
935 18 20 0 0 0 0 0 0 0 0999 V2000
936 22.3040 13.8190 23.2020 O 0 0 0 0 0 0 0 0 0 0 0 0
937 22.1100 12.5920 23.0660 C 0 0 0 0 0 0 0 0 0 0 0 0
938 21.6750 9.8630 22.7290 N 0 0 0 0 0 0 0 0 0 0 0 0
939 21.3470 12.1200 21.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
940 22.6540 11.6650 23.9910 N 0 0 0 0 0 0 0 0 0 0 0 0
941 21.1410 10.7430 21.8240 C 0 0 0 0 0 0 0 0 0 0 0 0
942 22.9440 9.3390 24.6410 N 0 0 0 0 0 0 0 0 0 0 0 0
943 22.4280 10.2710 23.7860 C 0 0 0 0 0 0 0 0 0 0 0 0
944 23.4620 12.1740 25.1070 C 0 0 0 0 0 0 0 0 0 0 0 0
945 20.3110 10.2350 20.6900 C 0 0 2 0 0 0 0 0 0 0 0 0
946 20.9600 10.1290 19.2970 C 0 0 2 0 0 0 0 0 0 0 0 0
947 22.4150 10.4540 19.2140 C 0 0 0 0 0 0 0 0 0 0 0 0
948 22.8520 11.5900 18.5210 C 0 0 0 0 0 0 0 0 0 0 0 0
949 24.2190 11.8770 18.4460 C 0 0 0 0 0 0 0 0 0 0 0 0
950 25.1550 11.0300 19.0380 C 0 0 0 0 0 0 0 0 0 0 0 0
951 24.7320 9.8880 19.7220 C 0 0 0 0 0 0 0 0 0 0 0 0
952 23.3660 9.6010 19.7990 C 0 0 0 0 0 0 0 0 0 0 0 0
953 20.0560 11.3180 19.6320 C 0 0 0 0 0 0 0 0 0 0 0 0
954 2 1 2 0
955 4 2 1 0
956 5 2 1 0
957 6 3 1 0
958 6 4 2 0
959 8 3 2 0
960 8 7 1 0
961 8 5 1 0
962 9 5 1 0
963 10 6 1 1
964 11 10 1 0
965 11 12 1 1
966 13 12 2 0
967 14 13 1 0
968 15 14 2 0
969 16 15 1 0
970 17 16 2 0
971 17 12 1 0
972 18 11 1 0
973 18 10 1 0
974 M END
975 $$$$
976
977 RDKit 3D
978
979 18 19 0 0 0 0 0 0 0 0999 V2000
980 21.7710 13.6180 23.3780 O 0 0 0 0 0 0 0 0 0 0 0 0
981 20.4480 9.9120 20.6830 C 0 0 0 0 0 0 0 0 0 0 0 0
982 21.9580 9.7750 22.5930 N 0 0 0 0 0 0 0 0 0 0 0 0
983 21.4410 10.6590 21.5600 C 0 0 2 0 0 0 0 0 0 0 0 0
984 22.8560 9.3660 24.5700 N 0 0 0 0 0 0 0 0 0 0 0 0
985 22.4110 10.2380 23.6760 C 0 0 0 0 0 0 0 0 0 0 0 0
986 22.4690 11.5700 23.9630 N 0 0 0 0 0 0 0 0 0 0 0 0
987 23.3020 12.1300 25.0250 C 0 0 0 0 0 0 0 0 0 0 0 0
988 21.7010 12.4110 23.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
989 20.7420 11.8240 22.2460 C 0 0 0 0 0 0 0 0 0 0 0 0
990 22.5740 11.2210 20.6840 C 0 0 0 0 0 0 0 0 0 0 0 0
991 23.6120 10.1510 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
992 24.8600 10.7440 19.7070 C 0 0 0 0 0 0 0 0 0 0 0 0
993 26.0870 10.6220 20.3550 C 0 0 0 0 0 0 0 0 0 0 0 0
994 27.2630 11.1540 19.8110 C 0 0 0 0 0 0 0 0 0 0 0 0
995 27.2020 11.8150 18.5900 C 0 0 0 0 0 0 0 0 0 0 0 0
996 25.9830 11.9410 17.9220 C 0 0 0 0 0 0 0 0 0 0 0 0
