81263
 OpenBabel05082101303D

 31 30  0  0  1  0  0  0  0  0999 V2000
    1.5456    2.2110   -0.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3307   -0.7393   -0.2125 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2844   -0.9331    0.9028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -1.6793    0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5454    0.1129    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7677   -2.1049   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.9154   -0.6786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2228    1.5252    0.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1577    0.4510   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1266    0.5057    0.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7538    1.5662   -0.8681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8704   -0.2043   -1.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0035    0.0319    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7399   -1.4992    1.7258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6401   -1.8158    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287   -2.6910    0.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006   -0.4054    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2187    0.1882   -0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -1.9884   -1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1302   -2.7537    0.0509 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9567   -2.6185   -1.2774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.8630   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -1.4954   -0.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5973    1.5271    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483    2.0654    0.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6429    0.2134    1.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5337    1.5127    1.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -0.1651    0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3525    3.1069   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0661    1.5247   -1.7060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1009    2.5464   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  6  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  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 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81263

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
29 0.4
30 0.15
31 0.15
7 0.14
8 0.28
9 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
00013D6F0000002C

>  <PUBCHEM_MMFF94_ENERGY>
12.1851

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.609

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17313399915386691739
12524768 44 18408322198470711199
12696612 119 18260267481543956948
14251711 518 18265601092301834381
15775835 57 18338801216207306072
16945 1 18409444791036510022
17844478 74 18115322093770178097
19973954 147 18264486355041367826
20653085 51 18271815639227596698
20671657 1 18342466936640042302
20711985 344 12390973188739463939
21028194 46 18339071700462621344
21130352 189 18196650683843566310
21524375 3 18267294529387617690
21947302 44 18413105043960424322
22802520 49 18410867567773156322
230 275 17968090898046367758
2748010 2 18119801413588910044
305870 269 17969486148311279722
5084963 1 18340753940241596699
63268167 104 18268710515379971032
66348 1 17972589996505937556

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.29
2.3
1.01
1.03
0.3
-0.04
1.16
-0.36
-1.07
0.32
0.24
-0.02
0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
402.4

>  <PUBCHEM_SHAPE_VOLUME>
141.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
