5357002
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -0.9050   -1.9799   -0.1505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7290   -0.8693    1.8586 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158   -1.9782   -0.8316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5855   -0.5177   -0.4898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -2.6527    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8239    0.4291   -1.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.1497    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805    1.7786   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    1.1999    0.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    0.0608    0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1470   -0.9556    0.7128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8964    2.1640    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -0.4016   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8526    1.3325    0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5949    2.5399   -0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3711   -2.5053   -0.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -2.0611   -1.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403   -2.6921    1.0770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2093   -3.6873   -0.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313    0.1432   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0935   -0.8937    1.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4027    2.5314   -1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3691    1.5002    1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0205    3.2151    0.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7498    0.3217   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -0.5977   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4612   -1.3253   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    1.5490    1.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2476    2.9133    0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    2.3565   -0.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8821    3.3316   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  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  2  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  7 21  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5357002

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
10 -0.12
11 0.71
12 -0.15
13 0.14
14 -0.29
15 0.14
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.15
3 0.14
4 -0.14
5 0.28
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
6 4 6 7 8 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051BDCA00000040

>  <PUBCHEM_MMFF94_ENERGY>
38.367

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12011746 2 18336536179789458180
12654903 92 17766837234854713629
13296909 8 17621863714966433944
14251711 518 17397543104834622921
14251745 187 18267869367852653676
15775835 57 17845658165101074257
15852999 172 18040985289294915407
15881359 60 17830129758203025900
16945 1 18411140263736279414
192875 21 18266715021992677709
20511035 2 18263381238375899102
21947302 44 18336265660868215431
220403 375 18270675475976905138
2334 1 18338521811436220847
23402539 116 18126830815064053991
2748010 2 18265907873072859447
305870 269 18338511932942744769
353137 74 18341882018245452111
5084963 1 17846228807588725646
63268167 104 17905900179701308689
7364860 26 18127126373212108735
7832392 63 17981322283879040053

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
3.96
2.91
1.17
1.28
0.14
0.15
-1.68
-0.02
-0.11
-0.1
0.03
0.13
0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
607.451

>  <PUBCHEM_SHAPE_VOLUME>
170.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
