736172
  -OEChem-06042102433D

 24 24  0     1  0  0  0  0  0999 V2000
   -2.2866   -1.5554   -0.6218 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3869    0.4162   -1.7516 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5419    0.7536    0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -0.2193    1.8048 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3427    0.0305 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5802    0.6747   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0609    0.6507   -0.3837 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1748   -0.4618   -0.4991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    1.8337    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -0.4392   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    0.7199    0.1171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351    1.8564    0.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7531   -0.4048    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4966   -2.4820    0.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    1.6183   -0.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -1.3687   -0.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    2.7269    0.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9133    2.7658    0.7613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3460    0.5442   -1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -2.0074    1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5407   -2.8772    0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0970   -3.3121    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    1.6347    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9898   -0.9136    2.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 13  1  0  0  0  0
  4 24  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 18  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
736172

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
15
7
11
14
12
8
3
4
10
6
2
16
9
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 0.08
11 0.08
12 -0.15
13 0.66
14 0.28
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.68
23 0.45
24 0.5
3 -0.53
4 -0.65
5 -0.57
6 -0.14
7 0.48
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000B3BAC00000001

> <PUBCHEM_MMFF94_ENERGY>
38.1872

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.663

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18060135483126005309
12382932 28 18342734117728410050
12553582 1 18051979409162024407
12932764 1 17603299349762197068
13083527 12 17194283416616031511
13538477 17 18335145288526208596
14115302 16 18333449828864218061
16945 1 18342183232633691061
17804303 29 18055915386232828038
19786989 88 15430613877488779420
20361792 2 17023458630422683666
20645476 183 18041863773320830325
20715346 28 17418098753498373092
20871998 184 18131349726033660887
22445834 79 18116146675861751378
232386 152 18410571794976606150
23402539 116 18129930179708903245
23552423 10 18118971540234960189
23559900 14 18343299228952175308
23598294 1 18339376265241764811
2748010 2 18128252487973220549
3071541 236 18338794520817300905
369184 2 17060041623771886144
6338986 31 17841973770640970567
74978 22 18408604768432149205
77492 1 18040722450276273612
81228 2 18201726111216944921

> <PUBCHEM_SHAPE_MULTIPOLES>
258.77
5.15
2.05
1.06
1.1
0.52
-0.03
1.78
-0.5
-1.54
-0.29
0.83
0.04
-0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
539.331

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
