6112709
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
    0.7801   -0.4239   -0.4138 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2593   -1.7313    0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    0.7216   -0.1981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288    1.9408   -0.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4586    2.2743   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7150    0.9460    1.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9922    0.4368   -0.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300    1.1531   -0.5454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    0.4332    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2316   -1.5870    0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0581    0.6885    1.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2693   -2.6947   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9878   -0.6447   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -1.5127   -1.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8330    1.7554   -1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5696    2.8251   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3808    2.5592    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8371    3.1633   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0094    1.9795    1.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4775    0.3255    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7757    0.7400    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6191   -0.2315   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   -0.0036   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5616    1.3691   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    0.9327   -1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0721    0.7613    2.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5507   -0.1425    2.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5489    1.6122    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0394   -2.7117   -1.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -2.5850    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -3.6505    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -0.7703    0.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4469   -2.2929   -1.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335   -1.4607   -1.6950 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  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  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 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6112709

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.66
11 0.14
12 0.06
13 -0.15
14 -0.3
2 -0.57
25 0.15
3 0.28
32 0.15
33 0.15
34 0.15
5 0.14
8 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 14 hydrophobe
1 2 acceptor
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005D45C500000028

>  <PUBCHEM_MMFF94_ENERGY>
37.3879

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17761757486823882783
14251711 518 18192716648429906311
14787075 74 17125338552934110473
14817 1 16312663902086443537
15207287 21 17677877093270730201
15757776 16 18338227279948821623
15775835 57 18342747303425526273
16945 1 17822584900950061460
17990270 104 18113899333939509773
20201158 50 18040435512074762625
21501502 16 18190743024862850084
22445834 79 18342470218222026817
22713034 7 18336839636197656577
2334 1 18409163303190689303
23419403 2 15317909357312265631
2748010 2 18263357001859532692
2897 32 18122620819374800631
449060 23 17988092178554989565
5084963 1 18272092750496435580
66348 1 18337955713356342911

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
4.21
2.63
1.26
1.05
0.97
0.45
0.64
-0.22
-0.35
-0.27
0.27
-0.27
-0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
532.649

>  <PUBCHEM_SHAPE_VOLUME>
168.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
