131750947
-OEChem-03252306213D
71 74 0 1 0 0 0 0 0999 V2000
0.6652 -1.3045 1.1736 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2480 2.4542 0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.9934 -1.9756 0.6862 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.1776 -3.8943 0.6244 O 0 0 0 0 0 0 0 0 0 0 0 0
-4.9640 1.6066 1.0577 O 0 0 0 0 0 0 0 0 0 0 0 0
2.2589 -0.6749 -0.5409 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3966 -2.0045 -1.2768 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6334 -1.2657 -0.7965 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8345 -0.5128 0.9051 C 0 0 1 0 0 0 0 0 0 0 0 0
4.6067 -0.5878 -1.7200 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7082 0.9725 1.3677 C 0 0 2 0 0 0 0 0 0 0 0 0
2.0574 -2.0115 -2.7468 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0678 -3.3033 -0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4094 1.5888 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8880 1.8691 0.8877 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8674 -0.1017 -0.9786 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6408 1.0136 2.9125 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7452 0.6342 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5519 -0.7353 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3039 1.4187 1.2671 C 0 0 0 0 0 0 0 0 0 0 0 0
5.9240 1.3873 -0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2766 2.0196 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0425 1.1173 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6432 -1.6089 0.9231 C 0 0 0 0 0 0 0 0 0 0 0 0
6.8040 2.1694 -1.6489 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1302 0.2446 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9304 -1.1196 0.7088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4467 -3.0414 1.1276 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.4754 0.7604 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2805 0.2702 -0.9287 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2354 1.3205 -1.5229 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.0343 0.7492 -2.6973 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.4441 2.5457 -1.9855 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9132 0.1451 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1532 -1.7590 0.0202 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6068 -0.9798 1.5287 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1334 0.2314 -2.2735 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9227 -1.3317 -2.4622 H 0 0 0 0 0 0 0 0 0 0 0 0
2.2434 -1.0444 -3.2249 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6525 -2.7668 -3.2706 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9979 -2.2497 -2.8887 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3549 -3.3026 0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5994 -4.1308 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9946 -3.5082 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5750 1.9097 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1600 2.4839 1.3711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7395 2.8886 1.2727 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8260 1.9731 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7370 -0.3625 -1.5978 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0280 -0.6500 -0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5382 0.5731 3.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7780 0.4621 3.3005 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5627 2.0441 3.2772 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4000 0.3334 1.2956 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5495 1.7700 2.2761 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4106 3.0957 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4635 2.0380 -2.6813 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8402 1.8231 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7972 3.2430 -1.4329 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5709 -3.3482 1.7234 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4204 2.9025 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7338 -2.8659 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5772 -0.0669 -1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8619 -0.6002 -0.6029 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9437 1.6414 -0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.3730 0.4280 -3.5092 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7270 1.4967 -3.0981 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6235 -0.1167 -2.3776 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6858 2.2724 -2.7275 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1111 3.2835 -2.4450 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.9385 3.0442 -1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
