85519
 OpenBabel05082101303D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.6510    1.0682    0.6092 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -0.8673    0.4423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4980    0.7488   -1.2083 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9096   -1.0349    0.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4317   -1.5579   -0.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0475    0.4612    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9165    0.2788   -0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7214    0.0074   -0.3886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    0.8957    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -1.2307    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882   -1.6134   -0.2401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5221   -1.4739   -1.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5273   -2.6208    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3145    1.0402    0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9665    0.7025   -1.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289    0.4336   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3747   -0.0455   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7901   -0.9949    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286    1.1528    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8506    0.2023    0.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.8111    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  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  6  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 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85519

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
46
71
3
100
2
29
98
28
87
50
18
70
91
49
77
72
48
38
94
31
88
73
64
63
75
54
99
45
25
37
43
78
76
9
62
53
65
17
56
33
74
97
5
69
47
92
14
12
26
7
4
79
51
6
85
40
96
34
41
42
57
55
86
44
52
83
22
21
30
67
8
59
13
60
68
84
24
93
16
61
36
23
11
90
10
27
15
81
32
80
66
39
58
82
89
20
19
95

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
2 -0.43
3 -0.57
5 0.28
6 0.23
7 0.66
8 0.23
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <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>
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>
00014E0F0000002E

>  <PUBCHEM_MMFF94_ENERGY>
14.4792

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17241063023936328961
12932764 1 17895463808925766672
14325111 11 18341331179888834872
14390081 3 18343860039204956720
15775835 57 18334577945000539536
19973954 147 18126282188847923544
20645464 45 18342177782230216350
20653085 51 17632578274889129656
21028194 46 18411983567679927600
23235685 24 18412260618861558873
29004967 10 8142089783934510142
42627469 27 17918002650137889272
5084963 1 18261951967748901762

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
5.25
1.41
0.87
2.31
0.31
0.12
-1.87
-0.12
-0.12
-0.14
-0.17
-0.13
0.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
311.052

>  <PUBCHEM_SHAPE_VOLUME>
117.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
