184852
 OpenBabel05082101313D

 20 19  0  0  0  0  0  0  0  0999 V2000
   -2.6764   -1.7567    0.4951 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    0.4848   -0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4830    0.0314    0.8565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990    1.3626    0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9814   -0.1594    1.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2952    1.5727   -0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525   -0.1177   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5483   -0.9561   -1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1776   -0.4615   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0380   -0.0082    1.8203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1620   -0.8221    0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    1.4070   -0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5949    2.1904    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.6322    1.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1654   -1.1106    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4554    2.5200   -0.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8189    1.6564    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5266    0.6394   -0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1438   -0.8727   -2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -1.7399   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  6  1  0  0  0  0
  2  9  2  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 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
184852

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.27
18 0.15
19 0.15
2 -0.55
20 0.15
5 0.14
6 0.25
7 -0.29
8 -0.3
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
4 3 4 5 7 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>
0002D21400000042

>  <PUBCHEM_MMFF94_ENERGY>
11.9952

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.332

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18195241114025892408
12897270 3 18335137570665006996
12932764 1 17676768678123131636
14128692 85 18114466772286515429
14390081 3 8070038769718011799
15775835 57 16877946001358718126
17834069 15 10231770967538346308
19766037 51 18199490872506898942
20201158 50 17917425372347862662
20653085 51 13768197264556819171
20711978 78 17983568899640708293
20711983 138 18131071493841654571
20711985 344 18197210356594671769
20871998 22 18339363096993276731
21028194 46 8646496231955134809
21061003 4 17060612296471898186
230 275 10807397233360426915
23552423 10 17968373562876835925
29004967 10 17346303895843107008
3248919 1 18201708523183261072
449060 23 18338801225097875579
528716 315 18334868216075449836

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.08
4.61
1.65
1.11
0.42
0.13
-0.01
-2.3
-0.55
-1.04
-0.02
0.48
-0.19
0.63

>  <PUBCHEM_SHAPE_SELFOVERLAP>
331.166

>  <PUBCHEM_SHAPE_VOLUME>
118.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
