6435821
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -2.2886    0.9212   -1.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7261    0.5292    0.2671 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6496    0.9825    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4516    0.2921   -0.5631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926    0.1043    1.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9865    2.3579    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449   -1.2020   -0.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0239   -1.2421   -0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2967   -1.8736   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9938   -1.8876    0.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -0.0148   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065   -0.0538    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2437   -1.2894    0.7027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5193    0.5835   -0.6409 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279    1.7926   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7301    1.1056    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3156    0.5791    2.8642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5543   -0.8859    1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0057    0.0089    1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9067    2.2896    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4008    2.9995    0.0090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506    2.8591    1.7540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3965   -1.7081   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3260   -2.9592   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8022   -2.8495    1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3210    0.4316   -1.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0085   -1.7903    1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6750    1.5193   -1.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9470    2.1141   -0.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    2.5554    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656    1.7107   -1.4552 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435821

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.28
2 -0.36
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 0.06
4 0.49
7 -0.14
8 0.03
9 -0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 3 5 6 hydrophobe
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
2

>  <PUBCHEM_CONFORMER_ID>
006233ED0000001A

>  <PUBCHEM_MMFF94_ENERGY>
67.9203

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 17385727984626185690
11640471 11 18058167211494499057
12202030 40 14924507425177176010
12346645 44 18337107960237792266
12491281 212 18411704279110615586
13693222 7 18412821361212183595
13764800 53 17988935465556307587
13839132 238 17988652843480281583
14123260 362 18271536385097247948
15309172 13 18260267451642664182
15775835 57 18343025466977313609
16945 1 18120366554070753606
18186145 218 18412268346151081836
201361 129 18409452449485347378
20361792 2 11026095593688551955
20510252 161 18120373426234666170
22802520 49 16414657967827485070
2306618 200 18334284401150032877
23236772 104 18410854390961133427
23402539 116 17845929762011934639
23419403 2 15241103406509252502
23557571 272 17630893908953883862
27216 239 18187368744094623417
2748010 2 17824535279884989566
4175511 71 17762058740098851554
63268167 104 18334848390343069330

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.65
2.18
1.26
4.1
0.24
0.19
2.74
0.18
-0.16
0.21
-0.86
0.17
-0.78

>  <PUBCHEM_SHAPE_SELFOVERLAP>
612.358

>  <PUBCHEM_SHAPE_VOLUME>
171.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
