5980396
 OpenBabel05082101313D

 38 37  0  0  0  0  0  0  0  0999 V2000
    2.1841    0.2557    0.0592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6596    1.4005    1.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981    1.0908   -1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6525    0.8864   -0.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1895    1.5553   -0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4577   -0.1528    0.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0186    0.8928   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3766    2.8426    0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -1.4587    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2032    1.2682    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136   -2.3467    1.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -2.1633   -0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3683    0.4519    0.7089 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2526   -0.6932    0.4025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   -1.3328   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -2.4969   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1675    0.1583   -1.9272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6167    1.8366   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885    0.6156   -1.1909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9586    1.8263   -0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997    0.2277    1.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -0.0362   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    2.6921    1.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8262    3.6014   -0.4988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4400    3.2675    0.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9608    1.3462    1.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6029    2.2183   -0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8279   -3.1537    1.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -1.8024    2.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475   -2.7917    2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4034   -2.5253   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5020   -1.5268   -1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918   -3.0230   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0154   -0.9465    1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4012   -1.0362   -1.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3598   -3.3713   -1.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7103   -2.7608   -0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441   -2.2644   -2.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5980396

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
229
51
91
46
2
194
22
118
251
45
272
169
270
146
47
40
190
75
212
132
105
143
271
227
226
95
148
5
264
62
228
268
141
21
180
186
39
140
135
156
59
253
133
83
41
147
126
122
85
233
206
14
178
121
38
177
134
244
104
252
238
240
256
115
82
187
8
52
53
200
57
54
210
263
261
10
185
249
31
94
167
234
58
250
258
188
32
267
111
9
215
183
260
239
19
129
76
15
257
224
273
107
243
138
97
81
49
152
17
166
90
101
216
199
78
11
174
246
108
202
42
231
162
93
265
92
66
222
86
213
64
196
145
117
16
24
158
181
3
28
218
176
198
217
48
33
164
236
87
96
221
197
13
71
223
125
128
56
109
160
165
74
102
189
12
155
44
137
173
61
69
84
241
161
168
242
232
262
72
103
211
70
25
201
191
43
266
136
170
175
139
99
37
130
220
119
245
88
225
230
172
159
208
120
20
179
184
34
214
60
23
163
144
6
131
259
142
205
269
100
153
219
154
27
18
79
171
157
35
98
207
30
55
247
203
149
204
182
65
123
209
106
195
127
73
235
89
114
192
255
116
237
1
68
4
26
150
67
151
124
193
63
248
29
80
50
110
112
113
77
36
254

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.43
10 0.42
11 0.14
12 0.14
13 0.71
14 -0.14
15 -0.29
16 0.14
2 -0.57
21 0.15
22 0.15
3 0.14
34 0.15
35 0.15
4 0.14
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 9 11 12 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005B40EC00000033

>  <PUBCHEM_MMFF94_ENERGY>
20.7758

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.396

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18410863178786110819
11370993 144 18130794434159889729
11552529 35 16987145256996950383
12596602 18 16271363144359702851
13255334 9 18408605859654607034
13911882 115 18339644542274319210
14251710 61 18412546483616391550
14251731 5 18335424625015426715
14251732 14 18041582294366066158
14251751 18 18261949644826275010
14251757 5 17532111534015843362
15880784 105 17774998024878350415
17834074 16 18411979122657886054
17870717 6 18113337484019767615
18915474 69 17822019738993199780
19107657 162 18410848854706077756
193927 3 18114188583207764539
20281475 54 18411425020052589189
20403669 9 18335137617952364971
20621476 21 18335719233702052306
20621476 51 18128813239040816103
20645477 70 17987496157707005276
20671657 53 16805877511136674205
20693207 138 18335138661739908636
221490 88 18271805679947309020
23559900 14 18408317766154574268
23590187 39 18412265008608097318
27216 239 11095883796148581021
3014063 24 18058442283297996607
316301 35 18337948996650354634
5104073 3 17986946363523027624
5352402 22 17918000477016566102
5365585 94 18261121767793308547
5486654 36 17986400984090844704
574716 61 15719689747738359974

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.37
3.02
1.3
7.84
0.56
-0.12
8.96
0.4
-1.38
-0.02
-0.06
0.37
2.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.062

>  <PUBCHEM_SHAPE_VOLUME>
196.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
