704076
  -OEChem-04162401433D

 31 32  0     0  0  0  0  0  0999 V2000
    1.9013    2.0118   -0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194   -2.4941    0.2362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7584    0.8989   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297   -1.3303   -0.5343 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3233   -0.5830    0.5175 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4742    0.4592    0.5882 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    0.5247   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2034    1.5023   -0.6450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070   -0.9127   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038    1.1914   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -1.3375    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5091   -0.2504    0.1268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9012    0.2786    0.3727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4077   -0.9921    0.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7745    1.3679    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6414   -0.0815   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7745   -1.1717   -0.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1413    1.1882    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0665   -0.2696   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2046    0.6069    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2194    0.7919   -0.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224    1.4647   -1.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4523    2.5200   -0.3263 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6492   -1.5825   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9458   -1.0256   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7605    1.3405    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7622   -1.8640    0.0163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3976    2.3630    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1453   -2.1687   -0.3533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7791    2.0649    0.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7193    0.7694   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 19  1  0  0  0  0
  3 31  1  0  0  0  0
  4 19  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
704076

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
2
3
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.51
11 0.51
12 0.45
13 0.1
14 -0.15
15 -0.15
16 0.09
17 -0.15
18 -0.15
19 0.63
2 -0.57
26 0.4
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.5
4 -0.57
5 -0.49
6 -0.46
8 0.06
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_CONFORMER_ID>
000ABE4C00000001

> <PUBCHEM_MMFF94_ENERGY>
61.3406

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.745

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18411982468316148717
10616163 171 18342459300041270166
10968037 39 18413390955590723133
11089746 13 12396301490696152198
11471102 20 18335423478485907872
12107183 9 17691691086552172297
12236239 1 18272371970636245796
12788726 201 17703801288209895513
13167823 11 18343019982209124463
13533116 47 18342737399146825034
14528608 73 18409171034464112100
14576447 43 18412263926466288142
15183329 4 18409446956164341837
15196674 1 18411419488318983877
15242433 33 18412263947498155943
17834072 33 18411699902275183807
18186145 218 17676479566794568227
18681886 176 18273212011243506306
200 152 18202001036273213281
20369508 70 17846493759905610584
20612939 158 18260275157288812084
20645477 70 18412829058237034110
21267235 1 18412554193024892806
221357 26 18335698325837866997
22289505 5 18333725797793380980
23402539 116 18272929423601448565
23402655 69 18409732876294865340
23559900 14 18340762740640421753
2871803 45 18334860502683470574
29717793 49 18060143111346587012
300161 21 18412820296028619656
3004659 81 18409449159503572594
34797466 226 16916792928933299512
3545911 37 18408324405988936176
4214541 1 18411983524936242753
465052 167 17845939627504178287
474 4 17749958872554468236
5104073 3 18412546487626529585
5281201 14 18040433261322054404
542803 24 17385443232505019269
58051976 100 18412544353054448863
67856867 119 18339073908450741176
7495541 125 17775562074021373584
77779 3 18410013225647201073
9709674 26 18411428288723310834

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
13.01
1.85
0.7
6.06
0.22
-0.01
1.09
-2.42
-1.19
-0.03
-0.05
-0.02
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
765.392

> <PUBCHEM_SHAPE_VOLUME>
195.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$