46926249
  -OEChem-04232416293D

 25 26  0     0  0  0  0  0  0999 V2000
   -2.8656   -1.1973   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5657    2.8937   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9755    0.1374    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8501   -0.9602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    0.8663    0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    1.2913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5808   -1.2322    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6075    0.8558   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -0.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    1.6689   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7542    0.1490    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6799   -0.5382    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -2.3511   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772    1.5034    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7282   -2.6067   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1891    2.2615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -2.8330   -0.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251   -2.8332    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3182   -2.4445   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    1.1796   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983    2.5931    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6272    1.1768    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7337   -3.0390   -0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214   -2.9606    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -2.9589   -0.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4  9  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 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 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
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46926249

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.62
11 0.69
12 0.66
13 0.3
14 0.3
15 0.28
16 0.37
2 -0.57
3 -0.57
4 -0.47
5 -0.42
6 -0.54
7 -0.62
8 0.12
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
02CC09A900000001

> <PUBCHEM_MMFF94_ENERGY>
48.885

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.489

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338517409057702119
11132069 177 18411415103310414144
12032990 46 18339366391127788566
12382932 28 18412824672626707216
13140716 1 18411416211068935976
13380535 21 18340215085239387094
13380535 76 18268987600852645359
15442244 35 18121779422407311114
16945 1 18338797806135011876
193761 8 18266458698449830374
19591789 44 16606615471102724372
20588541 1 18342176613883294581
20871998 184 18202002139926853823
21501502 16 18338232670069688642
221490 88 17399233539501772819
2334 1 18410575110665212131
23402539 116 18269545186471327718
23463225 33 18409450284294244358
23552423 10 18333736814204815526
23557571 272 18272381870799620518
23559900 14 18342172220991288552
2748010 2 18412260661900714229
3312278 4 18411139129959793816
528886 8 18411694357472469649
54173680 148 18410576158494768643
7364860 26 17836930366491100449
8809292 202 18336270033219003170

> <PUBCHEM_SHAPE_MULTIPOLES>
271.16
5.03
2.8
0.57
1.42
0.34
0
1.15
0
-1.42
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
582.354

> <PUBCHEM_SHAPE_VOLUME>
149.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$