111369
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
   -0.9158   -1.1812   -0.1728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1651   -2.5363    0.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7454    1.6619    0.7828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5950    1.0932   -0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    0.8680    0.9463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0878   -0.3546   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4566    0.8933   -0.3072 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9908   -0.8173   -1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7847   -0.5528    1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087    0.0015   -0.2057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    2.3409   -0.6506 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4029   -1.4166    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3019    1.6460    1.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5377    2.7198    0.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0689    1.1902   -1.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4784    1.7402   -0.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3715   -0.1427    1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1157    1.3406    1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8979    0.5023   -1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3516    0.3702    0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922    0.0852   -1.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840   -0.7118   -2.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2426   -1.8788   -1.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9200   -0.2395   -1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726   -1.5752    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -0.4341    2.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6230    0.1401    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9622    2.9243   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2947    2.8452    0.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    2.3654   -1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5594   -1.1902   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  6  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111369

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
10 0.2
12 0.36
2 -0.56
31 0.4
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 2 acceptor
3 6 8 9 hydrophobe
5 3 4 5 7 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0001B3090000005C

>  <PUBCHEM_MMFF94_ENERGY>
24.2223

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.552

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18189618422009848228
12932764 1 17917437587314097017
14128692 85 18343585122870192660
14251711 518 18341609274579103790
15775835 57 18059580238343770095
16945 1 18336548312655363668
20201158 50 18335415789924859322
20645477 70 18335132154933143735
22802520 49 18040710368522915421
23552423 10 18410857684963614069
23598291 2 18198927883925411964
2748010 2 18195524792563451638
2897 32 18411983546437329630
449060 23 17987531337852614110
6338986 31 18268132185227822886

>  <PUBCHEM_SHAPE_MULTIPOLES>
236.1
4.72
2.33
1.07
0.95
0.29
0.02
1.65
-0.63
-1.79
-0.03
0.71
-0.07
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
439.296

>  <PUBCHEM_SHAPE_VOLUME>
146.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
