|
0
|
1 214.7
|
|
|
2 OpenBabel06291213403D
|
|
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3
|
|
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4 30 31 0 0 0 0 0 0 0 0999 V2000
|
|
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5 1.9541 1.1500 -2.5078 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
6 1.1377 -1.6392 2.1136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
7 -3.2620 -2.9284 -1.0647 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
8 -2.7906 -1.9108 0.9092 O 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
9 0.2679 -0.2051 -0.3990 N 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
10 -2.0640 0.5139 -0.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
11 -0.7313 0.7178 -0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
12 -2.4761 -0.6830 -1.1703 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
13 1.6571 -0.2482 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
14 -3.0382 1.4350 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
15 -0.3728 1.8429 0.7234 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
16 -2.6797 2.5600 0.7506 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
17 -1.3470 2.7640 1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
18 2.5353 0.3477 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
19 2.1740 -0.8865 0.9534 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
20 -2.8480 -1.8749 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0
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|
|
21 3.9124 0.3058 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0
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|
22 3.5511 -0.9285 1.1713 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
23 4.4203 -0.3324 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
24 -1.7086 -0.9792 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
25 -3.3614 -0.4266 -1.7676 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
26 -0.0861 -1.1146 -0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
27 -4.0812 1.2885 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0
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28 0.6569 2.0278 1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
29 -3.4382 3.2769 1.0511 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
30 -1.0683 3.6399 1.6868 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
31 4.6037 0.7654 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
32 3.9635 -1.4215 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0
|
|
|
33 5.4925 -0.3651 0.4274 H 0 0 0 0 0 0 0 0 0 0 0 0
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34 -3.5025 -3.7011 -0.5102 H 0 0 0 0 0 0 0 0 0 0 0 0
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|
35 1 14 1 0 0 0 0
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|
36 2 15 1 0 0 0 0
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|
37 3 16 1 0 0 0 0
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|
38 3 30 1 0 0 0 0
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|
39 4 16 2 0 0 0 0
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|
|
40 5 7 1 0 0 0 0
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|
|
41 5 9 1 0 0 0 0
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|
|
42 5 22 1 0 0 0 0
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|
43 6 7 1 0 0 0 0
|
|
|
44 6 8 1 0 0 0 0
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|
45 6 10 2 0 0 0 0
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|
|
46 7 11 2 0 0 0 0
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|
47 8 16 1 0 0 0 0
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|
|
48 8 20 1 0 0 0 0
|
|
|
49 8 21 1 0 0 0 0
|
|
|
50 9 14 2 0 0 0 0
|
|
|
51 9 15 1 0 0 0 0
|
|
|
52 10 12 1 0 0 0 0
|
|
|
53 10 23 1 0 0 0 0
|
|
|
54 11 13 1 0 0 0 0
|
|
|
55 11 24 1 0 0 0 0
|
|
|
56 12 13 2 0 0 0 0
|
|
|
57 12 25 1 0 0 0 0
|
|
|
58 13 26 1 0 0 0 0
|
|
|
59 14 17 1 0 0 0 0
|
|
|
60 15 18 2 0 0 0 0
|
|
|
61 17 19 2 0 0 0 0
|
|
|
62 17 27 1 0 0 0 0
|
|
|
63 18 19 1 0 0 0 0
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|
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64 18 28 1 0 0 0 0
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65 19 29 1 0 0 0 0
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66 M END
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67 > <PUBCHEM_COMPOUND_CID>
|
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68 3033
|
|
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69
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70 > <PUBCHEM_CONFORMER_RMSD>
|
|
|
71 0.6
|
|
|
72
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|
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73 > <PUBCHEM_CONFORMER_DIVERSEORDER>
|
|
|
74 1
|
|
|
75 20
|
|
|
76 18
|
|
|
77 39
|
|
|
78 29
|
|
|
79 42
|
|
|
80 38
|
|
|
81 35
|
|
|
82 30
|
|
|
83 25
|
|
|
84 33
|
|
|
85 28
|
|
|
86 32
|
|
|
87 36
|
|
|
88 26
|
|
|
89 24
|
|
|
90 40
|
|
|
91 11
|
|
|
92 27
