117568
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -4.1631    0.1754   -0.7601 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5870    0.5138   -0.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7287   -0.1131    0.7714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407    1.5268   -0.6530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8931   -1.0999    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744    0.8940   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2217   -0.4156    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0902   -0.4473   -0.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    1.6635    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -1.0326   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    1.0784    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2951   -0.2696    0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -2.4739   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4197    1.1730   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5227   -0.2356   -1.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8350   -0.6567    1.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8895    0.6760    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6668    2.3515    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3529    1.9530   -1.6598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7188   -1.8943    0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9347   -1.5694    1.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4297    0.3666    1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0372   -1.1449    0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3622   -1.0660   -1.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797    2.7146    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    1.6725    1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -0.7127    0.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2125   -2.7266   -1.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6192   -2.7206   -0.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -3.1007    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0233    0.6002   -0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  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  9  2  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
117568

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
79
50
33
38
46
28
26
42
52
29
20
71
51
4
66
35
30
24
56
75
32
49
72
34
39
2
31
78
9
80
14
67
3
57
6
37
76
40
12
47
59
22
55
48
25
13
45
27
11
43
73
19
70
7
77
18
5
63
69
74
10
44
61
65
41
23
8
54
68
17
36
60
64
58
21
16
62
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.14
11 -0.15
12 -0.15
13 0.14
24 0.15
25 0.15
26 0.15
27 0.15
31 0.4
4 0.14
6 -0.14
7 0.28
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
4 2 3 4 5 hydrophobe
6 6 8 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0001CB400000004F

>  <PUBCHEM_MMFF94_ENERGY>
35.4752

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 15647058157644376077
10922523 26 18186519934345357911
11471102 22 18342737403705250560
12251169 10 18202565094101324086
12346645 6 18341051916857328316
13296908 3 18113622308991737203
14115302 16 14851604405534360113
14251717 144 18342173379910116287
14252887 29 18334864930325280739
14350558 41 18261118486321723477
15219456 202 18408316683542961429
15375358 24 18187921811290990105
15501101 241 18410858776027823036
16945 1 18343011208102667596
17834072 14 18335134285141730013
18380122 1 18335411375015107172
19049666 15 18191297183023361437
200 152 18060129947313990013
20201158 50 18335139795263050043
20279233 1 18261110794325342659
20281407 28 18260274035700746481
20281475 54 18334870393602834679
204376 136 18055627563241875496
20645476 183 13912614882659754745
20645477 70 18412256221158049815
20871998 22 18337677412492066494
21730867 7 18412266159569622850
22169311 21 18408884066324560411
23048698 100 17346319314517126217
23557571 272 17385720266849751244
23559900 14 18113896010104074326
2748010 2 18125990573759167932
33824 294 18411134757709850058
581208 293 18341047505656695030
81228 2 17895761677555821565
9709674 26 18335142020436164299

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
7.03
1.88
0.94
6.36
0.6
0.03
1.68
0.99
-1.67
-0.19
0.24
-0.02
0.89

>  <PUBCHEM_SHAPE_SELFOVERLAP>
524.764

>  <PUBCHEM_SHAPE_VOLUME>
154.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
