162481
 OpenBabel05082101313D

 31 33  0  0  1  0  0  0  0  0999 V2000
   -2.2744   -1.6553   -0.5753 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5858    1.0362    0.7895 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7306    1.1404   -0.2530 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6188   -0.4515    1.1923 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7637   -1.0168    0.3128 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7500    0.1589    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4192    0.4312   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4016   -1.0512   -1.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    1.5819    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.1737    1.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7112    0.6683   -0.3862 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6062   -0.7956    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    1.1273   -0.2673 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    1.6195    1.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1029    2.1590   -0.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9728   -0.5089    2.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1657   -1.9621    0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    0.4292    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    0.0046   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.6060   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5018    0.7654   -2.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4483   -1.5372   -1.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1710   -1.5905   -1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    2.5488   -0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009    1.8016    1.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2833   -0.9356    2.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5590   -2.2578    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4346    0.7295   -1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    1.0156    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2681    2.1777   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182    0.5337   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 14  1  1  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  1  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  6  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162481

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
9
13
8
14
11
2
5
4
12
6
3
7

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
11 0.06
12 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
6 2 4 9 10 11 12 rings
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
00027AB100000009

>  <PUBCHEM_MMFF94_ENERGY>
46.7095

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.32

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 18413102840441631317
12423570 1 11129159862253464776
12897270 3 18201723972090791540
13299463 15 18129958891005834710
15557651 10 14129641942269001918
15775835 57 18040716922495179573
16945 1 18341329972871220840
20201158 50 18059572455884122415
21501502 16 18337950202786610641
22344851 262 17821729407883738056
22802520 49 18269009625481927367
23402539 116 18128236922695163741
23419403 2 13170322831749504705
23559900 14 18341888551355102034
2748010 2 18198056078515172033
430814 3 14925672997681009982
5084963 1 14201406013878382233
528886 8 18131063827177195073

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.66
1.64
1.25
1.44
0.1
-0.17
-0.39
-0.59
0.51
0.04
-0.38
0.13
-0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
562.97

>  <PUBCHEM_SHAPE_VOLUME>
148.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
