4921319
  -OEChem-05062404113D

 19 19  0     0  0  0  0  0  0999 V2000
   -2.4629   -1.4273    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8537    2.5900    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.2481    0.8943   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6930   -0.1893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8923    1.8546   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0831    1.3574    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2978   -3.1939   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7266    0.6109    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9845    0.4541    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1030   -1.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1931   -0.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    0.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3142    0.9631    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957   -1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4802    2.0379    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0309   -1.9836   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2062   -3.6068    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -3.8008    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -2.3720   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  CHG  4   2  -1   4  -1   6   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
4921319

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.1
11 0.08
12 0.13
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.4
18 0.4
19 0.45
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 0.91
7 -0.9
8 0.91
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_CONFORMER_ID>
004B17E700000001

> <PUBCHEM_MMFF94_ENERGY>
57.9812

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.913

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18266459793576703358
10967382 1 18194683657272235205
13380535 76 18337669715789580067
14325111 11 18410855481903905984
14648413 74 17760652460484401049
16945 1 18122626046260263847
193761 8 18194402191133762243
20510252 161 18270965751178133792
20871998 184 18055642968820087366
21040471 1 18410575076284205858
21501502 16 18337948987295184523
21524375 3 18411416168119223586
2334 1 18410856564024609542
23402539 116 18198894993150060503
23463225 33 18262233318477639442
23552423 10 18051692136094722485
23559900 14 18272093786896811420
241688 4 16466145614865346211
2748010 2 18410300176696911591
3071541 12 17835806296245340774
528886 8 18410849932526364000
54173680 148 18121218941896820994
6333449 129 18411417344961472165
7364860 26 17980481161377961983
81228 2 18051121785554116699

> <PUBCHEM_SHAPE_MULTIPOLES>
243.82
4.35
2.72
0.56
1.83
0.92
0
-2.04
0
-0.93
0
0.01
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
520.554

> <PUBCHEM_SHAPE_VOLUME>
136.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$