3023839
 OpenBabel05082101313D

 35 35  0  0  0  0  0  0  0  0999 V2000
   -1.0157    1.2556   -1.0868 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142   -1.6681   -0.3234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768   -0.9080    1.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9220    1.7557    0.5861 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312   -0.2932   -0.6783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5937    0.7559   -1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5464    0.1971    0.3832 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    1.1082    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -1.3615   -1.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -2.2470   -0.4374 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -0.8301    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1247   -0.1201    0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0880    0.0071   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0282    0.4292    0.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1221   -0.3711    0.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8964    2.2903   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9868   -1.2447   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9891   -0.5011   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1145    1.6636   -1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2381    0.3697   -1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1074    0.3182    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535    1.1836    0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078    1.8248   -0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8478    1.6133    0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793   -1.8490   -1.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -1.2569   -2.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675   -3.2164   -0.9325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -2.4498    0.5484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4191   -0.7893    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544   -0.6828    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607    0.1868    1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8114   -0.7122    0.0246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7245   -1.2480    1.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6968    0.2157    1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166    3.3260    0.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4 14  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  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
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3023839

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.08
10 0.28
11 0.66
13 -0.14
14 0.05
15 0.18
16 0.23
2 -0.43
3 -0.57
35 0.15
4 -0.57
7 0.06
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 3 acceptor
1 4 acceptor
4 5 6 7 8 hydrophobe
5 1 4 13 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
002E23DF00000095

>  <PUBCHEM_MMFF94_ENERGY>
25.0006

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18187936049055082277
11715629 250 18341332206317466620
12173636 292 18272932691575565469
13214271 11 18186801370604169813
14004511 7 18408035217794261350
14123255 52 18268990882234533461
14142880 1 18187077309131257093
14251751 93 18187919522268879436
14648413 74 17618226105167801325
14787075 74 17751091412448972139
14943859 89 18343864420187668970
15207287 21 12396297075912578499
15775835 57 18408603630297405668
16945 1 18343010099874465679
1741750 31 18272652324890249314
18186145 218 17561087986355024860
200 152 14779544612525748257
20300324 65 18270673285448567422
20645477 56 18272934942475895340
21524375 3 18260830375863101106
23236772 104 18259988150241139225
23402539 116 18339633533635011606
23557571 272 18127425655271240414
24859131 72 12324237265312985624
4175511 318 17489871556981968532

>  <PUBCHEM_SHAPE_MULTIPOLES>
316.4
8.05
2.03
1.25
9.02
0.08
0.07
2.07
1.48
-1.35
-0.23
-0.08
-0.19
-0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
615.909

>  <PUBCHEM_SHAPE_VOLUME>
192.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
