5281612
  -OEChem-04192415103D

 34 36  0     0  0  0  0  0  0999 V2000
   -0.5318    0.6494   -0.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7848   -1.6685    0.1154 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7620    0.0110    0.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4798   -2.9141    0.2560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6154    3.0552   -0.3457 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1637    2.0440    1.0474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6320   -0.5668    0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -0.5470    0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032    0.6163   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260   -0.3975    0.0548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9049   -1.8387    0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4306   -1.7495    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -0.5406    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5686    1.8359   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    0.7641    0.5591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4325   -1.4171   -0.4569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9633    1.8665   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6914    0.6808   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    0.9053    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4057   -0.1147    0.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8202   -1.2760   -0.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3478    0.6020   -1.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1096   -2.6819    0.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0038    2.7608   -0.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6093    1.5682    0.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0146   -2.3273   -0.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7786    0.7034   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392   -2.0727   -0.8679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2190   -2.4511    0.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5741    2.8914   -0.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1314    1.9577    1.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9556    1.6109   -1.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1606   -0.0197   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4276    0.6680   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 11  2  0  0  0  0
  5 17  1  0  0  0  0
  5 30  1  0  0  0  0
  6 19  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  1  0  0  0  0
 15 25  1  0  0  0  0
 16 21  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281612

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.16
10 0.03
11 0.47
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.53
20 0.08
21 -0.15
22 0.28
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.36
30 0.45
31 0.45
4 -0.57
5 -0.53
6 -0.53
7 0.09
8 0.05
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
6 1 7 8 9 11 12 rings
6 10 15 16 19 20 21 rings
6 7 9 13 14 17 18 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>
36

> <PUBCHEM_CONFORMER_ID>
0050974C00000001

> <PUBCHEM_MMFF94_ENERGY>
77.007

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18338499903483401370
10411042 1 17904486547668525651
10498660 4 18335976463825422445
10608611 8 18341609339076920560
10646746 165 18409445873405081338
11315181 36 17822012042501527766
11595378 159 17240754043636036004
12107183 9 17828755154173356922
12173636 292 18337104575850977765
12236239 1 17385722508785606314
12390115 104 18270411486160495593
12403259 415 18273492403429704536
12596602 18 16443351995966378136
12616971 3 13830132823189842618
13140716 1 18046353208700290755
13544592 145 18269282270248769798
14790565 3 17764033467451676801
15042514 8 18191872438812986091
15196674 1 18410292467278107382
17844677 252 18411423946532252856
200 152 17132116840166209178
20510252 161 18342175562185740369
20645477 56 18409168796675276873
20645477 70 17346325851995882742
21033648 29 18202270425117196376
21065198 57 18411417328156246850
21236236 1 18412262835745022543
21267235 1 18336835302802975875
21279426 13 18268996375740084038
21421861 104 17605825925100223386
21709351 56 18272366503665143884
22122407 14 15285364990061633181
221357 26 18202561778344601000
22289505 5 18201720609885772852
2297311 6 18340496650267953775
23227448 37 18341046401955640805
23402539 116 18411694378915501855
23402655 69 18201154360822370788
23557571 272 18341620334177341668
23559900 14 18343298180553166672
283562 15 18409445882997686819
3004659 81 18335424509753273926
335352 9 18194399996452947142
34797466 226 18059308655415493820
350125 39 18410298037940354585
3545911 37 18413392037991066432
4073 2 18186526522978677802
4214541 1 18411418405855285088
474 4 17023755648938994428
495365 180 17560785637884897578
5104073 3 18409165476433657299
5283173 99 18412261714046648904
542803 24 17676489454051844214
59755656 215 18341616984540863222
6327066 14 17970903367935583277
633830 44 18199457767341924205
77779 3 18412261722641565696
9709674 26 18342461438866262399

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
12.81
2.49
0.76
9.57
0.13
-0.02
4.37
-1.73
-2.92
0.07
0.65
0.14
0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.585

> <PUBCHEM_SHAPE_VOLUME>
221.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$