13576
 OpenBabel05082101303D

 31 30  0  0  0  0  0  0  0  0999 V2000
    1.9055   -0.2453   -1.6254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636    0.9879   -0.0876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867    0.9726    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889    1.4544    0.8041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888    0.5814   -0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    1.5075    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1007   -0.8398   -0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2238    0.1467   -0.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9493   -1.8633    0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -0.6950    0.4399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3995   -2.0070    0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4537   -0.0192   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7510    1.6492   -0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9087    0.3232    1.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740    1.9812    1.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892    0.7760    1.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2699    2.4520    1.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2874    1.2868   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1008    0.6784    0.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7172    2.1892   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.9102    0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0210   -1.0531   -1.2966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2755   -0.9360   -1.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -2.8737   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7152   -1.7311    1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632   -1.8110    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299   -0.8782   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761   -0.1287    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4342   -1.8293    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0317   -2.5795    1.4954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -2.6174   -0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13576

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
6 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 9 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 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>
3

>  <PUBCHEM_CONFORMER_ID>
0000350800000019

>  <PUBCHEM_MMFF94_ENERGY>
2.3908

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.47

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17275100596216910965
11987891 36 18411419539742735323
12932764 1 18335432248324167469
14251705 54 18410576171427779979
14251711 518 18055346100628035279
14350558 41 18260265231044254386
14390081 3 11963389669712150781
20201158 50 18272933816988833071
20645477 70 18129939091660164237
20711983 171 8286200560868008579
22959321 28 9943229489693770237
232386 152 18340486668927624630
23552423 10 18337394962605622605
3248919 1 17632298951891793033
81228 2 17343794685486069321

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.12
2.05
1.06
2.18
0.69
-0.23
2.54
-0.26
-0.12
0.55
-0.32
0.08
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
397.252

>  <PUBCHEM_SHAPE_VOLUME>
142.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
