75787
  -OEChem-05102409073D

 20 20  0     0  0  0  0  0  0999 V2000
   -2.7104    1.0899    0.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -2.0061   -0.1311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.0606   -0.4979 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1606    0.3297    0.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8276    0.1607    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823    0.3302    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3281    0.9397    0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290   -1.2277   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -1.0582   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252   -1.8371   -0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1273    0.8168    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9594    0.4015    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779    2.0228    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222   -1.5963   -0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6159   -2.9179   -0.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939   -0.1343   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7479    1.1594    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0863   -0.2524    0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5804   -2.9398   -0.1908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745    2.4949   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
75787

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 0.63
12 0.28
13 0.15
14 0.15
15 0.15
19 0.45
2 -0.53
20 0.5
3 -0.65
4 -0.57
5 0.09
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0001280B00000001

> <PUBCHEM_MMFF94_ENERGY>
42.3243

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 21 18339375135733944203
13380535 76 18411134753451753955
14325111 11 18411700959338311393
14897335 6 18341888602140283359
15775835 57 18261678189475320700
161256 15 18192995919993104486
16945 1 18409452483296407414
18186145 218 18271251500032399541
193761 8 18338801220528855007
20645477 70 18269269068072988415
21040471 1 18340486758968814002
21501502 16 18411414046664270999
23235685 24 18411693296626109913
23402655 69 18270668785151211309
23463225 33 18335134306484600312
23552423 10 18409166627527265182
241688 4 17115797617856203195
2748010 2 18411145731398757639
5084963 1 18057882442314652515
528862 383 18335696096633529347
528886 8 18411694404685318488
53812653 166 18201432614262418841
7364860 26 18201157642114412678

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.72
1.93
0.62
2.4
0.5
0
-1.72
0.29
-0.76
-0.19
-0.06
-0.03
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.871

> <PUBCHEM_SHAPE_VOLUME>
125.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$