901348
  -OEChem-04252417113D

 30 33  0     0  0  0  0  0  0999 V2000
   -3.7313    2.2429    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5363    0.5858   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -0.0059    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8747    2.7548    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4877    2.5181   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8956   -0.7669   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -1.0504    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4724    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    1.2142   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    1.3470    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.6185   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0515   -1.7887   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7010   -2.3777    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888   -3.1132   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7563   -3.4064   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6204    0.3305    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224    0.3316   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8913   -0.2444    1.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -0.2435   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276   -0.5314    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2153   -0.2620    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1188   -1.6472   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7593   -2.6241    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -3.9237   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0855   -4.4418   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1372    0.5479    2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1408    0.5498   -2.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3851   -0.4690    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888   -0.4674   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5170   -0.9795    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
901348

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.71
11 0.05
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.33
20 -0.15
21 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
4 -0.34
5 -0.34
6 -0.02
7 0.12
8 0.1
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 3 donor
3 2 4 8 cation
3 2 5 9 cation
5 2 4 5 8 9 rings
6 11 16 17 18 19 20 rings
6 2 3 6 7 8 10 rings
6 6 7 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000DC0E400000001

> <PUBCHEM_MMFF94_ENERGY>
58.5409

> <PUBCHEM_FEATURE_SELFOVERLAP>
43.221

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18198035103023378034
10411042 1 17978229683666309475
10616163 171 18410296934571914790
10693767 8 17986371318947430551
10967382 1 18194402186880687651
11582403 64 16620047762700093600
116883 192 18197497548278264255
12236239 1 17748830679340707276
12553582 1 18121787393734983934
13140716 1 18339927133721227697
13538477 17 18260547827392512284
13544592 145 18130232549632527702
13583140 156 14476701722435734583
138480 1 16825589186168905411
1420 336 18265051525340075907
14223421 5 17981883361015866824
14790565 3 18267038171190841161
15042514 8 18408606958971023683
15309172 13 18338526222462845913
15415430 112 18337121154366841364
16752209 62 18336539495135179123
16945 1 18410855503447171335
17804303 29 18341334482375794177
19591789 44 18123475968659032827
20028762 73 18129946797264828471
20261772 1 18337687389738207291
20510252 161 18271809059321693360
20600515 1 18341888585230063224
20645476 183 18040727964776755518
20871999 31 18337964484027422532
20905425 154 18270403759219151990
21634736 98 18044380650205768588
22182313 1 18267884795618170399
23184049 29 18122340443656334506
2334 1 17617940674531758467
23402539 116 18342728590411461836
23557571 272 18271246140229686392
23559900 14 18343306934213305372
23728640 28 18409445881969045315
2748010 2 18122898991637672525
3084891 72 18340485547946396045
3091708 16 9200000268424421083
352729 6 18410864243531655941
43471831 8 18120936105330516403
465052 167 17824003280051193035
54173680 148 18338236084489444275
58807428 26 18267024951417602235
602551 16 18412258429124394914
7364860 26 17692528914586850623
77492 1 17676205775730575840
81228 2 18267018538773018211
9709674 26 18272374165950278830

> <PUBCHEM_SHAPE_MULTIPOLES>
385.8
6.71
3.41
0.91
4.84
1.11
0
0.3
0
-3.69
0
1.02
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.075

> <PUBCHEM_SHAPE_VOLUME>
201.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$