70456
 OpenBabel05082101303D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -0.3126   -0.2776   -1.8474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4074   -0.2943    0.1970 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3792    2.1268    0.3264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6713    0.6300    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1162    2.4550    0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1771    0.3566    0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8501    1.8601   -0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710   -1.1407    0.5323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8239    0.3364   -0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5117    0.2976    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9538   -1.5940    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304   -1.9062   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8518   -0.1195    0.3725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7014   -2.7301    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    2.5205   -0.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    2.6553    1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2267    3.5458    0.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5507    2.1377    1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    0.2195    1.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3216    0.1178   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6264    0.7649   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6527    0.8667    1.2855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3690    2.2054   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8861    2.2103   -0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116   -1.5408    1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5564   -1.2906    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4835    1.3864    0.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378    0.0201    1.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0516   -1.6428    1.7765 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -1.6998    0.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880   -1.4575   -1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7506   -1.9823   -0.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -2.9330   -0.6204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6548    0.4534    0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0658   -1.1746    0.5513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9018    0.0609   -0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2240   -3.6844    0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7065   -2.6275   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -2.7956    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  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  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  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 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70456

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
221
276
46
139
162
174
284
144
132
166
216
265
281
279
4
11
278
142
6
71
165
131
52
77
124
59
172
187
31
160
34
55
253
81
101
272
115
252
233
226
37
70
171
98
83
210
238
277
73
30
65
62
259
188
270
243
186
91
219
5
104
68
202
15
212
264
16
87
94
163
200
54
191
23
28
114
245
35
235
67
86
203
225
189
130
230
135
148
234
14
155
207
170
158
19
248
41
75
80
76
209
74
140
184
90
72
9
154
7
20
78
137
224
183
185
2
231
261
280
195
208
136
177
27
263
108
246
175
254
49
196
105
260
271
38
178
121
69
56
176
85
25
150
126
113
89
182
64
239
143
146
116
227
102
211
251
42
128
194
33
204
79
32
51
205
106
122
61
147
88
110
95
129
125
197
29
92
8
267
242
164
17
82
3
167
255
274
22
12
134
273
223
96
43
217
63
45
26
215
247
232
256
236
39
138
151
44
84
282
213
120
100
157
190
192
220
13
48
103
153
111
156
161
214
228
193
117
109
66
181
198
283
258
218
24
57
250
199
93
240
229
47
21
50
112
241
99
18
10
268
58
269
119
133
266
123
179
257
159
141
118
168
152
275
127
36
173
249
40
149
53
206
60
222
180
244
262
97
107
169
237
145
201

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
10 0.3
11 0.3
2 -0.66
7 0.06
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0001133800000114

>  <PUBCHEM_MMFF94_ENERGY>
26.8951

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.397

>  <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18341898540488819689
12382932 28 18339640139626866250
12507560 14 18342741814710575113
16945 1 18341341088236280289
17834069 15 18410578400794790329
18511873 20 18410295839133292801
19766037 51 18198363796353854782
21501502 16 18193276522901569323
22445834 79 17980204411023220753
22713034 7 17910655889830128830
22721475 48 18408042914080172368
22802520 49 17767964238768793114
23526113 38 18050818088654324620
2748010 2 18192701246640194596
598444 67 18195251013983460566

>  <PUBCHEM_SHAPE_MULTIPOLES>
277.26
5.26
2.82
1.11
1.22
0.18
0.36
2.11
-1.23
0.13
0.02
-0.16
-0.02
0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
509.421

>  <PUBCHEM_SHAPE_VOLUME>
175.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
