62902
 OpenBabel05082101303D

 26 25  0  0  1  0  0  0  0  0999 V2000
   -0.9734   -0.0398   -0.3669 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3548    1.8174    0.9478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8577    1.3935    0.0399 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7217    0.2368    0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833   -1.0964   -0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805    1.6156   -1.4544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6154    1.1100    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2348   -2.2291    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0292   -0.7853    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3051   -2.0226   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1205    2.3079    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    0.4712    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5731    0.1386    1.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5015   -1.0595   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3982   -1.4616    0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5482    2.5170   -1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    1.7637   -1.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7136    0.7966   -2.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2970   -2.0458    0.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959   -2.3395    1.5214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9654   -3.1779   -0.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7374   -1.0668    1.2653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9334   -0.1679    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262   -2.6027   -0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686   -1.7477   -1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4203   -2.6636   -0.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  7  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 11  1  1  0  0  0
  4  5  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62902

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
7 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 6 hydrophobe
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000F5B600000070

>  <PUBCHEM_MMFF94_ENERGY>
19.7808

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11470911853195224428
14128692 85 18411708702942754678
18185500 45 18269835483294825455
20871998 184 17906176144140162994
23552423 10 18335708285829667687
241688 4 18189329061599444994
4369600 1 17765448916414297301
66348 1 18195240023062429971

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.11
2.61
1
1.64
0.85
-0.22
1.79
-0.18
-0.74
0.1
-0.14
-0.39
-0.85

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.08

>  <PUBCHEM_SHAPE_VOLUME>
123.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
