112049
 OpenBabel05082101313D

 43 43  0  0  1  0  0  0  0  0999 V2000
   -0.5241   -1.3663   -1.4395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7743   -1.8513   -1.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8474   -1.2822    1.1541 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0933   -0.8863    1.9805 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176   -2.2027   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2012   -0.1578    1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743   -1.9459    2.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0372   -2.5650   -0.9188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    1.1026    0.5455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6239    1.3752   -0.7699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322    0.3439   -1.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275    2.6629   -1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8284   -1.1325   -1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693    0.1419   -0.3786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9960    0.2693    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0692    1.1597   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1285    1.4668    1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2015    2.3571    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2312    2.5107    1.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4135   -0.3589    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7746   -0.2455    2.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5284   -1.7850    2.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6662   -3.1278    0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728   -1.7307   -0.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9839    0.1282    1.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6894   -0.8559    0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2090   -2.8932    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.2946    2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1212   -2.1497    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7032   -3.1710   -0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3914   -3.1614   -1.7664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    1.8830    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.8288   -2.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6672   -0.4595   -1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -0.0895   -2.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    3.3548   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    2.4888   -2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390    3.1607   -1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6979   -0.5378    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.0640   -1.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9299    1.5863    1.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176    3.1792   -0.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3363    3.4443    1.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  7  1  0  0  0  0
  3 20  1  6  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  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 19  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112049

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.63
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
32 0.15
39 0.15
40 0.15
41 0.15
42 0.15
43 0.15
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 9 hydrophobe
6 14 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001B5B100000072

>  <PUBCHEM_MMFF94_ENERGY>
49.565

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

>  <PUBCHEM_SHAPE_FINGERPRINT>
11244481 83 17616016168173503907
12035759 4 18343012312009444525
12422481 6 17691097376951118034
12633257 1 17313391067290222328
128993 33 18270408187092738824
13965767 371 17836345069870324400
14123250 116 17975993268667851028
14251711 518 18118955893494702648
14251751 93 18263095314277417220
14251757 17 17483992322669941444
14386348 128 17917712353324680889
14787075 74 17609776757725230667
14817 1 17056356168285846998
15881359 60 15141802997688724984
16945 1 18341891857677975573
17357990 137 18408600366570497642
18981168 100 18057315098430300533
20600515 1 16835944824940427095
23557571 272 17773016769233582526
2637199 183 18191333553196781788
2748010 2 17330262875544271844
2803657 2 18191568934426287420
3797600 57 17969520370504900474
4340502 62 17749969846607067643
469060 322 15000229988181829476
568465 68 15937517153566132962
6992083 37 17977634577629872786

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
5.17
3.24
1.98
0.07
0.27
0.23
2.26
0.43
-0.05
-0.38
0.5
-0.68
-1.83

>  <PUBCHEM_SHAPE_SELFOVERLAP>
759.536

>  <PUBCHEM_SHAPE_VOLUME>
223.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
