19603
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
   -1.2780    0.7503    1.0101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3306   -1.6322   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   -0.3215   -0.8788 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0456   -2.4142    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3066    0.4769   -1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9594   -1.6314    0.9933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0362    0.8008    0.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682   -0.3825    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547    1.5969    1.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0852   -0.1865   -0.8666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    1.2093   -0.9330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011    1.7340    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018   -2.2513   -0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -1.4560    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339   -0.5185   -1.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4638    0.3850   -0.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4187   -2.7146   -0.8067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3096   -3.3392    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -0.0934   -1.7967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0563    1.4042   -1.6704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006   -1.3732    1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8190   -2.2755    1.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9105    1.4140   -0.0894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -0.0913    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    0.9672    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6529    2.4253    0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694    2.0241    1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   -0.9308   -1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832    1.7636   -1.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7352    2.7337    0.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  2  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
19603

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
10 -0.15
11 -0.15
12 -0.01
28 0.15
29 0.15
30 0.15
6 0.18
8 -0.04

>  <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
5 1 8 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00004C93000000BB

>  <PUBCHEM_MMFF94_ENERGY>
17.7269

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.471

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17038963199814714518
14251711 518 17626680305597538400
14817 1 11515466336099893688
15276787 5 14563078170460204012
15775835 57 18341333292759731900
15852999 172 18040702658903527823
15881359 60 16549715671329682602
16945 1 18189058770691387511
17357990 137 16909764579445029585
21028194 46 18408040714830212870
21524375 3 18335983077716219319
21947302 44 18272086085070968092
220403 375 18334564742139345618
23419403 2 15978607337283058019
25610 171 18048036560411357682
2748010 2 18261971655874062815
305870 269 18262511486218742810
5084963 1 18041290884597158607
54338 74 17683804693436682078
549884 4 18057614161314113676
63268167 104 17903923253320317102
7364860 26 18125434207400092335
81228 2 17976836598186150138

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.95
2.29
1.19
1.58
0.87
0.01
-2.09
0.39
-0.15
-0.46
0.1
-0.19
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.477

>  <PUBCHEM_SHAPE_VOLUME>
145.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