997 24.8150 11.4010 18.4810 C 0 0 0 0 0 0 0 0 0 0 0 0
998 4 2 1 6
999 4 3 1 0
1000 6 5 1 0
1001 6 3 2 0
1002 7 6 1 0
1003 8 7 1 0
1004 9 1 2 0
1005 9 7 1 0
1006 10 4 1 0
1007 10 9 1 0
1008 11 4 1 0
1009 12 11 1 0
1010 13 12 1 0
1011 14 13 2 0
1012 15 14 1 0
1013 16 15 2 0
1014 17 16 1 0
1015 18 13 1 0
1016 18 17 2 0
1017 M END
1018 $$$$
1019
1020 RDKit 3D
1021
1022 19 21 0 0 0 0 0 0 0 0999 V2000
1023 22.0940 13.5060 22.6730 O 0 0 0 0 0 0 0 0 0 0 0 0
1024 20.3830 9.5620 20.6190 C 0 0 0 0 0 0 0 0 0 0 0 0
1025 22.1270 9.6730 22.3260 N 0 0 0 0 0 0 0 0 0 0 0 0
1026 21.4940 10.3980 21.2350 C 0 0 2 0 0 0 0 0 0 0 0 0
1027 22.6380 9.3820 24.4820 N 0 0 0 0 0 0 0 0 0 0 0 0
1028 22.3980 10.1870 23.4480 C 0 0 0 0 0 0 0 0 0 0 0 0
1029 22.5000 11.5100 23.6070 N 0 0 0 0 0 0 0 0 0 0 0 0
1030 23.2840 12.0670 24.7040 C 0 0 0 0 0 0 0 0 0 0 0 0
1031 21.8820 12.3070 22.7230 C 0 0 0 0 0 0 0 0 0 0 0 0
1032 20.9130 11.7030 21.7420 C 0 0 0 0 0 0 0 0 0 0 0 0
1033 22.5070 10.7290 20.1430 C 0 0 1 0 0 0 0 0 0 0 0 0
1034 23.9330 10.4550 20.6120 C 0 0 1 0 0 0 0 0 0 0 0 0
1035 23.2540 9.4980 19.6400 C 0 0 0 0 0 0 0 0 0 0 0 0
1036 24.8290 11.4040 19.9200 C 0 0 0 0 0 0 0 0 0 0 0 0
1037 24.8820 11.4350 18.5320 C 0 0 0 0 0 0 0 0 0 0 0 0
1038 25.7300 12.3320 17.8960 C 0 0 0 0 0 0 0 0 0 0 0 0
1039 26.5150 13.2000 18.6430 C 0 0 0 0 0 0 0 0 0 0 0 0
1040 26.4580 13.1710 20.0290 C 0 0 0 0 0 0 0 0 0 0 0 0
1041 25.6130 12.2730 20.6690 C 0 0 0 0 0 0 0 0 0 0 0 0
1042 4 2 1 6
1043 4 3 1 0
1044 6 5 1 0
1045 6 3 2 0
1046 7 6 1 0
1047 8 7 1 0
1048 9 7 1 0
1049 9 1 2 0
1050 10 4 1 0
1051 10 9 1 0
1052 11 4 1 0
1053 12 11 1 0
1054 13 12 1 0
1055 11 13 1 6
1056 12 14 1 6
1057 15 14 2 0
1058 16 15 1 0
1059 17 16 2 0
1060 18 17 1 0
1061 19 18 2 0
1062 19 14 1 0
1063 M END
1064 $$$$
1065
1066 RDKit 3D
1067
1068 16 17 0 0 0 0 0 0 0 0999 V2000
1069 21.3640 10.5720 21.8100 C 0 0 1 0 0 0 0 0 0 0 0 0
1070 22.5260 10.7940 20.8840 C 0 0 0 0 0 0 0 0 0 0 0 0
1071 21.7650 9.7570 22.9510 N 0 0 0 0 0 0 0 0 0 0 0 0
1072 20.8520 11.9280 22.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1073 20.2790 9.8280 21.0370 C 0 0 0 0 0 0 0 0 0 0 0 0
1074 23.8090 10.3570 21.2290 C 0 0 0 0 0 0 0 0 0 0 0 0
1075 22.3130 11.4350 19.6600 C 0 0 0 0 0 0 0 0 0 0 0 0
1076 22.4050 10.1940 23.9570 C 0 0 0 0 0 0 0 0 0 0 0 0
1077 22.0020 12.7140 22.8990 C 0 0 0 0 0 0 0 0 0 0 0 0
