6436336
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.0583    0.9192   -0.4098 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4285   -0.8928    0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6701    1.1062   -0.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7608    0.1120   -1.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3092    1.8013    0.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -1.0128   -1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    2.7713    1.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8546   -1.8591    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8999   -1.9588    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3633   -1.2587    0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0427   -1.1212   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3298   -0.3918   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1973    1.7853   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4497    1.8665   -0.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8936    0.6014    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694   -0.3203   -1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6380    0.6474   -2.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1170    2.3460   -0.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5081    1.0796    0.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -1.6813   -1.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7801   -0.5296   -1.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    2.2519    2.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9577    3.5601    1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2156    3.2436    1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -2.4040    0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0745   -2.5542    1.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191   -0.8043    1.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8137   -1.6561   -1.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8704    1.4857   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    1.7731    0.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439    2.8013   -0.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  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  8  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 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6436336

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
74
58
37
73
14
63
80
28
65
2
57
67
10
84
26
76
56
18
48
16
72
36
31
70
82
13
42
23
39
17
71
79
3
41
75
6
78
86
55
62
27
33
61
9
68
60
11
38
51
34
35
83
85
15
46
8
59
66
64
22
44
25
30
20
54
4
43
77
81
19
40
21
53
47
7
69
29
50
52
24
45
5
32
49

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.15
11 -0.14
12 0.71
13 0.28
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.15
6 0.14
8 -0.29
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
006235F00000004A

>  <PUBCHEM_MMFF94_ENERGY>
30.1185

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17981041135272215203
13764800 53 18188220886943544051
1420 336 18411984624410908280
14251711 518 17617940227533425937
14817 1 10470571819279442427
15775835 57 18043530504036333077
17357990 137 17906728099088115555
17834069 17 17243613860462902237
19837323 101 18270968925407066835
19973954 147 18334861670624665238
20510252 161 18043253637380585770
20653085 51 18339931428229736815
20828058 34 18334012782980750806
22802520 49 18272375282135269354
23557571 272 18195261124547835966
353137 74 18337101285510584657
430814 3 17837774422259559009
526903 126 18338795722991763233
535629 181 18200856461959318311
58245506 38 18122347882550260355
63268167 104 17897999144799421607

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.89
2.84
1.14
3.56
1.32
0.08
1.13
-1.36
-0.8
1.02
-0.56
0.01
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.676

>  <PUBCHEM_SHAPE_VOLUME>
159.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
