80388
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -0.4988   -0.7427    0.7068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -2.5437   -0.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7617   -0.0772    0.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6096    1.2621    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2379    0.0929   -0.7604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6198    2.1941    0.6942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    1.4514   -1.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5673    1.9986   -0.8220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9305   -2.5303    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4765   -1.9790    0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9710   -1.6107   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0312   -0.2367    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0556    0.6703   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0887    2.0508    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4758   -0.6973    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2670    1.1069    2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5897    1.7518    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3314    0.0024   -0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8549   -0.6551   -1.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3737    2.0873    1.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    3.2280    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6807    2.1676   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248    1.3664   -2.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    2.9687   -1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407    1.3488   -1.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389   -3.4967   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688   -2.7247    1.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7303   -1.4795   -1.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546   -2.0921   -0.3882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890   -0.3575    1.2931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1173    0.3081    0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0507    0.2168   -0.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302    0.7692   -1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1915    2.6241   -0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    1.9889    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    2.6161   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  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  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
80388

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
4 9 11 12 13 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00013A040000007D

>  <PUBCHEM_MMFF94_ENERGY>
28.0754

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12400797 292 17908395010328992501
12423570 1 10888919505263304305
13027679 85 17406560676124491849
14250199 8 18197778808427177078
14251711 518 17332807149840650210
14251745 187 17907835642320357917
14614273 12 18336260257883701126
15775835 57 18120665621264741590
15881359 60 17822302322045300069
16945 1 17833833772427471083
21130352 189 16248005785138262051
21160774 45 18264772241034173484
25610 171 16227760730949473821
2748010 2 18262525771021539028
2803657 2 12492253160417373940
31174 14 17830197721897282849
5262128 65 17772188609402279014
66348 1 18120377549318523388
81228 2 18048890885499816570

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.93
3.21
1.13
2.38
0.85
0
-1.65
0.45
0.8
0.04
-0.7
-0.41
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
534.382

>  <PUBCHEM_SHAPE_VOLUME>
165.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
