166343
 OpenBabel05082101313D

 45 45  0  0  0  0  0  0  0  0999 V2000
    2.3382   -1.9542   -0.0777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969   -1.2865    2.1101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0685   -0.3199   -1.4864 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7358   -0.9903   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6492   -0.3030    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4931   -1.6778    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9745    0.8495    1.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -2.3990   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5884    1.9798    0.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0701   -1.4421   -1.7815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8015    2.5225   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1671   -0.4345   -1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8180    0.6526   -0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    0.3319    0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    1.9538   -1.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545    1.3125    1.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5964    2.9341   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2946    2.6136    0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4923   -1.0185    0.9073 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2984   -3.3244    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4561   -0.2666   -1.0292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -1.7520   -0.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5719    0.0252    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9606   -1.0504    1.5033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.9712    0.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -2.4271    1.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0891    0.5029    2.0523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698    1.2336    2.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -2.9315   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2643   -3.1543   -1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184    1.6658   -0.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1473    2.7908    1.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4926   -2.0133   -2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8511   -0.9052   -2.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5325    3.4486   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635    1.8255   -0.9448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6215    2.7524    0.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6061    0.2269   -0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183    2.2142   -2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    1.0811    1.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    3.9471   -1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701    3.3769    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1212   -3.9411   -0.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4804   -3.4834    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562   -3.6097    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  2  0  0  0  0
  3 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  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  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  2  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
166343

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.06
12 0.33
13 0.18
14 0.09
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 -0.57
20 0.28
3 -0.63
38 0.06
39 0.15
40 0.15
41 0.15
42 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
6 13 14 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000289C700000093

>  <PUBCHEM_MMFF94_ENERGY>
41.3589

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18113892814727384448
10498660 4 16988011625151796033
10759866 29 18411146856527253809
10928967 22 11674889896364763281
11595378 159 18200028594334178279
12596599 1 15502387750677941457
12633257 1 18189607263789983507
12788726 201 17399535424094762222
12892183 10 18187935023080150883
13533116 47 18259992557183956067
13583140 156 18113339717534760065
14178342 30 18044380649805355007
14251764 38 18341331077263755109
14790565 3 18190467254294208188
14957384 54 18342454841985873401
15848702 68 18338795606974684325
201361 129 18339361980322833230
20157964 124 18335688482469183199
20715895 44 18052255099482549113
20739085 24 18041555940510112916
21427221 339 18409444786746687595
21503847 285 18411423946769161942
21864079 5 18343308071936611445
22749437 52 18201443511238364561
23559900 14 17845388651993437799
445580 2 17682949999540107677
7097593 13 18335697221941379939

>  <PUBCHEM_SHAPE_MULTIPOLES>
394.87
8.93
3.75
1.56
9.5
0.02
0.03
-4.83
3.04
-1.32
-0.12
-0.36
0.21
-1.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
787.871

>  <PUBCHEM_SHAPE_VOLUME>
233.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