1078 24.8880 10.5560 20.3660 C 0 0 0 0 0 0 0 0 0 0 0 0
1079 23.3940 11.6280 18.7960 C 0 0 0 0 0 0 0 0 0 0 0 0
1080 22.6430 11.8420 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0
1081 22.9320 9.2680 24.7800 N 0 0 0 0 0 0 0 0 0 0 0 0
1082 24.6750 11.1950 19.1430 C 0 0 0 0 0 0 0 0 0 0 0 0
1083 25.7040 11.4130 18.2580 O 0 0 0 0 0 0 0 0 0 0 0 0
1084 27.1050 11.3380 18.6380 C 0 0 0 0 0 0 0 0 0 0 0 0
1085 2 1 1 0
1086 3 1 1 0
1087 4 1 1 0
1088 1 5 1 6
1089 6 2 2 0
1090 7 2 1 0
1091 8 3 2 0
1092 9 4 1 0
1093 10 6 1 0
1094 11 7 2 0
1095 12 8 1 0
1096 12 9 1 0
1097 13 8 1 0
1098 14 10 2 0
1099 14 11 1 0
1100 15 14 1 0
1101 16 15 1 0
1102 M END
1103 $$$$
1104
1105 RDKit 3D
1106
1107 20 22 0 0 0 0 0 0 0 0999 V2000
1108 21.9670 12.1590 22.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
1109 22.0870 9.7810 22.3570 N 0 0 0 0 0 0 0 0 0 0 0 0
1110 21.7990 13.3470 22.3700 O 0 0 0 0 0 0 0 0 0 0 0 0
1111 21.7250 10.9910 21.5730 C 0 0 1 0 0 0 0 0 0 0 0 0
1112 22.4050 11.6040 23.7520 N 0 0 0 0 0 0 0 0 0 0 0 0
1113 22.4510 10.1860 23.5940 C 0 0 0 0 0 0 0 0 0 0 0 0
1114 22.8260 9.3810 24.5860 N 0 0 0 0 0 0 0 0 0 0 0 0
1115 22.7290 12.3950 24.9450 C 0 0 0 0 0 0 0 0 0 0 0 0
1116 20.2460 10.8230 21.1770 C 0 0 0 0 0 0 0 0 0 0 0 0
1117 19.8630 9.8830 20.2250 C 0 0 0 0 0 0 0 0 0 0 0 0
1118 18.5290 9.7390 19.8610 C 0 0 0 0 0 0 0 0 0 0 0 0
1119 17.5600 10.5330 20.4430 C 0 0 0 0 0 0 0 0 0 0 0 0
1120 17.9210 11.4590 21.3960 C 0 0 0 0 0 0 0 0 0 0 0 0
1121 19.2540 11.6030 21.7650 C 0 0 0 0 0 0 0 0 0 0 0 0
1122 22.6070 11.2230 20.3330 C 0 0 0 0 0 0 0 0 0 0 0 0
1123 22.4200 12.3320 19.5090 C 0 0 0 0 0 0 0 0 0 0 0 0
1124 23.2410 12.5470 18.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
1125 24.2630 11.6640 18.1130 C 0 0 0 0 0 0 0 0 0 0 0 0
1126 24.4610 10.5600 18.9190 C 0 0 0 0 0 0 0 0 0 0 0 0
1127 23.6360 10.3370 20.0200 C 0 0 0 0 0 0 0 0 0 0 0 0
1128 3 1 2 0
1129 4 2 1 0
1130 4 1 1 0
1131 5 1 1 0
1132 6 2 1 0
1133 6 5 1 0
1134 7 6 2 0
1135 8 5 1 0
1136 4 9 1 6
1137 10 9 2 0
1138 11 10 1 0
1139 12 11 2 0
1140 13 12 1 0
1141 14 9 1 0
1142 14 13 2 0
1143 15 4 1 0
1144 16 15 2 0
1145 17 16 1 0
1146 18 17 2 0
1147 19 18 1 0
1148 20 19 2 0
1149 20 15 1 0
1150 M END
1151 $$$$
1152
1153 RDKit 3D
1154
1155 8 8 0 0 0 0 0 0 0 0999 V2000
1156 43.2120 1.2010 21.1900 N 0 0 0 0 0 0 0 0 0 0 0 0
1157 42.0970 1.7030 22.0340 C 0 0 2 0 0 0 0 0 0 0 0 0
