109140
 OpenBabel05082101313D

 44 45  0  0  1  0  0  0  0  0999 V2000
    0.1918   -1.0712   -0.2025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.9610    1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250    0.9928    0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0151   -0.6475    0.5504 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3618   -0.0074   -0.4784 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2667   -0.4578    0.5132 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899    1.5191   -0.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1573    1.8472    0.4998 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7162    0.6942    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9853    2.1030   -0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7429   -0.4829   -0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0399    3.1153    1.3483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7350   -1.9894    0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8047   -0.1055   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   -1.4694   -0.2057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8359   -1.5408    0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9815   -0.7353   -1.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3193   -0.0182   -1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7534    0.2147   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1436   -0.4623   -1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6336   -1.2033    1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9205    1.7656   -1.6059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9304    2.0136    0.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.5892    0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5349    1.0716    1.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0613    0.3754    2.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    3.1749   -0.9950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764    1.6455   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0100    0.0022    0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371    3.9204    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    2.9314    2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241    3.4681    1.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2059   -2.5262   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7596   -2.3790    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2979   -2.2657    1.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5465   -0.4749   -2.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7753   -0.5361   -0.7773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    0.9766   -1.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5407   -2.4679   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7842   -1.4161   -2.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039    0.0324   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0601   -0.6541   -2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175    0.9277   -2.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483   -0.7205    1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  2  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  4 44  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  6  0  0  0
  6  9  1  0  0  0  0
  6 21  1  1  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  6  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  6  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109140

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
147
53
279
242
100
159
88
226
296
216
152
280
77
81
258
239
30
90
237
224
105
190
109
136
208
57
145
78
187
73
192
83
126
112
288
23
139
10
270
103
102
295
291
277
247
33
254
50
263
256
72
15
164
52
274
195
148
94
45
135
157
217
219
281
99
203
61
129
107
14
193
260
142
91
74
294
16
75
17
267
46
65
36
68
24
69
209
262
232
233
35
246
240
71
155
56
172
259
49
163
32
194
86
189
165
275
221
2
191
188
284
265
282
202
40
211
218
27
185
199
51
122
125
251
44
230
84
12
229
25
34
276
178
144
6
210
124
150
231
161
60
5
174
206
146
93
149
248
4
196
3
264
201
111
67
54
253
170
166
151
113
31
82
266
244
278
177
42
285
160
268
26
183
37
228
79
198
252
120
200
223
101
290
118
29
234
184
18
175
141
214
156
283
176
255
108
249
180
8
220
271
63
41
123
22
106
272
95
138
116
169
66
114
245
287
11
197
133
207
225
269
204
55
9
273
222
48
131
127
213
132
153
154
286
289
227
215
168
181
292
19
235
137
98
20
143
58
64
115
39
96
7
104
205
110
21
293
121
173
158
38
182
85
241
43
128
261
87
134
13
117
59
47
243
140
212
236
186
76
167
179
171
28
250
80
97
62
130
92
257
162
119
238
89
70

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
15 0.36
16 0.66
18 0.06
19 0.57
2 -0.57
3 -0.57
4 -0.73
44 0.37
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 donor
3 11 13 14 hydrophobe
5 4 15 17 18 19 rings
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001AA5400000035

>  <PUBCHEM_MMFF94_ENERGY>
54.6493

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201715159055517527
10165383 225 17748830696335869455
104564 63 18197775492707448361
10498660 4 16878767418418214071
10922049 32 10809337828760904144
11578080 2 13769936769741472868
116883 192 18128264385143127662
12035759 4 17898564272707340154
12507560 18 18260551095440709619
12788726 201 18199478679564282816
128993 33 17386553778230949973
13134695 92 18201991162069813044
13464514 151 18196933498829435600
13583140 156 13326297996835767186
13693222 15 10159711191393223119
14181834 199 16629392743593768184
14386348 128 17822281435951649189
15207287 21 11455889178600970621
16945 1 17967801773954345042
17834072 14 13039191402966214967
17980427 23 13254801264922694298
18186145 218 18114174259101396790
18511873 20 18411135840099312679
18981168 100 17461417385893019861
19049666 15 18119811562601671473
200 152 18342178860820934678
20233049 118 18410288107917976481
20600515 1 18190720077379946600
20626108 58 17274238660768462870
21069387 34 17131547357398693431
21285901 2 17702391649751931309
22079108 93 12540708053927768470
221357 26 18410849980419915933
22802520 49 17824829081296298984
23175994 123 18412833490252575078
23402539 116 18343298137529588718
23419403 2 14926522924417217204
23493267 7 15575260001026829301
23557571 272 17175455413925459771
24859131 72 12247689253044626470
25 1 18261107465620427043
3084891 72 18341329989951259547
3286 77 18267860765091435807
34934 24 18411978105183231438
3797600 57 12540692634747320813
549884 4 18268698567139720997
6438718 38 17702680842964376449
7164475 11 18197214742283444534
7226269 152 18334842914797954504
74978 22 18129092506161138951
7832392 63 18202272628783292445
81228 2 18267877094667812968
9882013 296 8935002572524407103
9981440 41 17191761188592713777

>  <PUBCHEM_SHAPE_MULTIPOLES>
368.42
7.41
2.52
1.4
0.11
1.53
-0.02
-1.76
-2.5
0.55
0.89
-0.4
0.04
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
752.114

>  <PUBCHEM_SHAPE_VOLUME>
213.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
