149686
  -OEChem-05231323213D

 21 22  0     1  0  0  0  0  0999 V2000
    3.8078   -0.2019   -0.4680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4245   -1.6500    0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4876    0.5087    0.2924 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8684    0.2095    0.5103 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3697    1.1624   -0.5060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5224   -0.4362    0.2966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797    0.2881    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    1.3635    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3587   -1.0076   -0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1348    1.1434   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7257   -1.2277   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6137   -0.1522   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2103    0.2929    1.5333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    1.4561   -1.3283 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0753    1.9212   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551    1.4807    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086    2.3786    0.2984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -1.8892   -0.1013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263    1.9807   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1002   -2.2361   -0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6780   -0.3236   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
149686

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.3
10 -0.15
11 -0.15
12 -0.15
13 0.1
14 0.1
15 0.1
16 0.37
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 -0.55
4 0.05
5 -0.05
6 0.63
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000248B600000001

> <PUBCHEM_MMFF94_ENERGY>
29.984

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.3

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412821382676840856
11062470 55 17022618684652844047
11132069 177 18409722980521598728
12897270 3 18412260653316041344
12932764 1 17561070415290492907
13024252 1 17603585236282068363
13380535 21 18341621369164466931
13380535 76 18408884027227035450
14144814 61 18409726244606891105
14325111 11 18410855451596333976
14415576 193 18335143094130275308
15669948 3 18341884221242252807
15775835 57 18409169874590865857
18186145 218 17676485042862059266
190213 19 18060700593611461312
20279233 1 17132110251860190510
20645477 70 18266734689059584207
20871998 184 18130227163791459735
21119208 17 18409450280257805012
21501502 16 18340483344617688667
23402539 116 18342168995296899548
23402655 69 18410290276823752612
23463225 33 18336821988087658818
23552423 10 18263639559294914155
23559900 14 18272646827796204352
3248919 1 18336535045453894139
3312278 4 18411138056524067955
528716 315 18409451409818379479
57096353 35 18337951298008448919
7364860 26 18197495130401872722

> <PUBCHEM_SHAPE_MULTIPOLES>
230.23
6.83
1.44
0.68
2.58
0.08
0.01
-0.85
0.9
-0.41
0.03
0.16
-0.03
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.588

> <PUBCHEM_SHAPE_VOLUME>
130.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$