56694524
  -OEChem-04232419193D

 35 36  0     0  0  0  0  0  0999 V2000
   -0.3962   -2.1908   -0.4704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7433    2.5615   -0.2325 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5205    0.1689   -1.7659 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3533    1.6038    0.0187 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382    0.0320    0.5209 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    0.4216    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5405   -0.8291   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6616    0.2128   -0.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -0.9058   -0.3267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    1.5598   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1187    0.1409   -0.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    0.4783    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -1.9930   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3886   -0.0614    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997    2.9027    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3156   -0.6842    0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -1.9205    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3991    0.0042    1.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8453   -1.5017    0.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0661    1.4221    0.4064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8492    0.4339    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7080    0.4773   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930   -2.9797   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2765    3.7215    0.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4753    2.9403    1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378    3.0566   -0.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -0.6204    0.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3037   -2.8287    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8461    0.8275    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3161    0.1067    1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6805   -0.9445    2.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3977   -1.9949   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622   -2.0745    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9337   -1.5499    0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3582   -2.1519   -0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56694524

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.62
11 0.62
12 -0.15
13 -0.15
14 0.3
15 0.3
16 -0.15
17 -0.15
18 0.3
2 -0.57
20 0.15
23 0.15
27 0.15
28 0.15
3 -0.57
35 0.45
4 -0.48
5 -0.66
6 0.12
7 0.03
8 0.03
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
1 3 acceptor
6 4 6 7 8 9 10 rings
6 6 7 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
4

> <PUBCHEM_CONFORMER_ID>
036116FC00000002

> <PUBCHEM_MMFF94_ENERGY>
57.518

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.395

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17821734939574996282
10967382 1 18411414055565136684
11471102 20 18410289224667274924
11471102 22 18336557074425551505
11543360 7 15719690783294599446
12032990 46 18337673006003541230
12236239 1 17632292393893041383
12251169 10 18343585156976788395
12553582 1 18341604911234657350
13140716 1 18195238052220619352
13675066 3 17775003470764688147
13965767 371 16482232767492207025
14252887 29 18201727215039305694
14787075 74 18041285451780098826
14790565 3 17253721984395759709
15196674 1 18410575054614151592
15309172 13 18272086063343261942
15375462 189 18131063840209848552
15375462 478 17989211425900349137
16945 1 18411693305690798244
1813 80 18129396920800686572
18785283 64 18117557538375293452
200 152 18272644658869543719
20028762 73 18130224977706665959
20645477 70 18261389000684280465
21029758 27 18335143059965806684
21041028 32 18342741771355285504
21267235 1 18411424973546388214
21501502 16 18124592239238622590
22112679 90 17203035400529981125
23184049 59 18343302561029366318
2334 1 17834667571956613980
23402539 116 18341885256139421718
23493267 7 17386556951784597972
23559900 14 16660650690776661854
2748010 2 18124303914253181540
31174 14 18408885169672258477
3286 77 18335143115673494981
465052 167 18410019853024903603
5104073 3 18124584298640593522
58807428 26 18052236678209165168
7364860 26 18340767152152154540
77492 1 17632294609922222725

> <PUBCHEM_SHAPE_MULTIPOLES>
363.44
7.82
2.48
1.01
4.01
1.06
-0.11
-3.42
-1.47
-1.62
0.07
0.88
0.01
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.726

> <PUBCHEM_SHAPE_VOLUME>
203

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$