5367677
 OpenBabel05082101313D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -0.8283   -0.7206    0.3814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1238    1.2433   -0.3652 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0517   -0.6034    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2727    0.2615   -0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500    0.1799   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5715   -0.5269   -0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102   -0.6676    0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7889    0.3383   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2141    0.0874    0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9710   -0.0498    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9300    0.3175   -0.2036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323    1.0587    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3931    0.6221    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7615   -0.6613   -0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2666   -0.8793   -0.5055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -0.9614    1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0470   -1.4872   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    1.1365    0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    0.6351   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7489    1.0600    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    0.5582   -1.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742   -1.3882   -0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6411   -0.9180    1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980   -1.5365   -0.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442   -1.0193    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062   -0.2456   -0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7662    0.7214   -1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    1.1910    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1869   -0.5896   -0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    0.9604   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9587    2.0066    0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2858   -1.5070   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4186   -0.6434   -1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6569   -0.9311    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5136   -1.8199   -1.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7870   -0.0701   -1.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367677

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
39
30
4
31
44
25
41
24
15
20
2
48
19
42
35
34
49
21
47
3
5
53
46
38
36
32
50
29
14
23
18
12
11
52
16
13
17
40
45
22
27
10
51
43
54
26
7
8
28
37
33
6
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.28
11 0.14
12 -0.29
13 -0.29
14 0.14
2 -0.57
33 0.15
34 0.15
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 15 hydrophobe
1 2 acceptor
1 8 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0051E77D0000001E

>  <PUBCHEM_MMFF94_ENERGY>
7.2866

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 17560528283687725638
10968037 39 18334296461444424197
11315181 36 18259707813646975033
12091667 2 18334860502783801481
13288520 33 18130786768334141525
13533116 47 17458899341663304666
14123256 10 18261110777425132759
1420 363 15626224623710377695
14251718 22 18131070424257524235
14251764 18 18334575737561364274
14251764 46 18410573985151464134
14729087 3 13479126896197879383
17093844 174 13695874748515139425
17834072 33 18273213118569692933
17834072 8 17022903458085368741
17834076 25 18260830393201134800
18006028 8 18260829297958516556
20281389 69 17530963575520451868
20767249 213 18114184137953380432
21150785 3 18409166627474309774
21315763 28 18412262818528366536
220451 1 12535343480856220452
22224240 67 18408320000112269346
22896161 15 18272087214288683791
23035841 295 13830129490221270237
23402539 116 18411979140307351133
23521765 1 18341895190350966594
246663 6 15698001850962873783
28498 318 12396290449099865688
300161 21 15936408953082042194
33684 2 18259702294318606882
42788 4 18412545396873724984
4325135 7 18342174475485297791
57583515 80 12901546840977952989
8209 1 18410573985151451158

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
21.61
0.99
0.74
10.09
0.06
0.04
-2.41
-3.6
-0.76
-0.03
-0.26
-0.01
-0.55

>  <PUBCHEM_SHAPE_SELFOVERLAP>
545.615

>  <PUBCHEM_SHAPE_VOLUME>
187.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
