81257
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.7617   -0.2984    0.8634 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    1.4929   -0.2938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1817   -1.3048    0.4421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7784   -0.1209   -0.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0559   -1.9700   -0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    0.5949    0.4429 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550   -0.9712   -0.6680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    1.8149   -0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817    0.7625    0.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9698   -2.0505    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548   -0.9951    1.4399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -0.4646   -1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0143    0.6332   -0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389   -2.8238    0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4541   -2.3704   -1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    0.9095    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7145   -0.1079    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8521   -1.5013   -1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7218   -0.1691   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8567    1.5360   -1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6550    2.5588   -0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    2.2821    0.3077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
81257

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.27
2 -0.56
7 0.23
9 0.59

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00013D6900000027

>  <PUBCHEM_MMFF94_ENERGY>
2.7143

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.309

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18412263930233936209
10149128 76 18411699855125417497
13618510 140 18340769247669031105
13839132 238 18411423920641006462
14251710 61 8790614731725524392
14390081 3 18267866082387275569
15775835 57 18334857229438629056
170605 34 18338233761144213331
17834072 32 18410013259997176005
18342897 96 18272082816484902495
20211469 16 8862948281432432588
20281407 28 9007057976102724614
20605781 55 18341887515249754984
20653085 51 18341900675072085666
20711983 171 18411417358284061692
20767249 462 18336260163405243021
20828058 34 18202569483631877192
21524375 3 18340759382065627771
22485316 2 9223225247921108731

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.08
5.99
2.01
0.85
0.09
0.09
0.07
-5.12
-0.07
0.15
-0.28
-0.12
0.09
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.082

>  <PUBCHEM_SHAPE_VOLUME>
121.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
