19876973
 OpenBabel05082101323D

 21 21  0  0  1  0  0  0  0  0999 V2000
    0.8386   -1.0490    0.7007 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    0.7631   -0.3881 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107   -0.2687   -0.4561 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6005    0.1466    0.4890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8400    0.3763   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9644   -0.6523   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3383    0.0103   -0.4395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0107   -0.0922    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5083    0.7660    0.8687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -0.6713   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4085    0.9793    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9119    1.1054   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9248    0.9361    0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8683   -1.4078    0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798   -1.1855   -1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4885    0.6937   -1.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1092   -0.7656   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289   -1.0723    0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9250    1.6911    0.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254    0.1505    1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582    1.0522    0.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  6  0  0  0
  4  8  1  0  0  0  0
  4 11  1  1  0  0  0
  5  6  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 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 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>
19876973

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.3
10 0.1
11 0.1
18 0.06
2 -0.57
3 -0.05
4 0.05
5 0.09
8 0.51

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
012F4C6D00000021

>  <PUBCHEM_MMFF94_ENERGY>
5.3889

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17458341940005795254
10857977 72 15719109171465417573
11062470 55 15719387326437624725
11987891 27 8574713477058857329
12932764 1 18335686248262775133
14325111 11 18113332020525922206
14390081 3 16773789290940433587
177051 138 12685088177029700728
190213 19 18413386540232500037
20279233 1 15719390612425300723
20645477 70 17459731658548404771
20651381 32 14189577433553617156
20711983 171 17561085761351215745
21293036 1 13686293586704576113
22485316 2 14923940154955841161
29004967 10 16950280672463904367
3248919 1 18201427078139394263

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
6.52
0.91
0.84
0.07
0.09
0.08
1.45
-0.67
-0.62
0.04
0.23
-0.02
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
325.619

>  <PUBCHEM_SHAPE_VOLUME>
109

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
