109413
 OpenBabel05082101313D

 38 37  0  0  1  0  0  0  0  0999 V2000
    1.3392   -0.0538    0.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2834   -1.5314   -0.6892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6754    0.6295   -1.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814   -0.5007   -0.3425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    0.7247   -1.4139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6002   -0.6520   -0.1060 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5791    1.0283   -0.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1955    0.5904    0.5831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383   -0.9997   -1.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0892    1.1085   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0877    2.3218    0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176    0.9289    1.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7446   -1.2820    0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4316   -2.3125    1.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    0.4364   -2.2961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0890    1.5897   -0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7022   -1.4530   -0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6916   -0.3665    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -0.1570   -1.9499 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0642    1.5552   -2.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7344   -1.5044    0.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2582    0.4020    0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597    1.4617   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -1.8698   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3302   -0.1647   -2.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -1.2414   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    0.3556   -1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    2.0761   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    1.0075    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2490    3.1854   -0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304    2.2862    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209    2.5002    1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5048    0.0604    2.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4968    1.2822    1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0739    1.7261    2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -2.3842    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -2.0557    2.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8016   -3.2864    1.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109413

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 12 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 7 10 11 hydrophobe
5 3 4 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0001AB6500000042

>  <PUBCHEM_MMFF94_ENERGY>
37.1934

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.399

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17677043663514969716
107287 299 17603873320580509812
11086676 242 18120103775017753704
12202030 40 16733273373899134347
12932764 1 18411705391707722341
14787075 74 16974195368206148919
14817 1 16035014371057137922
15375358 24 17095510829712760285
15375462 189 18189338961594339018
15775835 57 18341342145019716233
15852999 172 17533478269913014715
16945 1 17967537873909911364
17357990 137 17772775804572764553
201361 129 18410586088549126616
20201158 50 17458332053112470519
20279233 1 16877937257011044463
20559304 39 17988922284180155211
20645477 70 18262784216832385183
20653091 64 18343858926845265720
22445834 79 18411140234040688987
23526113 38 16660915574616708411
23557571 272 15984526902234644451
23598294 1 17632301220040648727
25610 171 16559027186582349363
2748010 2 17678158435008340414
4175511 71 18128273189362094368
568465 68 17895774983316622936
63268167 104 18408037420621834897
74978 22 18272934912437530629
81228 2 17037232027689431986

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.08
2.1
1.58
2.87
0.46
0.2
0.12
-0.09
-1.51
0.69
0.86
-0.02
-0.98

>  <PUBCHEM_SHAPE_SELFOVERLAP>
521.223

>  <PUBCHEM_SHAPE_VOLUME>
171.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
