105020
  -OEChem-10091909283D

 32 36  0     0  0  0  0  0  0999 V2000
   -3.9368   -1.9588    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6054    0.1171   -0.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7670   -0.1493   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801    0.0265   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1103    0.9717    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2475   -1.4656   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5226    0.7466    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -1.0951   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0036   -0.5744    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4936    2.2513    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1183   -2.5632   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8800    2.4251    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -2.3813   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1285    1.4890    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4350   -0.9028   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5021    1.8523    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -0.8357   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    0.3817   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8277    1.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4028    0.3273   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5293   -2.6794   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1031    3.1593    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7287   -3.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783    3.4378    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428   -3.2587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5692    2.4837    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1127   -1.7539   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    2.8735    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    0.5197   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    2.5230    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 18  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
105020

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
10 0.09
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.18
19 0.48
2 -0.57
20 -0.15
21 -0.14
22 0.56
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
7 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
6 3 4 5 8 12 14 rings
6 3 4 6 9 13 15 rings
6 3 5 6 7 10 11 rings
6 4 8 9 16 17 20 rings
6 7 10 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00019A3C00000001

> <PUBCHEM_MMFF94_ENERGY>
74.3354

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411702131621998023
10906281 52 18263662756840313784
10967382 1 18410573955466481696
11471102 20 18410853261147104366
11578080 2 16952236621792372831
12011746 2 18410296904348277758
12107183 9 17692254036811620217
12236239 1 17775003479660603689
12403259 226 18339356487012546153
12592029 89 18409451379558449506
12838862 33 18339060667177330712
13140716 1 17978231891278811394
138480 1 18050286968898751498
13862211 1 18410289173444386258
14341114 176 18410863152831352921
14790565 3 18337117885960675636
15196674 1 18410855477329136486
15442244 35 18267585702215859817
15536298 74 18341895177466051726
1601671 61 18410856547129505512
16945 1 18122344855030865636
17492 89 18411700989182419879
1813 80 17167867439163027844
19591789 44 18339079396954338374
200 152 18131628993834952941
20028762 73 18129658737322758855
20645477 70 18342739576674132382
20905425 154 18196655094959400916
21267235 1 18411427180463122646
21279426 13 18266741273006637124
21421861 104 17825102602215215242
221490 88 18336553793081255675
23227448 37 18341893034436127231
2334 1 18410855456075950018
23402539 116 18343013423857367158
23558518 356 17684927295204182978
23559900 14 18412257371882360776
2748010 2 18410858772159902806
3004659 81 18260833666578235198
335352 9 18410573959397511031
34934 24 18338793420804435231
350125 39 18410295847491365269
3545911 37 18410293610066299837
3680242 22 18262516962307405082
4214541 1 18410855438954369441
474 4 18040441018069783892
5104073 3 18410573985167289346
59755656 215 18409167684109962007
6138700 20 18338239259256512966
7364860 26 18412825767785267207
9709674 26 18410017645216599539
9981440 41 17400075769513771560

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
9.38
2.75
0.61
4.05
0.22
0
-0.6
0
-0.71
0
-0.04
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1036.834

> <PUBCHEM_SHAPE_VOLUME>
222.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$