71586960
 OpenBabel05082101323D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.7656    0.4582    0.3994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736    0.3802   -1.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641   -1.7490   -0.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1075   -0.5571    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862   -1.3938    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128    0.5478   -0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3734   -0.8772    1.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    1.7171   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1663    0.3274    1.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5255    1.3106    0.6339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138    1.6396    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -0.1644   -0.7937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7486   -1.6394   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471   -2.5346    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -2.1738   -1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396   -0.9052   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353   -0.1638    1.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1194   -2.3275   -0.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3499   -0.7735   -0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8033    0.9365   -0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    0.1483   -1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5973   -1.5258    2.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8088    1.3964   -0.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5498    2.4916   -1.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    2.1644    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3552    0.6207    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    2.2355    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274    1.0230   -0.3692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2592    2.4012   -0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3192    2.0326    1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -1.9901    0.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778   -2.1668   -1.4237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124   -1.8575   -0.7732 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 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  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>
71586960

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.14
11 0.28
12 0.66
13 0.06
2 -0.57
22 0.15
26 0.15
5 0.14
7 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
044454900000003C

>  <PUBCHEM_MMFF94_ENERGY>
11.5295

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11615756 56 16732702757376387612
12054548 360 17909545404171274806
12400797 292 18342178843255910966
14115302 16 17558546894260004666
14251732 17 16589122993204438572
14251739 40 17169801506402833602
14251764 30 17843704376205571575
15775835 57 18341062838954010772
17834069 15 8430324540720872210
18186145 218 17967536735812292418
19766037 51 17845926442054851399
20645476 183 17982738476309236019
20711983 138 14333131827675885239
20711985 344 14763238709125527626
21639500 275 18187366519570232116
21947302 44 18040726844201773816
23419403 2 17102300490271479761
23557571 272 17417807276096731368
23598291 2 17550116861427347170
328317 168 18265053720654192908
3323516 105 18055633073283723089
353137 74 18410290319820586418
528716 315 18131072649071663087
576247 118 15051737499184575474
59345606 63 8430321225143224184
81228 2 14331726557442677442

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.76
1.95
1.48
2.45
0.06
-0.1
-0.97
2.44
0.35
0.02
-0.44
-0.14
-0.95

>  <PUBCHEM_SHAPE_SELFOVERLAP>
474.06

>  <PUBCHEM_SHAPE_VOLUME>
160.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
