22251515
 OpenBabel05082101323D

 21 20  0  0  1  0  0  0  0  0999 V2000
   -0.3754    1.9471    0.6673 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3417   -0.5761    0.6409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5736   -1.7693    0.1781 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    0.0019   -0.8475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2456   -1.1165   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6063    0.6734    0.2425 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9883   -0.7077    0.3466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571    0.6318    0.2632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1369    0.9153   -1.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -0.3991   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296    0.7750   -1.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065   -1.5805   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421   -1.8921    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4134    0.7349    0.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487    1.0205    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6513   -0.1013    0.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5529    1.4596   -0.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.8338   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8967    0.1678   -1.4183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6042    1.9019   -1.2530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2050    2.9978    0.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  1  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22251515

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
80
15
76
88
47
43
81
26
62
74
58
59
71
49
52
53
24
46
8
77
73
39
55
75
87
84
45
60
56
38
51
50
36
54
30
10
42
72
79
86
85
5
9
34
70
28
57
78
48
6
16
33
68
67
35
32
14
65
82
40
17
2
61
11
12
69
29
64
27
31
7
63
3
44
18
21
23
20
37
83
25
13
4
66
19
41

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.41
2 -0.43
21 0.18
3 -0.57
5 0.28
6 0.29
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
015387FB00000050

>  <PUBCHEM_MMFF94_ENERGY>
24.5575

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18409167679936508650
12897270 3 18202003213826855196
14390081 3 18412263909001588832
15775835 57 17749392542261344468
19973954 147 18341343231714857852
20653085 51 17531539663208911604
21040471 1 18264497178258662002
23211744 25 18193810752925647125
23552449 1 18340210794566973946
369184 2 15357985593681428364
5084963 1 17316508131162325499

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
3.51
1.8
0.98
1.96
0.15
-0.21
0.57
-0.72
-0.54
0.35
-0.21
0.16
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.117

>  <PUBCHEM_SHAPE_VOLUME>
117

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
