87632
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.8230   -1.3877    0.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8398   -1.0032    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1183    0.1521   -0.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -1.4805    0.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272    1.3761   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9590   -2.0489   -0.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7654    1.1033   -0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2122    1.7233    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6156    1.4455    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0975    0.2093   -0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5468   -0.0892   -0.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -1.8387    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0871   -0.6893    1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0173   -0.1879   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    0.4560   -0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790   -0.7772    1.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3342   -2.3215    1.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    2.1616   -0.8201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    1.7605    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0784   -1.3729   -1.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5581   -2.9385   -0.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0844   -2.3755   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4909    0.5033   -1.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0249    2.4409    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2880    2.2961    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.6423   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7748   -0.0886   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1909    0.6323    0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7651   -1.5638    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  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 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  3  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  3  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
87632

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
155
53
99
60
41
136
93
76
4
30
156
163
18
95
27
140
5
126
36
151
39
48
8
86
160
6
94
57
148
67
32
100
43
21
46
22
66
159
69
98
68
96
145
162
111
28
71
152
14
35
143
80
102
158
58
138
81
49
15
144
51
130
107
45
2
147
123
55
109
128
115
110
106
161
59
164
97
63
154
29
134
157
121
13
105
149
73
113
75
25
11
146
64
56
47
125
24
54
88
62
26
141
10
87
85
17
124
122
150
7
118
117
119
3
42
153
20
31
33
38
116
133
78
34
120
19
90
70
139
104
89
79
114
92
101
84
135
103
16
23
127
137
72
77
44
74
65
131
132
91
83
40
9
82
37
52
112
129
61
142
12
108

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
10 -0.29
11 0.42
23 0.15
24 0.15
25 0.15
26 0.15
29 0.4
5 0.14
7 -0.29
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000156500000009B

>  <PUBCHEM_MMFF94_ENERGY>
18.1132

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.316

>  <PUBCHEM_SHAPE_FINGERPRINT>
11987891 36 18409449184846056523
14251705 54 18411421691706018879
14251717 144 18411695526046510959
14252887 29 17846228777297153349
14350558 41 18333736840164685845
15757776 16 18187361013168905602
17990270 104 18266742372544579742
19107657 46 18410855477666896127
20201158 50 18334575724539487707
20645477 70 18411695517688451333
20724930 14 18342739585253588782
23552423 10 18261961734431082549
53428517 54 18410012152359031715
581208 293 18337387240048657160
58554843 112 18409440406096304234
8199 65 18410011056699590875

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.85
2.19
0.78
4.09
0.35
-0.01
1.72
0.1
-0.3
-0.04
-0.22
0.15
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
404.543

>  <PUBCHEM_SHAPE_VOLUME>
139.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
