54703377
  -OEChem-04262417163D

 22 22  0     0  0  0  0  0  0999 V2000
    2.0482    2.1158   -0.1648 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.4289   -1.3608   -0.9449 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382   -1.4831    0.1378 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8876   -0.1412    0.9176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4398    0.6443   -0.0502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0715    0.3715   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635   -0.1763    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    1.4143   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6262   -0.9453    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    1.1405   -0.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7412   -1.2191    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5044   -0.2633    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815   -0.5321    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8397    0.4348   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5110    2.4385   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2784   -1.8041    0.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713   -2.2506    0.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    1.6284   -0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    1.0023   -0.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    1.1133    0.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459   -0.3033   -0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3805   -1.5974   -0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  1   1  -1
M  END
> <PUBCHEM_COMPOUND_CID>
54703377

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.83
10 -0.17
11 -0.15
12 0.57
13 0.63
14 0.06
15 0.15
16 0.15
17 0.15
18 0.37
2 -0.65
22 0.5
3 -0.57
4 -0.57
5 -0.55
6 0.12
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
3 2 4 13 anion
6 6 7 8 9 10 11 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>
7

> <PUBCHEM_CONFORMER_ID>
0342B51100000001

> <PUBCHEM_MMFF94_ENERGY>
51.5387

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17989488502355859934
11132069 177 18411979161275694443
11401426 45 18410285909100163435
11471102 20 18410008840712516741
11543360 7 15285653121752595099
12032990 46 18411423886228396942
12932764 1 17313372440422870283
13675066 3 18131348613863776403
13690532 89 18409165476576087730
13922767 16 18411976975021296297
14115302 16 17095530586726046978
14251717 144 18411698798595234695
14252887 29 18273219672769070338
14325111 11 18337110180662128717
14344429 50 18259984886018443596
14911166 2 18334864896018458598
15536298 74 18341895229063915416
16945 1 18335706000912308464
18175812 5 18187365458697466391
18186145 218 17967809474962588679
18522853 276 18341891883458504345
200 152 18059848472669491349
20201158 50 18408041788793745379
20645477 70 18411135861838016791
20871998 22 18341052904699624590
21501502 16 18193835079103609286
21501925 9 18411694404769811912
221490 88 18263654024792200851
22959321 4 18337392759450624803
23402539 116 18342727516379539342
23402655 69 18411136935495431757
23463225 33 18408602573693044925
23559900 14 18411420601253694166
2748010 2 18191030207872007762
5104073 3 18337112371290571001
7364860 26 18270401723599708704
8809292 202 18186525431861630291

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
7.45
1.6
0.69
4.98
0.36
0.01
-1.22
-0.18
-0.53
0.12
-0.35
-0.07
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
546.86

> <PUBCHEM_SHAPE_VOLUME>
145.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$