51049628
  -OEChem-05102414243D

 19 20  0     0  0  0  0  0  0999 V2000
    0.4489   -2.8252    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6339    2.7458    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -1.3869   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    1.2933    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9342   -1.3412    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802   -0.7351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    0.7422   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    1.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8723    1.4171   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7923   -0.7813   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8096    0.7163    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1119   -0.6359    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388    0.7050   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9805   -2.3533    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9237    2.5009   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -1.2476    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0653    1.2650   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3730   -3.1294    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51049628

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
11 0.56
12 0.57
13 -0.05
14 -0.15
15 0.4
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.57
3 -0.57
4 -0.57
5 -0.6
6 0.1
7 0.01
8 0.09
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 5 6 7 10 13 14 rings
6 6 7 8 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
19

> <PUBCHEM_CONFORMER_ID>
030AF49C00000001

> <PUBCHEM_MMFF94_ENERGY>
30.3927

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.639

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338516451301126599
11132069 177 18411129208495649912
11471102 20 18410288108492736165
11471102 22 18117578420548023923
12382932 28 18196368126387222297
12423570 1 7876493004964572457
12524768 44 18196094331012600663
13140716 1 18338797814714170080
13380535 76 18267018547573819162
13897977 150 18337951294088053509
14251717 144 18411410739755458263
14325111 11 18410573993915718881
14790565 3 15533356183116542722
15536298 74 18272088292826524520
15775835 57 18340775926374480549
16945 1 18122343737896270020
17990270 104 18409447011555532177
193761 8 17762055840837092932
20201158 50 18265049146160263351
21501502 16 18410856559982719917
2334 1 18410575110585869988
23463225 33 18336262358159502210
23552423 10 18408041805846786583
23559900 14 18198628723296736974
241688 4 18338235938449987536
2748010 2 18410854352169043852
2897 32 18338236067293685925
528886 8 18411132558580742233
53812653 166 18271240642138985992
63268167 104 18411985771135398097
66348 1 18267304218548955169
7364860 26 18342738507200628708
8809292 202 18259993651846624675

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
4.22
2.53
0.58
1.05
0.08
0
0.03
0
-0.8
0
0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
571.658

> <PUBCHEM_SHAPE_VOLUME>
137

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$