161936
 OpenBabel05082101313D

 38 38  0  0  1  0  0  0  0  0999 V2000
    0.8788    0.3800    0.7843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    2.4314    0.2252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072   -1.0288   -0.1190 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1727    0.0474   -0.4136 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2660   -2.3605    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9242   -0.5996    0.9487 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2096   -0.4888   -1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7556   -2.8608   -0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8270   -1.8147   -0.9772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081    0.7065    0.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2244   -0.4748    2.3006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    1.2730   -0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4083    0.5712   -0.7724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    1.2847    0.6385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9272    2.2694   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1846    0.6644    1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4454   -1.2432   -1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -3.1250    0.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2834   -2.2777    1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6901   -1.3820    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146    0.2276   -1.6221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182   -0.6506   -2.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -3.1183   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244   -3.7806   -0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4393   -1.6836   -0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977   -2.1819   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    1.6107    0.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3775    0.8815    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -1.3445    2.6384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0101   -0.3543    3.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230    0.4293    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9455    1.5045   -0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636   -0.2162   -0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8172    0.3319   -1.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3647    3.1535   -1.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7444    0.3249    0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0103   -0.1728    1.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    1.4109    1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  6  0  0  0
  4  7  1  0  0  0  0
  4 12  1  6  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  1  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 15  3  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
161936

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
12 -0.2
14 0.66
15 -0.18
16 0.06
2 -0.57
35 0.18
4 0.48

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
6 3 4 5 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0002789000000053

>  <PUBCHEM_MMFF94_ENERGY>
61.6473

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 17846219882593995766
12423570 1 16959901274415535596
12524768 44 18333740112924406109
12716301 132 17534065164013880872
13024252 1 16011240644942504848
13132413 78 17265863496211186912
13898156 1 16968877034504440524
14251745 187 17972049045480274133
14817 1 16951418791510824611
15076042 46 17552640666067815906
15207287 21 18187914076054889993
15852999 172 18129944610229149319
15881359 60 18049172351939437563
161256 15 18192992621563735765
16945 1 18200611249032758723
20511035 2 17752204147975428685
21061003 4 17912945893399380902
21339142 36 17621322333943342166
22112679 90 16466732307440041079
22344851 262 18339636866925116071
22802520 49 17899439505369164959
23419403 2 17102244041274124174
23493267 7 17169296834396414486
2748010 2 18263663868894192567
68419 9 16823077403141475900
81228 2 17546693386003056266

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
3.69
2.73
1.63
0.98
0.49
0.46
-1.02
0.39
-1.19
-0.6
0.18
-0.04
1.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
639.645

>  <PUBCHEM_SHAPE_VOLUME>
183.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
