6986
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -1.0122   -2.1906   -0.2283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8723    0.1087   -0.8843 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2558    0.9008   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    0.2187    0.4014 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6682    0.5523   -1.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    0.9582    0.0968 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8756   -1.0418    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3737   -1.1370   -0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1349    0.0382    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8958    0.1880    0.6024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023    1.4044    1.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5479   -0.2264   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907    1.9795   -1.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140    0.7248   -2.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    1.0751    0.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0419   -0.3036   -1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.3904   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0473    1.8514   -0.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6205   -1.1390    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4769   -1.9239    0.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    0.9502    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -0.1907    1.9632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378   -0.7781    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6218   -0.6473    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5455    0.8504    1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905   -0.2030   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4294    0.6214    1.9204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4544    1.9798    1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0765    2.1599    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  1  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6986

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
23
27
7
28
1
8
9
18
6
11
10
3
20
4
21
12
19
16
14
2
22
25
24
15
26
13
17

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 6 10 11 hydrophobe
6 2 3 4 5 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00001B4A0000001B

>  <PUBCHEM_MMFF94_ENERGY>
36.259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 16090344124049708302
13024252 1 14418685901364759856
137420 1 17341241937487376629
13839132 238 17631459968553278448
14817 1 13929026339260774565
14993402 34 18113627784647752462
15775835 57 18187655742415062020
16945 1 18408882949163389685
18185500 45 17969784270507129614
20653085 51 15913318139504695272
21040471 1 18340778060799010535
21930827 45 17916046670391475758
23211744 41 17489308516771196529
23419403 2 17115738708121330772
2748010 2 17609758826162364798
29004967 10 16950564346237218592
369184 2 18201705263329210272
5084963 1 18189347778876977626
68250623 7 17127306640145643949

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.39
1.53
1.34
0.69
0.67
0.14
-0.32
-1.21
-0.42
0.07
0.18
-0.44
-0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.73

>  <PUBCHEM_SHAPE_VOLUME>
132.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
