53427622
 OpenBabel05082101323D

 41 40  0  0  0  0  0  0  0  0999 V2000
    4.0666    2.4264   -0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -0.1857   -1.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8349   -0.4915   -1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    0.3590   -0.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4291   -1.4926   -0.2286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2494   -0.6374    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3347   -1.8679    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4037    1.6989    0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7531   -0.9308    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9624   -1.8098   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1233   -1.5121    0.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6235    0.3203    0.8050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0759    2.1932    1.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231    1.2562   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6987    0.6738   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4966    0.5281   -2.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8605   -1.1058   -1.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -0.8805   -2.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    0.4443   -1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8993   -0.3779    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0583    0.4829   -0.3221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7145   -1.1034    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9851   -2.4274   -0.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0372   -0.0446    1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.0026   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5775   -2.4901   -0.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -2.4783    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083   -1.5904    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -1.4912   -0.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3297    1.6050    0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    2.4457   -0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851   -2.3269   -1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5009   -1.0009    1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    0.8699    1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6833    0.0455    0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9355    1.4817    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6481    3.1530    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1505    2.3338    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8645    0.0420   -2.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6261    0.0957   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8199    1.4850   -2.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  3  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53427622

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 -0.29
11 -0.29
12 0.06
14 0.45
15 0.06
32 0.15
33 0.15
5 0.14
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
3 2 4 8 hydrophobe
3 3 5 10 hydrophobe
5 6 7 9 11 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
032F3DA60000000E

>  <PUBCHEM_MMFF94_ENERGY>
2.9785

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.386

>  <PUBCHEM_SHAPE_FINGERPRINT>
10753850 27 8430300326523594905
12390115 104 18187375362433699659
13075007 39 15575009384921051373
13398642 44 16807877574190368812
13887833 79 16558754489959648341
14123260 362 18341894095487903131
14187579 7 17845649390710307705
1420 369 10015588319662994590
14251764 75 17025741418462996732
14848178 5 9223225222262217649
15163728 17 18202292381058663183
15183329 4 15123515778862476563
1768 23 18270699588087335929
17834072 32 18334574693821261070
20621476 78 10087635962494124633
20621476 91 15864650452477885185
20645477 56 17385997356169441003
23402655 69 18339357565471038218
23590187 138 18335417958967525447
23596394 208 15554449574217421142
312425 54 12757417333049025140
312425 83 17631459028382741572
32948 21 17418090988377194130
3459 110 16661226865293175073
4259306 186 12247680491137470490
5104073 3 17822283639301605674
57483677 103 18341887447200126177
59682541 52 14979111342146289213
633830 44 18410852131545117854
76465 3 8862936178473308731

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
14.16
2.44
1.46
1.15
0.73
0.3
9.8
0.84
0.46
-0.58
0.25
0.29
-2.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
551.947

>  <PUBCHEM_SHAPE_VOLUME>
192.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