1158 41.2120 2.6840 21.2450 C 0 0 0 0 0 0 0 0 0 0 0 0
1159 41.4260 2.9540 20.0390 O 0 0 0 0 0 0 0 0 0 0 0 0
1160 42.6930 2.1910 23.3430 C 0 0 0 0 0 0 0 0 0 0 0 0
1161 44.2130 1.9390 23.2340 C 0 0 0 0 0 0 0 0 0 0 0 0
1162 44.4930 1.6950 21.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
1163 40.1570 3.2440 21.9570 N 0 0 0 0 0 0 0 0 0 0 0 0
1164 2 1 1 0
1165 2 3 1 6
1166 4 3 2 0
1167 5 2 1 0
1168 6 5 1 0
1169 7 1 1 0
1170 7 6 1 0
1171 8 3 1 0
1172 M END
1173 $$$$
1174
1175 RDKit 3D
1176
1177 22 25 0 0 0 0 0 0 0 0999 V2000
1178 23.9890 11.5960 18.4360 C 0 0 0 0 0 0 0 0 0 0 0 0
1179 25.3210 11.4640 18.7840 C 0 0 0 0 0 0 0 0 0 0 0 0
1180 25.6630 11.0960 20.0820 C 0 0 0 0 0 0 0 0 0 0 0 0
1181 24.6490 10.8840 21.0220 C 0 0 0 0 0 0 0 0 0 0 0 0
1182 23.3190 11.0270 20.6770 C 0 0 0 0 0 0 0 0 0 0 0 0
1183 22.9880 11.3810 19.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
1184 22.2440 10.8070 21.7330 C 0 0 2 0 0 0 0 0 0 0 0 0
1185 20.8520 10.8680 21.1250 C 0 0 0 0 0 0 0 0 0 0 0 0
1186 19.8540 10.6460 22.2900 C 0 0 0 0 0 0 0 0 0 0 0 0
1187 20.0450 11.6270 23.3000 O 0 0 0 0 0 0 0 0 0 0 0 0
1188 20.9870 12.6610 22.9460 C 0 0 0 0 0 0 0 0 0 0 0 0
1189 22.3270 11.9770 22.7910 C 0 0 1 0 0 0 0 0 0 0 0 0
1190 22.7770 11.3400 23.9760 O 0 0 0 0 0 0 0 0 0 0 0 0
1191 22.7260 10.0020 23.7830 C 0 0 0 0 0 0 0 0 0 0 0 0
1192 22.4730 9.6360 22.5540 N 0 0 0 0 0 0 0 0 0 0 0 0
1193 22.9310 9.1250 24.7980 N 0 0 0 0 0 0 0 0 0 0 0 0
1194 27.0780 10.9870 20.5190 C 0 0 0 0 0 0 0 0 0 0 0 0
1195 27.5170 9.9760 21.3750 C 0 0 0 0 0 0 0 0 0 0 0 0
1196 28.7840 9.9640 21.7630 N 0 0 0 0 0 0 0 0 0 0 0 0
1197 29.6370 10.8810 21.3400 C 0 0 0 0 0 0 0 0 0 0 0 0
1198 29.2680 11.8600 20.5370 N 0 0 0 0 0 0 0 0 0 0 0 0
1199 28.0170 11.9450 20.1110 C 0 0 0 0 0 0 0 0 0 0 0 0
1200 2 1 2 0
1201 3 2 1 0
1202 4 3 2 0
1203 5 4 1 0
1204 6 5 2 0
1205 6 1 1 0
1206 7 5 1 6
1207 8 7 1 0
1208 9 8 1 0
1209 10 9 1 0
1210 11 10 1 0
1211 12 11 1 1
1212 12 7 1 0
1213 13 12 1 0
1214 14 13 1 0
1215 15 7 1 0
1216 15 14 2 0
1217 16 14 1 0
1218 17 3 1 0
1219 18 17 2 0
1220 19 18 1 0
1221 20 19 2 0
1222 21 20 1 0
1223 22 17 1 0
1224 22 21 2 0
1225 M END
1226 $$$$
1227
1228 RDKit 3D
1229
1230 19 21 0 0 0 0 0 0 0 0999 V2000
1231 18.6790 10.8940 21.5160 C 0 0 0 0 0 0 0 0 0 0 0 0
1232 21.8760 9.6220 22.6190 N 0 0 0 0 0 0 0 0 0 0 0 0
1233 19.3450 9.6270 21.1760 O 0 0 0 0 0 0 0 0 0 0 0 0