1 19 1 0 0 0 0
2 23 1 0 0 0 0
2 61 1 0 0 0 0
3 27 1 0 0 0 0
3 62 1 0 0 0 0
4 28 2 0 0 0 0
5 29 2 0 0 0 0
6 7 1 0 0 0 0
6 8 1 0 0 0 0
6 9 1 0 0 0 0
6 34 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 13 1 0 0 0 0
8 10 1 0 0 0 0
8 35 1 0 0 0 0
9 11 1 0 0 0 0
9 36 1 0 0 0 0
10 16 1 0 0 0 0
10 37 1 0 0 0 0
10 38 1 0 0 0 0
11 14 1 0 0 0 0
11 15 1 0 0 0 0
11 17 1 0 0 0 0
12 39 1 0 0 0 0
12 40 1 0 0 0 0
12 41 1 0 0 0 0
13 42 1 0 0 0 0
13 43 1 0 0 0 0
13 44 1 0 0 0 0
14 18 1 0 0 0 0
14 45 1 0 0 0 0
14 46 1 0 0 0 0
15 20 1 0 0 0 0
15 47 1 0 0 0 0
15 48 1 0 0 0 0
16 21 1 0 0 0 0
16 49 1 0 0 0 0
16 50 1 0 0 0 0
17 51 1 0 0 0 0
17 52 1 0 0 0 0
17 53 1 0 0 0 0
18 19 1 0 0 0 0
18 23 2 0 0 0 0
19 24 2 0 0 0 0
20 22 1 0 0 0 0
20 54 1 0 0 0 0
20 55 1 0 0 0 0
21 22 2 0 0 0 0
21 25 1 0 0 0 0
22 56 1 0 0 0 0
23 26 1 0 0 0 0
24 27 1 0 0 0 0
24 28 1 0 0 0 0
25 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
26 27 2 0 0 0 0
26 29 1 0 0 0 0
28 60 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 63 1 0 0 0 0
30 64 1 0 0 0 0
31 32 1 0 0 0 0
31 33 1 0 0 0 0
31 65 1 0 0 0 0
32 66 1 0 0 0 0
32 67 1 0 0 0 0
32 68 1 0 0 0 0
33 69 1 0 0 0 0
33 70 1 0 0 0 0
33 71 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
131750947
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
89
149
92
112
190
244
62
197
79
211
201
137
155
70
233
97
133
10
152
192
255
204
93
171
214
86
84
39
32
232
63
186
127
56
160
220
136
187
6
15
81
147
104
138
212
128
256
210
41
161
144
14
213
177
205
174
107
44
91
35
168
57
202
162
31
122
117
50
222
94
240
69
243
78
22
45
21
11
154
185
131
87
111
17
132
189
165
61
167
151
40
140
193
110
181
58
200
159
172
150
52
208
173
83
195
242
234
24
203
236
64
198
153
43
248
34
82
252
48
55
141
76
143
116
219
115
36
25
28
169
126
148
53
19
247
124
90
170
230
100
96
259
245
183
98
8
113
134
163
16
54
223
221
29
47
68
71
67
166
46
157
80
60
237
176
216
77
156
229
38
158
4
251
175
142
194
258
179
49
249
146
239
238
75
73
102
66
59
218
105
12
74
23
121
120
26
191
235
231
215
3
51
85
109
206
103
65
180
196
207
2
139
30
5
188
209
99
226
18
114
125
217
7
95
42
228
106
250
254
260
123
241
130
20
199
37
108
164
9
253
224
246
118
178
119
72
182
145
257
129
184
135
88
33
101
13
225
27
227
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.09
12 0.09
13 0.09
14 0.14
16 0.14
18 -0.14
19 0.08
2 -0.53
20 0.14
21 -0.28
22 -0.29
23 0.08
24 0.09
25 0.14
26 0.09
27 0.08
28 0.42
29 0.42
3 -0.53
30 0.06
34 0.1
35 0.1
4 -0.57
5 -0.57
56 0.15
6 -0.19
60 0.06
61 0.45
62 0.45
7 -0.19
8 -0.19
9 0.38
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 acceptor
3 31 32 33 hydrophobe
3 7 12 13 hydrophobe
6 1 9 11 14 18 19 rings
6 18 19 23 24 26 27 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
33
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
29
> <PUBCHEM_CONFORMER_ID>
07DA5C2300000001
> <PUBCHEM_MMFF94_ENERGY>
109.5683
> <PUBCHEM_FEATURE_SELFOVERLAP>
45.698
> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17988923383428305728
10675989 125 18046068163867317595
10693767 8 16845018918711133244
10906281 52 18129402448191578842
11115154 58 17131834227624851457
11578080 2 18113332003436042526
11646440 116 12179837317269976732
11961588 58 18333449837258947606
12236239 1 16878220956939200392
12786520 15 12973895749499500859
12788726 201 17129598829747327114
12838862 33 18060414760414505512
13402501 40 18271817855720839362
1361 2 17775559828117507231
13911987 19 17559976440603535876
13947930 73 13110093483762766125
14790565 3 17836949814193026049
15238133 3 15285643170329214317
15324884 4 17697867417011837872
15840311 113 16226317140743574492
16067689 68 13324919192607301260
17492 54 17847062181573618126
17980427 23 17314522619969917382
18608769 82 18263936582718225771
20511986 3 17967813868883190894
20715895 44 18259990362101876244
20775438 99 17843370039124588847
21033648 29 17676775262967301461
21521239 73 17274816978346912468
21792938 703 15339125680375248164
22182313 1 18270133425107908995
22393880 68 17632007671377950406
23559900 14 18343021124697104608
27425 322 17386289904304511792
3298306 158 18130794494811632018
3472631 163 17821728364312466324
4015057 19 17917716785672979690
508706 21 18126569157162106922
57527295 17 17632579306019021161
59755656 215 18412261727269368592
> <PUBCHEM_SHAPE_MULTIPOLES>
649.78
15.28
3.39
2.29
6.18
2.34
-0.76
-10.62
-11.61
-0.11
-0.11
0.51
-0.25
2.6
> <PUBCHEM_SHAPE_SELFOVERLAP>
1377.557
> <PUBCHEM_SHAPE_VOLUME>
362.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$