54685656
  -OEChem-05072423203D

 32 33  0     0  0  0  0  0  0999 V2000
   -0.7093   -2.0760    0.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7437    2.6828   -0.0102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8450    0.9517    1.1708 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3027    1.5954   -0.0889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -0.3492   -0.7635 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298    0.3657   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -0.8423    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8188    0.3356    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -0.8264    0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0880    1.6386    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4333    0.3340   -0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -2.0529    0.1048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0405    2.8499   -0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2923    0.3551    0.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1304   -0.8739   -0.1353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4377   -2.0680   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3356   -0.4771   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8764   -1.5431    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    1.2420   -0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -3.0088    0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5894    2.8471   -1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    2.9666    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3679    3.7123   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133   -0.8782   -0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9751   -3.0112    0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323   -0.7974   -1.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7956    0.4901   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5587   -0.7298   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.9762    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4172   -2.5149   -0.1625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6714   -1.2992    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9594   -1.6421   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 29  1  0  0  0  0
  2 10  2  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54685656

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
2
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.62
11 -0.15
12 -0.15
13 0.3
14 0.62
15 -0.15
16 -0.15
17 0.3
19 0.15
2 -0.57
20 0.15
24 0.15
25 0.15
26 0.37
29 0.45
3 -0.57
4 -0.48
5 -0.73
6 0.12
7 0.03
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 6 7 8 9 10 rings
6 6 7 11 12 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
7

> <PUBCHEM_CONFORMER_ID>
03426FD800000001

> <PUBCHEM_MMFF94_ENERGY>
47.4248

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.472

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202562865546066943
10967382 1 18338237175722295832
11132069 177 18198619934991263122
11471102 20 18408320012353352606
11680986 33 18192153913113943843
11806522 49 18410854364932723798
12032990 46 18410293601286610575
12236239 1 17989490732219190619
12553582 1 18337963294121112034
13140716 1 18265335204083305144
13862211 1 18408884006453818898
14251717 144 18410008857771060094
14576447 43 18342450491215956703
15196674 1 18411136900755690092
15477762 27 18411417319360532014
15536298 74 18272367607070870392
15848700 24 18411695457437641638
16945 1 18408610262122504104
17357779 13 18188195533894150989
18186145 218 17821999913909483887
193761 8 18049728717628651794
200 152 18272366486511712959
20645477 70 18262513814133065823
21029758 11 18411978036084089504
21267235 1 18412271622831859566
21501502 16 18193561056480479176
21634736 98 18341609360304097222
221357 26 18336248091022022069
221490 88 18191308371777508659
2334 1 17905051700628004368
23402539 116 18339636716580395486
23559900 14 18339635741316565440
2748010 2 18048608311021858512
2871803 45 18335978683959355351
5104073 3 18342173315422232746
602551 16 15410604947785764335
7364860 26 18341329006762236976

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
7.64
2.72
0.74
5.87
1.17
-0.01
-3.88
0.94
-1.4
-0.03
0.42
0.02
-0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.677

> <PUBCHEM_SHAPE_VOLUME>
189.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$