1234 22.4790 11.8080 24.2920 S 0 0 0 0 0 0 0 0 0 0 0 0
1235 19.5140 11.7630 22.5130 C 0 0 0 0 0 0 0 0 0 0 0 0
1236 22.7100 9.2150 24.7670 N 0 0 0 0 0 0 0 0 0 0 0 0
1237 20.5550 9.7530 20.5440 C 0 0 0 0 0 0 0 0 0 0 0 0
1238 22.8590 10.7120 20.6250 C 0 0 0 0 0 0 0 0 0 0 0 0
1239 24.1020 10.1890 21.0270 C 0 0 0 0 0 0 0 0 0 0 0 0
1240 25.2620 10.3730 20.2980 C 0 0 0 0 0 0 0 0 0 0 0 0
1241 22.8630 11.5080 19.3970 C 0 0 0 0 0 0 0 0 0 0 0 0
1242 21.5800 10.5280 21.4490 C 0 0 2 0 0 0 0 0 0 0 0 0
1243 20.9500 11.9060 21.9290 C 0 0 2 0 0 0 0 0 0 0 0 0
1244 21.9600 12.7150 22.7910 C 0 0 0 0 0 0 0 0 0 0 0 0
1245 22.3230 10.0930 23.7780 C 0 0 0 0 0 0 0 0 0 0 0 0
1246 24.0040 11.6730 18.6170 C 0 0 0 0 0 0 0 0 0 0 0 0
1247 25.2010 11.1170 19.0930 C 0 0 0 0 0 0 0 0 0 0 0 0
1248 21.7570 12.0240 18.8700 F 0 0 0 0 0 0 0 0 0 0 0 0
1249 26.3200 11.2980 18.4090 F 0 0 0 0 0 0 0 0 0 0 0 0
1250 3 1 1 0
1251 5 1 1 0
1252 7 3 1 0
1253 9 8 2 0
1254 10 9 1 0
1255 11 8 1 0
1256 12 7 1 0
1257 12 8 1 6
1258 12 2 1 0
1259 13 12 1 0
1260 13 5 1 1
1261 14 13 1 0
1262 14 4 1 0
1263 15 6 1 0
1264 15 2 2 0
1265 15 4 1 0
1266 16 11 2 0
1267 17 10 2 0
1268 17 16 1 0
1269 18 11 1 0
1270 19 17 1 0
1271 M END
1272 $$$$
1273
1274 RDKit 3D
1275
1276 16 17 0 0 0 0 0 0 0 0999 V2000
1277 20.6950 9.9560 20.8820 C 0 0 0 0 0 0 0 0 0 0 0 0
1278 22.2050 9.8930 22.6900 N 0 0 0 0 0 0 0 0 0 0 0 0
1279 23.0060 12.0970 24.2220 S 0 0 0 0 0 0 0 0 0 0 0 0
1280 21.8910 10.6980 21.5060 C 0 0 2 0 0 0 0 0 0 0 0 0
1281 22.8690 9.5480 24.8150 N 0 0 0 0 0 0 0 0 0 0 0 0
1282 21.4800 12.1250 21.9040 C 0 0 0 0 0 0 0 0 0 0 0 0
1283 22.5630 12.8770 22.6580 C 0 0 0 0 0 0 0 0 0 0 0 0
1284 22.6270 10.3910 23.7940 C 0 0 0 0 0 0 0 0 0 0 0 0
1285 23.1060 10.7640 20.5410 C 0 0 0 0 0 0 0 0 0 0 0 0
1286 24.3720 10.2320 20.8590 C 0 0 0 0 0 0 0 0 0 0 0 0
1287 25.4690 10.3640 20.0140 C 0 0 0 0 0 0 0 0 0 0 0 0
1288 25.3420 11.0350 18.7800 C 0 0 0 0 0 0 0 0 0 0 0 0
1289 24.1030 11.5640 18.3850 C 0 0 0 0 0 0 0 0 0 0 0 0
1290 23.0130 11.4340 19.2760 C 0 0 0 0 0 0 0 0 0 0 0 0
1291 21.8840 12.0230 18.8800 F 0 0 0 0 0 0 0 0 0 0 0 0
1292 26.4280 11.2380 18.0020 F 0 0 0 0 0 0 0 0 0 0 0 0
1293 4 1 1 6
1294 4 2 1 0
1295 6 4 1 0
1296 7 6 1 0
1297 7 3 1 0
1298 8 5 1 0
1299 8 2 2 0
1300 8 3 1 0
1301 9 4 1 0
1302 10 9 2 0
1303 11 10 1 0
1304 12 11 2 0
1305 13 12 1 0
