6436374
 OpenBabel05082101313D

 44 44  0  0  0  0  0  0  0  0999 V2000
   -1.8897   -1.5679   -0.7367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7781   -2.9962    0.6931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1195    1.1697    0.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768    1.5750   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4710    0.8184    0.3188 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2503    1.9312    0.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8476   -0.4183   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127    1.9816    0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.7246   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0691   -1.6907    0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -2.0405   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5638   -1.4645   -0.5403 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4886    2.9561    0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1369    3.4530   -1.3534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -2.2804   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242   -0.6343   -1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -1.7730    0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5411   -0.1009   -0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9125   -1.2395    1.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7853   -0.4034    0.7386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7393    0.3156    1.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2445    1.9758    1.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9217    0.7611   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    2.4287   -0.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4536    1.4498    1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8473   -0.5426   -0.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9654    2.7367   -0.5159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6307    2.4447    1.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3672    1.6819   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6626   -2.5175   -0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -1.9019    1.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0351   -1.3661   -2.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170   -2.9968   -1.7031 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    4.0071    1.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3596    2.7265    0.1024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    2.3479    1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1634    4.5348   -1.1874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    3.2227   -1.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9872    3.1785   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2435   -0.3929   -2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1949   -2.4463    1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    0.5483   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1093   -1.4819    2.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6557    0.0109    1.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  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 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  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
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 19  2  0  0  0  0
 17 41  1  0  0  0  0
 18 20  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436374

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
186
182
263
67
16
63
262
28
278
230
248
71
138
240
68
164
9
293
168
203
244
122
48
26
78
216
189
51
79
102
178
273
42
162
57
35
15
270
255
229
166
25
246
199
7
205
179
114
283
290
13
169
147
125
277
215
209
266
175
226
3
10
14
221
34
124
195
100
99
183
247
135
111
58
163
157
65
107
287
257
36
212
19
271
242
151
31
174
275
134
155
227
198
279
127
281
269
234
224
94
80
74
170
241
75
110
73
260
268
91
153
44
211
207
90
294
185
158
5
285
93
292
150
145
95
96
225
291
202
104
29
70
98
66
249
88
140
76
77
84
237
106
59
193
27
2
97
228
112
264
20
30
288
192
89
116
37
284
144
136
289
261
204
53
17
54
231
108
6
159
276
219
60
188
142
152
171
21
235
208
56
156
18
39
197
274
11
81
72
251
173
146
137
232
129
126
181
50
160
40
22
64
61
196
120
233
141
132
121
254
45
154
256
206
143
82
243
131
180
86
117
55
43
92
252
62
265
258
239
103
46
167
69
172
210
123
238
8
176
177
47
38
41
118
128
286
250
83
280
24
259
222
85
87
200
149
32
223
133
191
148
119
49
115
161
33
201
213
101
12
130
218
139
190
109
220
187
272
4
267
253
236
52
245
165
194
105
113
184
282
214
217

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.42
11 0.2
12 -0.14
13 0.14
14 0.14
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
25 0.15
26 0.15
3 0.14
4 0.14
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 8 hydrophobe
3 9 13 14 hydrophobe
4 3 4 5 6 hydrophobe
6 12 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
00623616000000BA

>  <PUBCHEM_MMFF94_ENERGY>
37.8979

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18269560450895626991
10616163 171 17907017627049397601
10708813 3 18410858805913453864
10759866 29 18114190683599837574
11132069 177 18270399386810114259
11578080 2 17532905359830025932
12422481 6 18125696089553748464
12553582 1 18267314135776595945
13122387 1 18267869380421440753
13140716 1 18412267246560618745
13544592 271 18342177713859249987
13941206 138 17176031562793410044
14117953 113 17978787904955079789
14178342 30 17911801262997957040
14251740 79 17257121648863986724
14251757 17 17624459567314607100
17093844 170 17908419156445732801
17492 54 18262820513548054604
18785283 64 18263103084211196769
20600515 1 18271520901750468248
20691752 17 17895745322409346923
20715895 44 17249478488414973221
20905425 154 17838624709445607719
23402539 116 18270954653304679902
23419403 2 16331240314135472112
23558518 356 18264771141807076897
23559900 14 18129668487203787006
3680242 22 18265338300664918467
3797600 57 16884474957149719515
44154327 71 18266745670910703499
5939293 188 18413107242899394292
7064713 232 18202274767339727640
81228 2 17471030080889603929
9925002 15 17054962081994594239

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
6.84
4.11
1.19
4.06
1.99
0.08
0.63
-1.03
-0.62
0.4
-0.79
-0.04
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
801.135

>  <PUBCHEM_SHAPE_VOLUME>
235.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
