51656408
  -OEChem-04272400153D

 20 20  0     0  0  0  0  0  0999 V2000
    0.8509    3.5336    0.8195 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4197    0.9973   -0.2421 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3344   -2.2940   -0.9902 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.3782   -2.0588    1.1920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7197    0.1646   -0.0303 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0422   -1.9129    0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291   -1.7579    0.0644 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8029   -0.6888    0.0430 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.1636    1.5261   -0.2550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    0.5960   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1626    1.1002   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9103   -0.7600   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4525   -0.2558   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159   -1.1857    0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4094    2.9961   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9588    1.8386   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222   -2.2478    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1574    3.1959   -1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    3.5260   -0.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0021    4.4841    0.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  CHG  5   2  -1   3  -1   5  -1   7   1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
51656408

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 -0.17
11 -0.15
12 0.13
13 0.13
14 -0.15
15 0.42
16 0.15
17 0.15
2 -0.83
20 0.4
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.91
8 0.91
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
6 9 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
031436D800000001

> <PUBCHEM_MMFF94_ENERGY>
57.5943

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.836

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18121781904676608877
10967382 1 18409731763803286189
13140716 1 18265614269224627569
13380535 76 17332243607192713908
14648413 74 18336265760058463321
14817 1 15480167552134246632
15502708 68 18050564337559471777
16945 1 18339079422892973253
17990270 104 18410013281788075283
19021347 4 17401202773105135897
193761 8 18265334993424523308
20510252 161 17621589523895470256
20645477 70 18195244649480777319
20711985 344 17907031576997673663
20871998 184 17911227330654605278
20871998 22 18340208470910987326
21524375 3 17691970783439042381
2334 1 18409730629800168181
23419403 2 17682634624286647300
23552423 10 18187373116175918151
23557571 272 18125439714170664494
241688 4 18265618675702863112
257057 1 18336250250509746099
2748010 2 18337946784034795757
305870 269 17977938308968816545
3071541 236 16680046350663185432
7364860 26 18268995447847513861
81228 2 17905328429206793721

> <PUBCHEM_SHAPE_MULTIPOLES>
263.52
4
3.42
0.76
3.36
2.13
-0.05
-2.33
-0.11
-2.12
-0.34
-0.36
-0.09
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.29

> <PUBCHEM_SHAPE_VOLUME>
147.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$