6431022
 OpenBabel01122615033D

 26 27  0  0  1  0  0  0  0  0999 V2000
   -0.7683   -1.8814   -0.3101 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4761   -1.9930   -0.3755 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5148   -0.0583    0.7358 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6460    0.8922    0.4018 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7190    0.8636    0.4690 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1634    1.7075   -0.8101 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    1.5572   -0.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9387    0.1833    0.1698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1043    0.2389    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4717   -1.3625   -0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -1.1186   -0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056    0.9712    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4860   -0.3457    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7686    1.5754    1.2548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7234    1.6272    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4481    2.7598   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5952    1.3575   -1.7552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6483    0.9442   -1.7057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8592    2.5257   -0.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -0.3800    1.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2848   -0.3724   -0.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    1.0235    0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7988   -1.7236   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3024    1.3889    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0901    0.3545    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2109    1.7954   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6431022

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.23
10 0.66
11 -0.07
12 0.14
2 -0.57
23 0.15
3 0.06
4 0.14
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
0062212E00000002

>  <PUBCHEM_MMFF94_ENERGY>
28.9561

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.401

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18334012778659591561
12423570 1 9029695606358762800
12524768 44 18337388219353792283
13380535 76 18411695491660450763
14993402 34 18262234533805723724
15219459 52 18116994601205969156
161256 15 18121220883142358820
16945 1 18412827979714718616
18185500 45 17040069312938722950
193761 8 17617656562075837032
207724 885 18114173185517724416
21040471 1 18341053024726691185
22344851 262 18410571799166201809
23235685 24 18411411813080635185
23463225 33 18334572451842765562
23552423 10 18335421326084975802
23559900 14 18131077069674880540
241688 4 17903645076915283240
2748010 2 17975970964654366740
276578 36 18058191482607824977
5084963 1 17679568197830445209
528862 383 18337106757261977123
528886 8 18410288116423281296
68250623 7 17461735170269965448

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.67
2.03
0.85
0.49
0.57
-0.02
-0.65
0.58
-0.1
-0.52
-0.15
-0.18
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
492.12

>  <PUBCHEM_SHAPE_VOLUME>
134.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$