21158617
 OpenBabel05082101323D

 23 22  0  0  0  0  0  0  0  0999 V2000
    3.0317   -1.0533    0.1136 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1224   -0.6995   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.4994   -1.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6917   -0.3295    0.7010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    1.0732    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6909    0.7486    0.3966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9273    0.1119    0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9562    0.5089    0.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5303   -0.8597   -0.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5461   -1.0368   -1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7635   -1.5544   -0.3107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    1.2884   -1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    0.1713   -1.9139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1860   -1.2307    1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0556   -0.0120    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    1.4543    0.8883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.9296   -0.4185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3618    1.7800    0.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6431    0.5325    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6163    1.3515   -0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -0.8803   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1691   -1.1004    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7886   -1.6518   -0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21158617

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
18 0.15
19 0.06
20 0.15
4 0.14
5 0.06
6 -0.29
7 0.45
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 9 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0142DAD90000002A

>  <PUBCHEM_MMFF94_ENERGY>
5.9697

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18040155110612918734
10857977 72 16845573140821464305
12932741 1 15068914112809900909
12932764 1 18340779212003324037
14325111 11 18412826893203978785
15310529 11 12463300163194437145
177051 138 18412826901820436543
17834069 15 18042119851950444372
18342897 137 16950571012026417019
20651381 17 18413671313860112501
20651381 32 14345787245181993555
23402539 116 18343010091500770125
29004967 10 14908188551128330655
3248919 1 17458633344894218089
5084963 1 18187085057130445589
57812782 119 18408036321120808553

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.65
1.1
0.87
1.27
0.02
-0.09
0.8
0.47
-0.1
-0.01
-0.13
-0.03
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
326.216

>  <PUBCHEM_SHAPE_VOLUME>
113.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
