21999737
 OpenBabel05082101323D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.7776   -0.6947    0.4130 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3513    1.7558    1.1090 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5030   -0.0780    0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    0.5899   -0.9538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -1.5869    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6666    0.1906    1.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5334    0.0700   -1.2990 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6392    0.4983   -0.7981 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980   -0.0614   -1.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442    1.6021    0.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9242   -2.2856    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5079    0.3336    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    1.6793   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5571    0.3823   -1.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -2.0800   -0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -2.0516    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2018   -1.8022   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -0.3042    1.5358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    1.2623    1.7341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1926   -0.2117    2.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5111   -0.7544   -2.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6326    0.7362   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9599   -0.8496   -1.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2824    2.3156    0.0801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3084   -2.8476    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060   -2.8712   -0.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8501   -2.1447    0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21999737

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
50
87
10
66
121
96
108
47
97
59
69
123
106
120
105
124
58
45
113
3
118
93
101
51
83
119
126
100
85
27
92
112
99
65
122
82
104
98
115
109
111
9
42
86
37
94
36
41
78
40
52
90
53
38
34
116
26
57
88
117
6
81
22
15
13
35
102
32
67
7
30
107
73
75
70
2
11
39
25
63
8
114
44
60
43
89
110
5
91
64
12
46
125
14
61
31
24
21
28
16
19
56
62
79
18
84
103
71
20
29
76
23
74
33
80
48
55
77
68
4
95
49
54
72

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
10 0.5
11 0.23
2 -0.57
21 0.15
24 0.06
4 0.14
7 -0.29
8 -0.12
9 0.37

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
014FB07900000032

>  <PUBCHEM_MMFF94_ENERGY>
22.3326

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16199601297986279191
12382932 28 18341327778116857602
12897270 3 12540694863940627967
12932764 1 18338808904594028189
14128692 85 17895481327949765062
15775835 57 18335994145957710831
16945 1 18261398784477349796
17841504 4 18343582970827729409
20201158 50 17822291223865884938
20653091 64 18200885083410505248
20711983 138 17904199226708003390
21061003 4 18340476790792864240
23380061 451 18410022026019431327
5084963 1 18267879456572700173
528862 383 17844523516446069985
568465 68 18334580165662259722

>  <PUBCHEM_SHAPE_MULTIPOLES>
224.36
4.17
1.88
1.37
0.15
0.65
0.13
1.85
0.35
-0.67
0.4
0.16
-0.32
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.952

>  <PUBCHEM_SHAPE_VOLUME>
145.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