|
|
|
93 37
|
|
|
94 7
|
|
|
95 41
|
|
|
96 10
|
|
|
97 19
|
|
|
98 43
|
|
|
99 8
|
|
|
100 6
|
|
|
101 16
|
|
|
102 44
|
|
|
103 23
|
|
|
104 34
|
|
|
105 14
|
|
|
106 15
|
|
|
107 31
|
|
|
108 9
|
|
|
109 13
|
|
|
110 17
|
|
|
111 21
|
|
|
112 22
|
|
|
113 5
|
|
|
114 12
|
|
|
115 2
|
|
|
116 3
|
|
|
117 4
|
|
|
118
|
|
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119 > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
|
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120 28
|
|
|
121 1 -0.18
|
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|
122 10 -0.15
|
|
|
123 11 -0.15
|
|
|
124 12 -0.15
|
|
|
125 13 -0.15
|
|
|
126 14 0.18
|
|
|
127 15 0.18
|
|
|
128 16 0.66
|
|
|
129 17 -0.15
|
|
|
130 18 -0.15
|
|
|
131 19 -0.15
|
|
|
132 2 -0.18
|
|
|
133 22 0.4
|
|
|
134 23 0.15
|
|
|
135 24 0.15
|
|
|
136 25 0.15
|
|
|
137 26 0.15
|
|
|
138 27 0.15
|
|
|
139 28 0.15
|
|
|
140 29 0.15
|
|
|
141 3 -0.65
|
|
|
142 30 0.5
|
|
|
143 4 -0.57
|
|
|
144 5 -0.6
|
|
|
145 6 -0.14
|
|
|
146 7 0.1
|
|
|
147 8 0.2
|
|
|
148 9 0.1
|
|
|
149
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|
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150 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
|
|
|
151 4
|
|
|
152
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|
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153 > <PUBCHEM_PHARMACOPHORE_FEATURES>
|
|
|
154 7
|
|
|
155 1 3 acceptor
|
|
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156 1 4 acceptor
|
|
|
157 1 5 cation
|
|
|
158 1 5 donor
|
|
|
159 3 3 4 16 anion
|
|
|
160 6 6 7 10 11 12 13 rings
|
|
|
161 6 9 14 15 17 18 19 rings
|
|
|
162
|
|
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163 > <PUBCHEM_HEAVY_ATOM_COUNT>
|
|
|
164 19
|
|
|
165
|
|
|
166 > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
|
|
|
167 0
|
|
|
168
|
|
|
169 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
|
|
|
170 0
|
|
|
171
|
|
|
172 > <PUBCHEM_BOND_DEF_STEREO_COUNT>
|
|
|
173 0
|
|
|
174
|
|
|
175 > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
|
|
|
176 0
|
|
|
177
|
|
|
178 > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
|
|
|
179 0
|
|
|
180
|
|
|
181 > <PUBCHEM_COMPONENT_COUNT>
|
|
|
182 1
|
|
|
183
|
|
|
184 > <PUBCHEM_CACTVS_TAUTO_COUNT>
|
|
|
185 1
|
|
|
186
|
|
|
187 > <PUBCHEM_CONFORMER_ID>
|
|
|
188 00000BD900000001
|
|
|
189
|
|
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190 > <PUBCHEM_MMFF94_ENERGY>
|
|
|
191 65.6362
|
|
|
192
|
|
|
193 > <PUBCHEM_FEATURE_SELFOVERLAP>
|
|
|
194 35.578
|
|
|
195
|
|
|
196 > <PUBCHEM_SHAPE_FINGERPRINT>
|
|
|
197 10366900 7 17386020514759110480
|
|
|
198 114674 6 16903282898360328323
|
|
|
199 11578080 2 17913245089295617604
|
|
|
200 11582403 64 14544541357940910356
|
|
|
201 11640471 11 18127963303313961600
|
|
|
202 12236239 1 18272088352834916308
|
|
|
203 12363563 72 18042978579496277287
|
|
|
204 12553582 1 18190740839094073615
|
|
|
205 12596599 1 18201439237582433270
|
|
|
206 12788726 201 18410285909464206003
|
|
|
207 13032168 30 18201440238019390274
|
|
|
208 13140716 1 18187086113919468457
|
|
|
209 13538477 17 18339642338307470464
|
|
|
210 13583140 156 17241914119188522922
|
|
|
211 13764800 53 17895191172601517065
|
|
|
212 13965767 371 17259888045752176376
|
|
|
213 14115302 16 18342181093776810149
|
|
|
214 14787075 74 17907866106787333628
|
|
|
215 15279307 12 18198622322777022915
|
|
|
216 15375462 189 18270674264943931347
|
|
|
217 15669948 3 18336550511731321249
|
|
|
218 16752209 62 18336841852664817743
|
|
|
219 16945 1 18188484791351783177
|
|
|
220 19433438 48 18059583550169763352
|
|
|
221 200 152 18130792217719576158
|
|
|
222 20645476 183 18270115859187436189
|
|
|
223 20905425 154 17970632883131290416
|
|
|
224 21452121 199 18046637711133085653
|
|
|
225 21639500 275 16988270998321974524
|
|
|
226 22112679 90 18342446063036096292
|
|
|
227 23419403 2 17835564502519425292
|
|
|
228 23493267 7 18115023138028600728
|
|
|
229 23526113 38 16660924516543134566
|
|
|
230 23557571 272 17821721762863303772
|
|
|
231 23559900 14 17896315990920094510
|
|
|
232 23598288 3 18411412925846384519
|
|
|
233 23598291 2 18059009613384180254
|
|
|
234 238 59 16343141308025475526
|
|
|
235 4340502 62 17273677940604857177
|
|
|
236 6049 1 17240202131864233360
|
|
|
237 6992083 37 18058168521433072460
|
|
|
238 7615 1 18201433675414973908
|
|
|
239 77492 1 18272651289913926852
|
|
|
240 81228 2 17968373550240022809
|
|
|
241 9709674 26 17896035610527288590
|
|
|
242
|
|
|
243 > <PUBCHEM_SHAPE_MULTIPOLES>
|
|
|
244 378.03
|
|
|
245 7.01
|
|
|
246 2.75
|
|
|
247 1.77
|
|
|
248 0.78
|
|
|
249 1.58
|
|
|
250 0.3
|
|
|
251 0.41
|
|
|
252 1.94
|
|
|
253 -1.08
|
|
|
254 1.9
|
|
|
255 -8.69
|
|
|
256 11.04
|
|
|
257 2.58
|
|
|
258
|
|
|
259 > <PUBCHEM_SHAPE_SELFOVERLAP>
|
|
|
260 790.335
|
|
|
261
|
|
|
262 > <PUBCHEM_SHAPE_VOLUME>
|
|
|
263 214.7
|
|
|
264
|
|
|
265 > <PUBCHEM_COORDINATE_TYPE>
|
|
|
266 2
|
|
|
267 5
|
|
|
268 255
|
|
|
269
|
|
|
270 $$$$
|
