8615
 OpenBabel05082101303D

 33 34  0  0  0  0  0  0  0  0999 V2000
   -0.5413    1.0014    0.2464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2019    0.9136   -1.9570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9954   -2.0364   -0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8665    1.1865    0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833    0.4487    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6731    0.2438    0.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    1.0699    0.6402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2455   -0.8367   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163    0.2942   -0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9706   -1.0635   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409    0.7582   -0.7539 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5237    0.3882    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -1.5184   -0.3888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6929    1.2389    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -0.9059    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2015   -1.4764    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9238    0.8257    0.6031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781   -0.5318    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    1.7782   -0.8114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    1.9021    0.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.3379    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260   -0.4563   -0.6194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2565    2.0781    1.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4015   -1.3514   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109    0.8652    1.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -2.5239   -0.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5070    2.2998   -0.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5493   -1.4362    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4131   -2.5311    0.6382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6843    1.5612    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1365   -0.8532    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1276   -1.7751   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2049   -3.0163   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  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  2  0  0  0  0
  5  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 12 15  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8615

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.43
10 0.1
11 0.63
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
32 0.4
33 0.4
4 0.14
5 -0.14
6 0.28
7 -0.15
8 -0.15
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 cation
1 3 donor
6 5 7 8 12 13 15 rings
6 9 10 14 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
000021A700000098

>  <PUBCHEM_MMFF94_ENERGY>
74.365

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 10519985950838349596
11128504 68 16153717530828696182
11287383 113 18335421279352012704
12107183 9 17551805724161606714
12236239 1 14851603267642215884
12596602 18 16486972933612674866
128620 24 15357695284088806744
13167823 11 18407758136257864898
13288520 33 18187083953397593085
13533116 47 17274826805168911934
13551218 46 18410857642257021411
13668630 136 14706926216482193504
13675066 3 18059852865825358328
14251764 18 17988928890293426779
14341114 176 18343869913677836928
14386348 63 18411983550927417194
14420673 8 18338524031861031410
14528608 73 8574709096508531856
14617045 38 18409175389582581686
15196674 1 18413108372512826798
17844677 252 18410299103245640664
1813 80 17385446530929217853
19141452 34 18411982489870204071
20645477 70 18271810082278497878
23402539 116 16153703206764701724
23557571 272 17968094179754959684
23559900 14 18342171193613624344
239999 70 18343306951403977246
26918003 58 18201998815986091952
3004659 81 18334862701933611958
314173 85 17821445768306996029
3268164 11 16443336555584933380
351380 3 17312820480979510392
42 15 18413392037774957484
4214541 1 18412263917449326153
4325135 7 18113903797196416836
5104073 3 18413387644292329490
5924683 9 17774432919067800239
59755656 520 13038904412983081869
77779 3 18411982476821680864

>  <PUBCHEM_SHAPE_MULTIPOLES>
353.71
13.97
1.63
0.95
6.3
0.5
0.28
2.25
-3.42
-0.32
0.05
-0.3
-0.16
0.66

>  <PUBCHEM_SHAPE_SELFOVERLAP>
752.434

>  <PUBCHEM_SHAPE_VOLUME>
196.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
