21909238
 OpenBabel05082101323D

 37 36  0  0  1  0  0  0  0  0999 V2000
   -3.5752    0.7507   -0.3104 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9374    0.5929    0.2722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2839   -0.5245   -0.6319 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1826   -0.8635   -0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1584    0.3228   -0.3237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7062    2.0193   -0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720    0.5279    1.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4634    0.3675    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1429   -1.8027   -0.7086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5577   -0.1292    0.1650 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1970    1.0726   -1.6655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -2.1114    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -0.2225    1.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2969   -0.1502   -1.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8531    1.0795    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0036    2.0950   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6775    2.3663   -0.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141    2.7437    0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.4987    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3701    0.9295    1.8435 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0037    1.1180    2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7231   -0.5625    0.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    1.1720    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9357    0.3803   -0.6165 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -2.2651    0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6955   -2.5452   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1262   -1.6064   -1.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8514   -1.0771   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6703    0.4512   -2.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    1.9974   -1.5791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    1.3530   -2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1179   -2.9465    0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5745   -2.4157    0.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5519    0.7686    2.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6569   -0.5824    1.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9175   -0.8886    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4311    0.4169    0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 37  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  1  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  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 13  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21909238

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
109
119
86
106
17
103
95
71
70
117
123
92
99
137
141
139
138
113
78
98
107
23
68
114
127
83
112
43
73
38
93
122
126
136
37
41
94
140
49
31
101
90
135
87
58
6
52
42
64
69
72
96
40
51
131
97
67
48
36
104
57
118
13
124
54
102
14
76
32
35
53
115
79
88
82
60
134
25
65
111
28
125
81
26
33
120
20
63
121
100
19
29
61
89
116
21
91
44
108
129
5
34
27
62
56
2
105
75
22
30
50
55
46
24
59
8
11
18
130
47
4
15
45
132
84
128
133
10
39
110
7
77
16
74
12
85
66
80
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.28
12 -0.3
3 0.14
32 0.15
33 0.15
37 0.4
4 -0.28
5 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 12 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe
4 2 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
014E4EF60000006D

>  <PUBCHEM_MMFF94_ENERGY>
54.0034

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.774

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17749402480936817607
11031198 65 17703515475321152310
12251169 10 18262517125368247840
12524768 44 18187928442646629287
12696612 119 18188491392695236444
13380535 21 18269853045643153718
13380535 76 18342734156626066110
14648413 74 18337674247212120936
14817 1 12627195363785654236
15775835 57 17132124515320149353
16945 1 18341065076436507310
17844478 74 18260557701010661820
18175812 5 18113622304591235877
18186145 218 18059307477993015535
20082192 1 18265316464755760042
20653085 51 15482124876099928003
20715346 28 18188221960964988179
21028194 46 18131064995439935185
21061003 4 17982464688944631934
21501502 16 18268709596478749630
21922407 69 17027088302715246656
230 275 18131637798116950776
23235685 24 18343011220665835480
2748010 2 18193551164922954980
5084963 1 18198605795805969814
528886 8 18343016731361921472
549884 4 16845293877420835912
63268167 104 17846498093268824409
81228 2 17834378399940053578

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
4.75
1.81
1.4
1.15
0.48
0.32
-0.9
0.85
-0.69
-0.41
0.43
-0.28
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
493.412

>  <PUBCHEM_SHAPE_VOLUME>
164.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
