10402
 OpenBabel05082101303D

 30 29  0  0  1  0  0  0  0  0999 V2000
   -2.8778    1.4478   -0.7645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    1.0326    1.1780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9451   -1.4956   -0.3651 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4903   -1.5765    1.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616   -1.1359    1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0058   -0.0369   -0.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0825   -2.3574   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1567    0.2981    0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9086    0.8528   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9912    0.7767   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0339    2.2500   -0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449   -0.0555   -0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9656   -1.9022   -0.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662   -1.0550    1.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5565   -2.6285    1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6398   -1.8265    0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -1.2180    2.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987   -0.1028   -1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    0.4530   -1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5341   -2.4073   -2.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052   -3.3814   -0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -1.9594   -1.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5878    1.0203    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    2.8203    0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    2.4239   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0296    2.6531   -0.1271 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -0.0554   -1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220   -1.0929   -0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9540    0.3666   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4513    2.0262   -0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 30  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10402

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 -0.28
11 0.14
12 0.14
2 -0.57
23 0.15
30 0.5
5 0.14
6 0.06
8 -0.29
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 1 2 9 anion
3 10 11 12 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000028A200000086

>  <PUBCHEM_MMFF94_ENERGY>
26.1519

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.551

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 16968294301915803539
10702982 57 18334853930797977738
12423570 1 10888981743275863547
12897270 3 17551512571390422164
13024252 1 17244134148379740786
14817 1 10691553697295791218
15775835 57 18187642487992901940
16945 1 18188766274849733435
17834069 17 17821733810109061609
18342897 96 18117558650634387404
19837323 101 18200595911720401499
20653085 51 18338243755459167080
21028194 46 18409172107915824493
21524375 3 18335415759838969789
22802520 49 18192727836998709668
23419403 2 17112478372630082882
3060560 45 18269824320806725109
353137 74 17901933468007467333
430814 3 18186796967803690472
5084963 1 18408885148234130961
535629 181 17905037410886786390
53812653 217 18266734881868745734

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.5
2.35
1.35
1.24
0.16
-0.16
-1.99
0.81
-0.59
0.43
-0.09
0.49
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.692

>  <PUBCHEM_SHAPE_VOLUME>
145.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
