5362594
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.5808    1.9290   -0.6442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    1.5998    1.2329 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4493   -0.7399    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    0.3924   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7829   -1.9366    0.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    0.9468   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561   -1.5940   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9171   -0.7869   -0.4599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901   -1.1279    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8944   -0.2621    0.5922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332    1.5203    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2497    0.0591   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8506   -0.3929    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3903   -1.0923    1.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    1.1942    0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    0.0350   -0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6507   -2.7531    0.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4454   -2.3213   -0.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165    1.8138   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    0.2941   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416   -1.7809   -1.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -1.7004   -0.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8031   -0.0683   -1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4840   -0.9970    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4944    0.6393    1.0706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0312   -1.0093    1.3838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6971   -0.8312   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1580    0.8296   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9343    0.4293    0.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2494    2.3096   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 30  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  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 11  1  0  0  0  0
  6 19  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  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 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>
5362594

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
11 0.66
2 -0.57
21 0.15
24 0.15
30 0.5
5 0.14
6 0.06
7 -0.29
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0051D3A200000079

>  <PUBCHEM_MMFF94_ENERGY>
18.7586

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18413389817424805379
10980938 120 18410859862786404751
11086676 242 18335416829280428538
11680611 10 17608362446405560866
14251717 144 18412258437556353215
15775835 57 18341334504014128463
16945 1 18334287678357733750
20201158 50 18333452023613761067
20511035 2 18123190374792770134
20606313 2 18410292502049230999
241688 4 17831023420923114562
2748010 2 18050557457206369718
528862 383 18260830427128531882
528886 8 18337110171702922586
53655031 270 18410012122352386834
53812653 166 18341893055757547320
63268167 104 18412831291408713115
66348 1 18122342651338232902

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.06
2.05
0.93
5.4
0.2
-0.08
-0.39
-0.35
-0.86
0.07
-0.19
0.17
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.232

>  <PUBCHEM_SHAPE_VOLUME>
145

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
