21452044
  -OEChem-05102420533D

 18 19  0     0  0  0  0  0  0999 V2000
    2.5540    2.4211    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3072    1.9184   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -3.2864   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3965   -0.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6742    0.9966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9456   -0.7896    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4457   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0077    1.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7701   -0.8929   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.1580    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0511    0.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5894    1.4877   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3368   -2.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -2.3925    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    2.4568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0086   -0.1179    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -1.6177   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0816    0.8106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  3  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21452044

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.19
10 -0.15
11 -0.15
12 0.5
13 0.48
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.56
5 0.31
6 0.07
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0147550C00000001

> <PUBCHEM_MMFF94_ENERGY>
32.4979

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.329

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18411136982428647214
10967382 1 18410575136287153959
12524768 44 18334294249620597811
13380535 76 18263637519185175699
14648413 74 18336828589462682505
16945 1 18410855434522005253
17990270 104 18337950078343367891
193761 8 18266741277080239749
20645476 183 17680720520798287876
20645477 70 18408876331526518215
21040471 1 17978229688134700480
21501502 16 18412261714510573485
2334 1 18122342651264256384
23463225 33 18334849550295553744
23552423 10 18410577275344430255
23559900 14 17188120194909367398
241688 4 17762055437015215474
2748010 2 18192999441708018526
43471831 8 18264766730480245986
528886 8 18194959879715056521
54173680 148 17329147387102189794
7364860 26 18341049631744796722
81228 2 17259065091252059682

> <PUBCHEM_SHAPE_MULTIPOLES>
250.3
3.81
2.9
0.6
1.7
0.62
0
0.18
0
-2.35
0
0.03
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.201

> <PUBCHEM_SHAPE_VOLUME>
134.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$