667509
  -OEChem-04262416243D

 25 25  0     0  0  0  0  0  0999 V2000
    3.7600   -0.3687    0.0163 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2654    2.4635   -0.5238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8068   -1.8875    1.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.0390   -0.3406 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532   -1.1332    0.5091 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    0.1070   -0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0629    0.5299    0.4613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0288   -0.4132   -1.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1666    1.3247   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1290   -1.0508    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8143    1.1489    1.8183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557   -1.6091   -1.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -0.1504    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -0.3169    0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6010    1.2521   -0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -0.7012   -2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4780    0.3774   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2853    0.4708    2.4948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    2.0844    1.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7736    1.3880    2.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256   -2.4784   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370   -1.3902   -1.1589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458   -1.9293   -2.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    1.8023   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6851   -1.9642    0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
667509

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.38
10 0.57
13 0.5
2 -0.57
24 0.37
25 0.37
3 -0.57
4 -0.49
5 -0.49
6 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000A2F7500000001

> <PUBCHEM_MMFF94_ENERGY>
31.2206

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.637

> <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 18271242720960802519
12423570 1 16528298915513214565
13024252 1 17603587391680495684
137420 1 17693415464645684991
14128692 85 18054767731820733471
14713566 1 18059845152164035677
14817 1 15682147881148665911
14993402 34 18200582606323344341
15557651 10 18057323881596326832
16945 1 18117864129956312512
18534176 82 15502367907322183606
241688 4 18339343245374892192
2748010 2 18044377368813753042
369184 2 18333446521892263778
430814 3 17700415775832761243
5084963 1 18198342857776259513
528886 8 18260821570974429089
535629 181 18341325690672749950
53812653 217 18194386806455082036

> <PUBCHEM_SHAPE_MULTIPOLES>
249.68
3.7
1.94
1.45
4.16
0.23
0.12
-0.41
0.22
-1.07
-0.24
-0.86
-0.17
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
500.933

> <PUBCHEM_SHAPE_VOLUME>
149.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$