160641
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -2.4437   -0.6601    0.2888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    0.5953   -1.4691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0105   -0.2358   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563    1.1115   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3087   -1.0488   -0.6446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116   -1.0405   -0.3622 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4668    1.6853   -0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -0.7134    0.6491 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    0.7640    0.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1063   -1.4158    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4896   -0.2567   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7127   -0.0091    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182    1.2240    1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -0.0250   -1.8814 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    1.0609    0.9655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4066    1.8341   -0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753   -0.8156   -1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167   -2.1262   -0.7080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -1.9569   -0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    2.6761    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8217    1.8285   -1.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481   -1.3256    0.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504   -0.9528    1.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4400    0.9012    0.3009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    1.0654    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7559   -2.0562    1.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559   -2.0438    1.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1032   -0.5718    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    0.2348   -0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725   -0.7160    0.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6956    1.7142    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    0.9612    2.0849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592    1.9421    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  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 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  6  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
160641

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
12 0.28
2 -0.57
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000273810000006A

>  <PUBCHEM_MMFF94_ENERGY>
25.1559

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18059585637086012696
10857977 72 17022908951828594871
10980938 120 18342742905273507135
11132069 177 17894912940641528387
11769659 78 11818995214204007809
12162725 195 18272934933764667481
12251169 10 18334859458626642027
12491281 212 18201998884383711154
12696612 119 18334296517173731668
12897270 3 11671790415781585526
12932764 1 18040991834651196126
13571099 52 17632293518768329802
13581323 91 17240475940271592386
13705890 14 8214137439096309752
13922767 16 18411134710391064345
14350558 41 11314320442343856865
14993402 34 10159689201102541489
15775835 57 18334295400350066824
16945 1 18338504279717341846
17844478 74 17748823003506246877
18186145 218 18411421682883677031
18511873 20 18412259536772367498
20645476 183 16200429203928800949
20653085 51 18059867185066702287
20671657 1 18189908693353913932
21501502 16 18117837930951322934
22485316 2 11241967096546650827
23557571 272 15338832105816124689
2748010 2 17243002467584353847
305870 269 18201440242245843831
5084963 1 17749111075536841423
5337951 7 18334020497127155574
94968 8 10809349948546748713

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
6.28
1.53
1.12
3.28
0.27
0.03
1.9
-1.65
-0.51
-0.2
0.21
-0.05
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
500.459

>  <PUBCHEM_SHAPE_VOLUME>
152.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
