54683792
  -OEChem-05072408193D

 31 32  0     0  0  0  0  0  0999 V2000
    0.3087    3.2799    0.1824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0488    2.3515   -0.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8665   -2.1356   -0.0725 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8524    0.2496   -0.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6742   -0.6174   -0.1554 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6853   -1.3843   -0.3709 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4273    0.1085    0.2394 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -0.3678   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1468    0.9143   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2181   -1.9540    0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6144    1.2116    0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -1.2088   -0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    2.0059    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    0.4112   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    1.7921   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.6559   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1253   -2.3530    1.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8295    0.3524    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708   -2.7156   -0.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914   -1.9388   -0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8430    2.6033   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -3.3741   -0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -2.4998   -1.8390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2514   -3.0930   -1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6240   -1.6207    2.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0845   -2.4317    1.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -3.3245    1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3976    0.3742   -0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9498    1.3095    1.0769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2186   -0.4512    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844    3.2357    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54683792

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.3
11 0.62
12 0.69
13 0.08
14 0.62
15 -0.14
16 0.3
18 0.3
2 -0.57
21 0.15
3 -0.57
31 0.45
4 -0.57
5 -0.47
6 -0.47
7 -0.42
8 0.22
9 0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 8 9 13 14 15 rings
6 6 7 8 9 11 12 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>
3

> <PUBCHEM_CONFORMER_ID>
0342689000000001

> <PUBCHEM_MMFF94_ENERGY>
64.4993

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411703162250287445
11132069 177 18341331171029991912
12382932 28 18341041948232823296
12553582 1 18409726266023692243
13140716 1 18122061176250882696
13221675 6 18411422838288025286
14178342 30 18125427855111748360
14251711 518 18339353162623359030
14790565 3 18266478652826475692
15196674 1 18340209720693463092
15375462 189 18333733511369781402
15490181 8 17619908357710541156
15775835 57 18410583897951807579
16945 1 18338228370606770453
193761 8 18411417345088131229
21267235 1 18339654450099589903
21501502 16 18337389331676306447
22112679 90 18269250461758008922
22344851 341 18268987768562163488
22445834 79 18335422361198325203
2334 1 18411135792691116036
23419403 2 15471328754389376807
23463225 33 18337392625805465683
23552423 10 18264207091920073629
23559900 14 17983580698581126318
2748010 2 18340205168054451292
2897 32 18265614462461199884
335352 9 18412267241727509917
34934 24 18410005537655728208
352729 6 17690278209789768556
7364860 26 18341333310329990998
7832392 63 18341896320069816267

> <PUBCHEM_SHAPE_MULTIPOLES>
332.01
4.9
3.34
0.83
0.97
0.36
-0.16
-0.47
-0.65
-0.31
-0.02
-0.23
-0.49
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
709.587

> <PUBCHEM_SHAPE_VOLUME>
183.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$