181581
  -OEChem-04262409583D

 21 21  0     0  0  0  0  0  0999 V2000
   -0.6842   -2.6479   -0.1406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871    2.4003    0.1298 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0327    1.3150   -0.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8670   -0.7206    0.4932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3924   -0.2764    0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -1.3912   -0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    0.9978    0.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3365    1.1570    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -1.2319   -0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1533    0.0423   -0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -0.4163    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9046    0.5099   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521    0.2620   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3469    1.8824    0.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2386   -2.0911   -0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292    0.1601   -0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4064   -1.3365    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6054    1.4308   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4048   -3.2873   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1789    3.0538    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    1.2002   -0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  3  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
181581

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.15
11 -0.18
12 -0.14
13 0.71
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.45
2 -0.53
20 0.45
21 0.5
3 -0.65
4 -0.57
5 0.03
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
13

> <PUBCHEM_CONFORMER_ID>
0002C54D00000001

> <PUBCHEM_MMFF94_ENERGY>
33.351

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18343016726945940320
12173636 292 18411695495633632476
12716758 59 18342450473782600570
12932764 1 17703505601407752906
13024252 1 11963381960472506303
13380535 76 18340765953323535623
14144814 61 18408322198597188288
14325111 11 18410293592754516376
14614273 12 18262232206244679325
14897335 6 18267298738413350101
15442244 35 18335980870704129992
15669948 3 18340764965776352734
15775835 57 18334016055709062840
16945 1 18341044215949292091
18186145 218 18058742281813779468
20510252 161 18272093807258746801
20645477 56 18412828005780090448
20871998 184 18200318856492288239
21524375 3 18337667495481203737
23402539 116 18342728655046935519
23463225 33 18335415717205911906
23559900 14 18130785613024959738
2748010 2 18268159656055049527
305870 269 18191304883973634571
3071541 12 17764876788426747407
43471831 8 18335979783671936979
6333449 129 18413669127769316053
7364860 26 17910392788470776783
93112 12 18410858793587260068
9709674 26 18342181085345546934

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
6.41
2.03
0.64
6.21
0.25
0
-1.84
0.26
-1.5
0.05
0.09
-0.01
-0.42

> <PUBCHEM_SHAPE_SELFOVERLAP>
514.202

> <PUBCHEM_SHAPE_VOLUME>
137.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$