73697
  -OEChem-05092404573D

 20 20  0     0  0  0  0  0  0999 V2000
   -4.0296   -2.2459    0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0301    2.2457   -0.0013 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0296   -2.2458   -0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0299    2.2458    0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081    0.0000    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.0001   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725   -1.2668   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -1.2668   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    1.2668   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    1.2668   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    0.0000    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.0000   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4535   -1.2384    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4536    1.2384   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.2384   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4535    1.2385    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1784   -2.2254   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785    2.2253   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785   -2.2254   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    2.2254   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  3  0  0  0  0
  2 14  3  0  0  0  0
  3 15  3  0  0  0  0
  4 16  3  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  2  0  0  0  0
  7 17  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 18  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73697

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 0.13
12 0.13
13 0.49
14 0.49
15 0.49
16 0.49
17 0.15
18 0.15
19 0.15
2 -0.56
20 0.15
3 -0.56
4 -0.56
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00011FE100000001

> <PUBCHEM_MMFF94_ENERGY>
41.3196

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18340478985315807327
10608611 8 18410572889935063489
11132069 177 18338792329893324233
11405975 8 18410575037423720323
11806522 49 18264486372374354271
12032990 46 18410577283686704743
13140716 1 18410575041713406225
13296908 3 18410855460133508006
13675066 3 18131341986697869522
14289901 80 18338797917629841723
14325111 11 18410575093253052480
15196674 1 18410575084663078913
15442244 35 18410575054840946490
15536298 74 18412545409916758916
17492 89 18410856572546719406
18186145 218 17821725005426150222
19422 9 18410576188469771431
20281475 54 18410573989451706188
20510252 161 18342742957177170385
20645477 70 18342174436440442398
21065198 57 18338797818845593610
21267235 1 18410582785540044770
21501502 16 18410575088958046211
21618674 54 18410572911562809356
221490 88 18409736157671290322
22959321 4 18410856568377651082
23402539 116 18340480071995118550
23463225 33 18410856534181391126
23559900 14 18342453687109175738
335352 9 18194683670151823807
4214541 1 18410855438700850049
5104073 3 18410855455833195441
58051976 100 18338798905509509462
633830 44 17023193699132645392
7364860 26 18413388735889112074
77779 3 18410857663446391150
9709674 26 18335707177860376954

> <PUBCHEM_SHAPE_MULTIPOLES>
309.35
8.44
2.45
0.6
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.392

> <PUBCHEM_SHAPE_VOLUME>
163.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$