13055612
 OpenBabel05082101313D

 32 31  0  0  0  0  0  0  0  0999 V2000
    1.2318    2.3813   -1.0445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6598   -1.4480   -1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2459   -0.8656    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8558   -1.2478   -1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553   -1.0945    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -1.8916   -0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3362   -0.5466    1.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3148   -1.2271    0.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    0.2429    0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3518    1.0600    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9065    1.9127   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3392    2.7243    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1217   -0.9704   -2.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8953   -2.5182   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0761    0.2018    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849   -1.3205    0.9393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1100   -0.2081   -1.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2175   -1.7679   -2.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735   -2.1669    0.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2493   -0.6110   -0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3969   -2.9608    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873   -1.0359    2.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1610    0.5309    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4165   -0.7187    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7830   -1.7791    1.5590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1404    0.4625   -0.2749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2830    0.5168    1.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7942    0.9487    1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4727    2.0482   -1.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0985    3.7890   -0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8412    2.5494    0.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    2.9259   -0.9309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  2  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13055612

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
23
92
57
148
128
104
69
63
143
97
24
79
89
150
19
65
140
14
53
71
34
122
5
27
43
88
4
36
3
110
29
147
159
30
39
117
59
31
113
84
41
56
67
42
25
82
123
6
33
76
139
120
135
133
91
100
44
112
142
134
87
103
111
11
129
7
18
49
78
45
37
101
73
118
13
17
157
32
109
130
93
20
106
108
52
86
102
127
38
48
26
105
154
72
16
46
155
60
95
115
83
66
58
137
77
54
153
81
96
21
15
119
125
28
55
1
74
68
116
131
126
156
8
152
141
146
158
35
94
75
90
85
70
22
40
138
9
10
145
98
61
144
51
132
149
12
107
136
64
47
80
114
62
99
121
151
124
50

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.68
10 -0.29
11 -0.29
12 0.42
21 0.15
25 0.15
28 0.15
29 0.15
32 0.4
4 0.14
6 -0.29
8 -0.29
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00C7367C0000005C

>  <PUBCHEM_MMFF94_ENERGY>
8.6249

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
14251711 518 17982458401191092790
14817 1 12142940489510500927
20645476 183 16242106493117706061
220403 375 17472122982451239691
22959321 45 18341894121442167338
23419403 2 16478181277322890325
23590187 152 18123742063431560240
25610 171 18048060509233578059
2748010 2 17836383557288255335
2897 32 17619635021617852037
528862 383 17977673335356430515
54338 74 18337099112241432011
59345606 92 17983840461648218504

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.01
2.93
1.26
2.69
2.13
-0.07
-1.29
2.04
-0.42
-0.78
0.35
-0.2
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
442.138

>  <PUBCHEM_SHAPE_VOLUME>
152.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
