637523
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.5616    0.6635    0.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    1.0681   -1.7052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2305    0.4165    1.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6428   -0.1214    0.8304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7143    1.3081   -0.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7523   -0.9899   -0.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963    1.7915    0.2230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1860   -1.4386   -0.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5875    0.6053   -0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -0.1182    0.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940    0.6847    0.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -1.4511   -0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -2.4185    0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5560   -0.4355    1.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2320    0.9841    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -0.7058    1.7048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372    0.7244    0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3783    2.1703   -0.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7002    0.7534   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -0.4408   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1045   -1.8684   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197    2.4938   -0.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2573    2.3293    1.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2429   -2.0625   -1.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5594   -2.0253    0.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8485   -0.5786   -0.8048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7669    0.1868    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9435    1.6457    0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4759    0.8855    1.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -1.9114   -0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965   -3.2261    0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5225   -1.9666    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330   -2.8600   -0.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637523

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
176
67
181
148
243
31
84
72
182
53
163
168
166
183
71
205
83
161
46
32
130
15
89
167
231
5
156
118
73
232
113
248
189
25
86
200
28
184
209
245
78
246
235
61
227
111
108
23
204
58
125
185
206
180
100
66
144
194
178
208
188
24
65
198
128
7
6
177
90
115
211
121
2
224
193
3
136
79
215
147
249
13
186
11
149
14
45
93
172
104
80
40
8
134
202
238
30
131
239
158
162
34
153
175
146
36
192
110
233
119
196
64
4
179
12
41
203
157
174
112
97
219
120
69
229
91
59
242
117
107
17
22
44
109
164
43
114
42
201
187
220
212
103
56
51
124
99
81
127
26
126
98
47
169
170
197
88
138
155
57
143
222
226
150
21
39
240
55
10
116
123
199
171
60
160
19
82
52
37
191
141
210
213
102
137
247
38
133
94
92
132
151
159
33
207
122
218
95
165
35
139
154
54
68
20
101
230
76
105
225
75
16
228
62
74
106
135
140
223
9
70
217
173
142
49
48
63
145
77
244
152
237
85
195
234
190
27
221
216
18
29
96
241
236
214
50
87
129

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 -0.12
11 0.14
12 -0.29
13 0.14
2 -0.57
30 0.15
7 0.28
9 0.71

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0009BA5300000043

>  <PUBCHEM_MMFF94_ENERGY>
17.1304

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18200863054723691599
11159736 12 18342453738401116683
11769659 78 18336548201128554408
122479 349 9367340449087692245
12410352 35 18343295964287141231
14123255 52 9439407925887598731
1420 369 18413673508826271275
14251710 61 18338241444714345554
14252887 29 17203060667495353773
15342816 4 18200603600065348045
15477762 27 18259989288096275340
1741750 31 9294989250848149996
177051 138 18410858724487968626
17834072 14 18333724715313675601
1798214 20 18411696617179298135
18186145 218 16153437163911648505
20281475 54 18412831278555706521
20621476 51 18198047097902748855
20645477 70 17604159210841616745
20671657 53 17022620875007381605
21501925 9 18409729581765097832
22485316 2 18342739611387265969
23500284 214 10663807585914445623
23503958 25 13470414335493607722
23590187 138 9007051370823136771
251288 83 17917993901484750776
581208 293 18408044022176518512
76465 3 18339638953857482042
9882013 296 17346317132684380233

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.51
2.06
1.06
6.56
0.77
-0.18
6.29
0.25
-0.97
-0.04
0.07
-0.19
-0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.016

>  <PUBCHEM_SHAPE_VOLUME>
160.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
