17121
 OpenBabel05082101303D

 30 29  0  0  1  0  0  0  0  0999 V2000
   -1.9788   -0.7894    0.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    1.2148   -0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6850   -1.4787   -0.4546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2617   -1.6467    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3972   -0.3042    0.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6564   -0.4500   -0.2065 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8325   -0.1594   -0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5329    1.0266    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1994    0.8195    0.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9400    0.1402   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1034    1.9758   -0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2686   -0.3485    0.4297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586   -1.3311   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2449   -2.4030   -0.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2883   -1.8441    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807   -2.5463   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -0.4039    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9791    0.6435   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6795   -0.3106   -1.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -1.0726   -0.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380   -0.0339   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0186    1.9638    0.1232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5684    0.9178    1.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5612    1.1034   -0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1350    0.7894    1.5510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114    2.8368    0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496    2.0803   -1.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2306   -0.4990    1.5115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5332   -1.2784   -0.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0348    0.4002    0.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  6  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  2  0  0  0  0
  9 25  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
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17121

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 -0.3
12 0.06
2 -0.57
25 0.15
26 0.15
27 0.15
6 0.42
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 8 hydrophobe
4 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000042E100000050

>  <PUBCHEM_MMFF94_ENERGY>
19.9266

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17967816041672237006
11132069 177 18342451565184178984
11806522 49 18340766039676354335
12932764 1 15625647307307823979
13214271 11 18412260674785908470
14251717 144 18341612641727507508
14325111 11 18409448046732503070
14993402 34 17418082218185474557
17846911 113 18412257350934557728
17862501 102 13045944624721656177
18186145 218 17895760564932068263
18785283 64 17972335163522989993
193761 8 17762618795006516174
20201158 50 18409450271388405850
20711983 171 15769223730100880890
21293036 1 18413951689198698758
23402539 116 18342729737547563926
23402655 69 18270105822138775813
23532345 42 18334295379286868908
23557571 272 17531530867247641621
25610 137 18341052930079226536
265663 24 13551193307450056075
449060 62 18272373070633209314
537710 114 18410300241538269308

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.54
1.69
0.71
1.5
0.22
0
1.1
0.59
0.37
-0.12
-0.02
0.03
0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.522

>  <PUBCHEM_SHAPE_VOLUME>
146.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
