12650803
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
    1.7274   -0.2432   -0.3658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1645    0.0640    0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3907    2.2515   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1859    1.1477    1.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3244   -0.2501   -0.1060 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3491   -1.3474   -0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1552   -2.7506   -0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305    1.1285   -0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -3.0725    0.8773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7134    1.2510   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    0.6948    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.1044   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5581    0.0218    0.6348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666   -0.4322    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0797   -1.1795   -1.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4358   -1.3988   -0.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -3.4836   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214   -2.8477   -0.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0681    1.3234   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    1.9330    0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5980   -2.5086    1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -2.8677    1.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -4.1347    1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3089    1.5425   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2812    0.2384   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    1.8555    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1602    0.1927   -0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7906    0.7634    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7854   -0.9735    1.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12650803

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
64
47
67
59
65
40
57
25
71
9
69
35
62
63
66
41
70
68
36
17
48
28
4
18
58
60
31
24
12
42
33
15
43
39
49
20
13
56
23
55
30
50
19
29
32
54
11
61
7
2
16
45
21
22
14
8
53
5
26
37
44
38
10
52
34
46
27
3
51
6

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.66
12 0.06
13 0.28
2 -0.43
3 -0.57
4 -0.57
5 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00C109330000002F

>  <PUBCHEM_MMFF94_ENERGY>
28.0758

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18195521502570926350
10922049 32 18411709772358040806
13538477 17 17969780985157756916
14648413 74 17905327325648267753
15309172 13 18410581703350405769
15490181 7 18270949176814818879
15775835 57 18272092703256823121
15852999 172 17823958066656316933
16945 1 18267010829375280436
17841504 4 17834114143777045127
17990270 104 17836362645013662159
18380122 1 18335431119037620157
20645476 183 18334303080363587084
20645477 56 18341614884370771204
20645477 70 18126561216162507917
20711985 344 18123457547876622646
20871998 184 18194694875795631031
21501502 16 18124029023482492901
21524375 3 18343299262489357750
21930827 45 18199461241933354712
23419403 2 16179266590392029264
23557571 272 17766298831067235332
23598294 1 18119523499535739890
2748010 2 18337673001349761157
305870 269 18266166254205526696
3250762 1 17757268185021276053
5493415 88 17832429696021155571
58554843 112 18191873323037684967
58734987 91 18409729586154991283
68419 9 17412700061275250031
7364860 26 18053098415540277127
81228 2 17908686668499250454
81539 233 18335136441173062855

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
4.65
2.94
0.98
0.86
2.65
-0.15
-3.16
-0.67
-0.82
-0.04
0.2
0.16
0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
463.154

>  <PUBCHEM_SHAPE_VOLUME>
150

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