1306 14 9 1 0
1307 14 13 2 0
1308 15 14 1 0
1309 16 12 1 0
1310 M END
1311 $$$$
1312
1313 RDKit 3D
1314
1315 11 12 0 0 0 0 0 0 0 0999 V2000
1316 23.8920 10.9750 19.7100 C 0 0 0 0 0 0 0 0 0 0 0 0
1317 23.1430 9.6540 19.8400 C 0 0 0 0 0 0 0 0 0 0 0 0
1318 23.7820 11.7530 20.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
1319 21.6770 9.8870 20.1680 C 0 0 0 0 0 0 0 0 0 0 0 0
1320 22.1750 12.7870 22.6090 C 0 0 0 0 0 0 0 0 0 0 0 0
1321 22.3660 10.1400 23.6660 C 0 0 0 0 0 0 0 0 0 0 0 0
1322 22.3180 11.9530 21.3510 C 0 0 2 0 0 0 0 0 0 0 0 0
1323 21.5250 10.6490 21.4640 C 0 0 2 0 0 0 0 0 0 0 0 0
1324 22.7380 9.3100 24.6900 N 0 0 0 0 0 0 0 0 0 0 0 0
1325 21.9210 9.6990 22.5310 N 0 0 0 0 0 0 0 0 0 0 0 0
1326 22.5620 11.8400 24.1130 S 0 0 0 0 0 0 0 0 0 0 0 0
1327 2 1 1 0
1328 3 1 1 0
1329 4 2 1 0
1330 7 3 1 1
1331 7 5 1 0
1332 8 4 1 6
1333 8 7 1 0
1334 9 6 1 0
1335 10 8 1 0
1336 10 6 2 0
1337 11 6 1 0
1338 11 5 1 0
1339 M END
1340 $$$$
1341
1342 RDKit 3D
1343
1344 18 20 0 0 0 0 0 0 0 0999 V2000
1345 28.6970 10.5240 20.4750 C 0 0 0 0 0 0 0 0 0 0 0 0
1346 27.9220 11.6800 20.9560 N 0 0 0 0 0 0 0 0 0 0 0 0
1347 28.7880 12.6650 21.6350 C 0 0 0 0 0 0 0 0 0 0 0 0
1348 27.0810 12.2010 19.9710 C 0 0 0 0 0 0 0 0 0 0 0 0
1349 27.4190 13.2930 19.2740 N 0 0 0 0 0 0 0 0 0 0 0 0
1350 26.6450 13.8320 18.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
1351 25.4810 13.2870 17.9980 N 0 0 0 0 0 0 0 0 0 0 0 0
1352 25.0290 12.1840 18.6310 C 0 0 0 0 0 0 0 0 0 0 0 0
1353 23.7860 11.6150 18.3040 C 0 0 0 0 0 0 0 0 0 0 0 0
1354 23.3430 10.5040 18.9720 C 0 0 0 0 0 0 0 0 0 0 0 0
1355 24.1080 9.9180 19.9810 C 0 0 0 0 0 0 0 0 0 0 0 0
1356 25.3250 10.4360 20.3200 C 0 0 0 0 0 0 0 0 0 0 0 0
1357 25.8200 11.5870 19.6640 C 0 0 0 0 0 0 0 0 0 0 0 0
1358 27.1160 14.9710 17.6690 N 0 0 0 0 0 0 0 0 0 0 0 0
1359 27.3480 16.1150 18.5710 C 0 0 0 0 0 0 0 0 0 0 0 0
1360 27.6660 17.2890 17.6050 C 0 0 0 0 0 0 0 0 0 0 0 0
1361 26.8670 16.9430 16.3140 C 0 0 0 0 0 0 0 0 0 0 0 0
1362 26.3130 15.5200 16.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
1363 2 1 1 0
1364 3 2 1 0
1365 4 2 1 0
1366 5 4 2 0
1367 6 5 1 0
1368 7 6 2 0
1369 8 7 1 0
1370 9 8 2 0
1371 10 9 1 0
1372 11 10 2 0
1373 12 11 1 0
1374 13 12 2 0
1375 13 8 1 0
1376 13 4 1 0
1377 14 6 1 0
1378 15 14 1 0
1379 16 15 1 0
1380 17 16 1 0
1381 18 14 1 0
1382 18 17 1 0
1383 M END
1384 $$$$