70346
  -OEChem-09032120103D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.5640   -2.7062   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8862    1.3810   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -0.0291   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5561    1.3887    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.6804    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8954    1.0983    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934   -1.1495    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5964    0.6494    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096   -0.6832    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119   -1.4805    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8214    0.7552    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.0279    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4787    2.8455   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0651   -1.3614    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    2.0720    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601   -2.1261   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0570    3.1761    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4718    3.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0565    3.1757   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6281   -1.0488    0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595   -2.4487    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246   -1.0547   -0.8887 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 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  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 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70346

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.62
11 0.69
12 0.69
13 0.3
14 0.3
15 0.37
16 0.37
2 -0.57
3 -0.57
4 -0.47
5 -0.42
6 -0.54
7 -0.54
8 0.22
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 donor
1 7 donor
5 6 7 8 9 12 rings
6 4 5 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
5

> <PUBCHEM_CONFORMER_ID>
000112CA00000001

> <PUBCHEM_MMFF94_ENERGY>
42.6702

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.686

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18266741272821903399
11132069 177 18341890771067158432
11206711 2 18409162242634324447
12032990 46 18338523035465223658
12423570 1 7820312689491548671
13380535 76 18266455412841975519
14325111 11 18410573959619063168
14614273 12 18044653101082001477
16945 1 18122907796109515751
193761 8 17834394514757016263
20510252 161 18343865511125303800
20871998 184 18273216404172195439
21029758 11 18270674398014109681
21029758 27 18116162232159470165
22802520 49 17986128321954833686
2334 1 18410856589957768229
23402539 116 18271514385979333135
23402655 69 18196637524739245461
23463225 33 18335420145016370730
23552423 10 18044093686092022484
23559900 14 18343302553510141484
241688 4 18410854373707346497
2748010 2 18411136935358080157
43471831 8 18334854961722718954
528886 8 18339073805038820409
53812653 166 18342735191475469913
54173680 148 18265053711642317082
6333449 129 18412541007295777128
7364860 26 17837212945142589312

> <PUBCHEM_SHAPE_MULTIPOLES>
250.58
4.46
2.53
0.57
2.09
0.59
0
-0.57
0
-1.21
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
541.078

> <PUBCHEM_SHAPE_VOLUME>
135.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$