62490
 OpenBabel05082101303D

 32 33  0  0  1  0  0  0  0  0999 V2000
    2.3987    0.0535   -1.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.7063    0.0453 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0027   -0.3729    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9597    1.8402    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835   -1.5731    0.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5567   -1.3637   -0.9728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5450    1.3357    0.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    0.6795   -0.5107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4862    0.2115   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6974   -1.0733    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    1.0730   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -1.5065    0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    0.6398   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0758   -0.6500    0.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8820    1.1065   -0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0651   -0.6009    1.6188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -0.1286    1.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135    2.5709   -0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3487    2.3594    1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4514   -1.5320    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1833   -2.5300    0.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491   -1.7742   -1.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -1.8483   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    0.6742    1.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0643    2.2056    1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3929   -0.2270   -0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0744    1.3734   -1.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8673   -1.7482    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3818    2.0798   -0.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1755   -2.5103    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6881    1.3068   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0898   -0.9871    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  6  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  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62490

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 0.28
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
6 0.28
8 0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
5 1 2 3 5 6 rings
6 9 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0000F41A00000028

>  <PUBCHEM_MMFF94_ENERGY>
39.827

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18272369750154212137
10608611 8 18410851092489787357
10618630 7 18411700963258706332
10751810 167 17894639119006239431
10922523 26 18409163324876548349
12616999 72 18335431192109969836
12932764 1 17845935259380032573
13296908 3 18411418414397662407
14144814 61 18343023293755555697
14252887 29 17918277532825168374
14350558 41 18408045104429188172
14866123 147 17046555868759902699
15219456 202 18412824720108821509
15239191 94 18187366536481264443
15375358 24 18343010108237521096
15653759 3 18408322202823733129
17804303 29 18408045091612786629
17834074 16 18408323302361741259
18186145 218 17748824103170660287
18522853 266 18260267438567683037
18522853 295 18408606937411674146
190213 19 16370723742661394789
19049666 15 18341890740965684857
19107657 162 18115310110874862291
19422 9 17531249456700824961
20201158 50 18341612594599009150
20279233 1 18412823607495858105
20281407 28 18335989735084053761
20442098 301 18200591522295726991
20645477 70 18343298180157417527
22485316 2 18333729130423900881
23557571 272 17603856815143017740
23559900 14 18409727352819372660
3060560 45 12901539140027888240
474 4 14907029726123802826
69090 78 18271519879806877095
7364860 26 18119534481398337669
81228 2 17842568348696831192
9709674 26 18336548334214888619

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
7.58
1.78
0.96
2.8
0.04
-0.03
1.97
0.37
-0.59
0.15
-0.52
0.07
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
583.203

>  <PUBCHEM_SHAPE_VOLUME>
162.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
