72919
 OpenBabel05082101303D

 32 32  0  0  0  0  0  0  0  0999 V2000
   -1.5399   -1.0880    0.1982 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9207    2.0142    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    0.9348   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5584    1.4159    0.5702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -0.1166    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    0.6962   -0.6046 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -1.1765    0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4892    0.1651   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304   -1.8814   -0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5810    0.9757   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8346    0.4556   -0.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7752   -1.5595    0.4800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9423   -0.8355    0.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3417    2.5222    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    2.7728   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076    0.4961   -1.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.4196   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6318    0.7517    1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0897    2.2406    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5459    0.3628    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.6279    1.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4901   -0.1620   -0.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1691    1.3639   -1.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2811   -1.9141    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1126   -0.7230    0.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6823   -1.2384   -1.8266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001   -2.2298   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2562   -2.7561   -1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    1.9817   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7260    1.0553   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049   -2.5710    0.8714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9091   -1.2614    0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
72919

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.62
10 -0.15
11 -0.15
12 0.16
13 -0.15
29 0.15
30 0.15
31 0.15
32 0.15
6 0.14
8 0.17

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 9 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe
6 1 8 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00011CD700000056

>  <PUBCHEM_MMFF94_ENERGY>
18.06

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.471

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 17676490514444666024
10922523 26 18408316709286333036
12032990 46 18334859432909670201
12186901 62 17168134595108903741
124424 183 18272082799468797221
12616999 72 18261681471347163220
12932764 1 17844527918803593493
13296908 3 18334573564023134232
13675066 3 18201710747823326640
14251710 61 18408046216657120698
14252887 29 18273211981057415954
14350558 41 18410015438083022172
14866123 147 17406561303310796186
15536298 74 18409163341982421656
17804303 29 18334577936484438437
17834072 8 18260823757408227485
17834074 16 18334857225048605747
18186145 218 17676480657415626416
20281475 54 18338801216296730061
20374829 77 18260261919883023082
20645477 70 18410568526358865878
20871998 22 18341894048580820780
2215653 11 18340764849743365543
22485316 2 18410570729708886464
23402539 116 18202274815417771877
23559900 14 18410568526522915744
314173 41 18335986398179294930
7364860 26 18266740358506189392
9709674 26 18262238957347913938

>  <PUBCHEM_SHAPE_MULTIPOLES>
262.55
8.54
1.99
0.86
0.85
0.08
0.03
3.59
-0.09
1.18
0.03
0.31
0.09
0.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
514.3

>  <PUBCHEM_SHAPE_VOLUME>
157.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
