11516
 OpenBabel01122615033D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -0.5469   -1.4411    0.0217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.2071   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7076    0.6222    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8652    0.5791    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2488    0.6645    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5659   -0.2114    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985   -0.3183   -0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -0.1836   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3816    0.4958    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -0.8745    0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9942   -0.8530   -0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6874    1.2494    0.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6827    1.2768   -0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.1907    0.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8582    1.2458   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451    1.3254   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    1.3030    0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0826   -0.9286   -0.9472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0880   -1.0139    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -0.8118   -0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5592   -0.8344    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3982    0.4574   -0.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2521   -0.1666   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4425    1.0883    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4392    1.1782   -0.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  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
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11516

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
3 0.06
4 0.06
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 8 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00002CFC00000001

>  <PUBCHEM_MMFF94_ENERGY>
-1.3268

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14261633932316901272
12932764 1 14852155299888919584
14325111 11 18410573985367728961
18342897 14 18411419501209323073
190213 19 17530965795638521112
20645477 70 18058732394620236263
20719005 15 18410573993757216480
21293036 1 18342175570111114229
23402539 116 18060693983577827653
366044 4 18411418414482441755
42788 4 18411418414709035172

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
8.43
0.96
0.61
1.16
0.16
0
-0.9
0.06
-0.1
0
0.01
-0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
319.341

>  <PUBCHEM_SHAPE_VOLUME>
117.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$