527144
 OpenBabel05082101313D

 34 34  0  0  1  0  0  0  0  0999 V2000
    2.8908    0.4838   -0.5789 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6257   -1.0692    0.9656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7264   -0.1564    0.2340 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6861   -0.4582   -0.2618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3352    1.0313   -0.5182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292   -1.3926    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7306    1.3691    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5941    0.1582    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0858   -1.0860    0.2845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5849    0.7703   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6511   -0.9273   -1.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0528    0.4226    0.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7661   -0.0275    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9493    0.8818    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6702    0.1080    1.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1023   -1.2823    0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.8180   -1.5882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    1.9410   -0.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3233   -2.1409    0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5652   -1.8708   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2243    2.0365   -0.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    1.9243    0.9577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428   -1.9362    0.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    1.6205   -0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6252    1.0938    0.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -1.0936   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2038   -0.2000   -2.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -1.8916   -1.8492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1870    1.0802    1.3607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6147   -0.4978    0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4939    0.9068   -0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6241    1.8617    0.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    0.9734   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6488    0.4591    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  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 15  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  1  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
527144

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.28
12 0.14
13 0.66
14 0.06
2 -0.57
23 0.15
6 0.14
7 0.14
8 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 3 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00080B280000002F

>  <PUBCHEM_MMFF94_ENERGY>
29.6889

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343026596785768941
11401426 45 18411416220276022701
11543360 7 11239993468964215078
12032990 46 12757147987138722086
12119455 92 17775282759523956527
12251169 10 18334295387649930740
124424 183 18335137605019509545
12670546 56 18261382334815786026
13214271 11 18202283632521101557
13296909 8 17530958047475464709
13380535 76 18343024380593505599
13581323 91 17967535661785488989
13675066 3 17240485810159101641
14123238 8 18343300379138520232
14252887 29 15864067659553938360
14911166 2 9727632783174951921
15048467 5 16988851549468080361
15219456 202 18130233653075327503
15375358 24 18131074805583089189
15375462 478 18407759244043130668
17834072 33 17676775357224337244
17846911 113 18272934912374252945
1813 80 15864355697167194670
18186145 218 14908175357125947424
18522853 276 18410575089005934865
20279233 1 18130798853855284407
204376 136 17203609311018174934
20645464 45 18342745109172037183
20645477 56 18343867718817504321
20645477 70 16558480682005859956
20671657 53 13262398856068883486
20871999 31 11527647675638706093
22854114 59 17704075096532546221
23402539 116 18411974776472586733
23557571 272 18268444459462811221
23559900 14 18267605553681699478
26918003 58 16805605884482913481
42 15 17894351068302788386
449060 50 18040433317647148276
474 4 14548438276637757018
69090 78 18342737416732882687
7364860 26 18196938772927968711

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.36
1.33
0.97
3.37
0.08
0.27
-2.06
-2.85
-0.36
0.06
0.36
0.23
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.743

>  <PUBCHEM_SHAPE_VOLUME>
164.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
