91528
  -OEChem-04262420573D

 22 22  0     1  0  0  0  0  0999 V2000
    2.4181    0.4287    1.7306 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -0.2174   -1.8618 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1544    2.0112   -0.1764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4676   -0.4377   -0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -0.2427    0.4995 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6450   -0.2906    0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8650    0.4714   -0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778    0.8932    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142   -1.5194    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.8482   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3960   -1.5644    0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187   -0.3805   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152   -1.2634    0.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5498    1.5144   -0.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420    0.4808   -0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    1.8581    0.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5342   -2.4507    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8968   -2.5285    0.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    0.4114    1.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317    0.2564   -2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0952    1.7927   -0.2944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7483   -1.3689   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 14  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 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
91528

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
9
6
2
8
5
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.08
11 -0.15
12 0.08
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.68
20 0.4
21 0.45
22 0.45
3 -0.53
4 -0.53
5 0.42
6 -0.14
7 0.28
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 donor
1 4 donor
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0001658800000001

> <PUBCHEM_MMFF94_ENERGY>
26.9949

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18409722950757436837
12423570 1 17264971079089850426
12524768 44 18054226802122277905
12716758 59 18342179929613734918
12897270 3 18409454712468947110
12932764 1 18060415811330721091
13380535 21 18125170342258423313
13538477 17 17822849896047573890
15310529 11 14836124381390153139
15775835 57 17241052101570712532
16945 1 18409444817054233635
19786989 88 16773217613402541816
20201158 50 17704080603050060510
20645464 45 17988911297553618034
20645476 183 17531532086797352582
21040471 1 18337666404206063330
22802520 49 17631741439298221376
23552423 10 18043810888017900179
23559900 14 18128819647785928182
2748010 2 18194116318268523303
3248919 1 17676485029692347018
369184 2 18130492106890122995
5084963 1 18273221893156067816
53812653 8 18260553324612950005
8030462 33 18259703397782395050

> <PUBCHEM_SHAPE_MULTIPOLES>
223.48
4.52
1.5
1.09
0.27
0.12
-0.08
0.47
-0.75
-0.98
0.02
1.22
0.03
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
463.615

> <PUBCHEM_SHAPE_VOLUME>
128

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$