238498
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -2.4719   -0.3072   -0.2840 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3832    0.8595   -1.3833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971   -1.5945    1.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8209   -0.8638    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1619   -0.1790    0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -0.1536   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3487   -0.8017   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    1.2411    1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3115   -0.9629    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8544    0.7262    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2458    2.0358    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630   -0.8932    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9948   -1.8908   -0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620   -0.1632   -0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214   -0.7580    1.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8189   -0.2047   -1.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1648   -1.7911   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9355    1.6199    1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    1.2775    1.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    1.9415    0.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9468    0.7909    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5460    0.4841    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741    2.8590    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524    1.9896    0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5300    2.2577   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
238498

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
10 0.28
2 -0.57
3 -0.57
4 0.06
6 0.45
7 0.12
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 7 anion
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0003A3A200000049

>  <PUBCHEM_MMFF94_ENERGY>
18.0562

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18130498682521924344
12897270 3 12103841246093976799
12932764 1 17989219152151161718
13839132 238 18129665188257310301
14390081 3 18131634469538349771
15775835 57 18342177704936869905
17834069 15 18191020106193206632
20281407 28 14418131803301999410
20653085 51 17560811978586916707
20871999 31 10879699967284135417
21028194 46 18270126712337216809
21061003 4 16660350477263736332
21947302 44 17345760663868198629
230 275 18265066738372493333
23402539 116 18200861972682206791
25610 171 18267324164567021065
305870 269 18191304866909836043
3248919 1 18114464556094135190
449060 23 9078814295686681577
528716 315 11455879287164875393

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
5
1.68
1.16
0.96
0.6
-0.18
2.08
1.33
-0.64
0.22
0.25
-0.09
0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.652

>  <PUBCHEM_SHAPE_VOLUME>
130.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
