644464
  -OEChem-04242415553D

 30 32  0     0  0  0  0  0  0999 V2000
   -4.0013   -1.4553   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -1.4554   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    2.2907    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7155    0.1787    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7156    0.1787    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    1.5102    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1320    1.5103    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -0.8347    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6968   -0.8348    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814    1.8813   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.8814   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0504   -0.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0504   -0.4792   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4347    0.8594   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.8596   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5433   -2.8058   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5433   -2.8059    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0002    3.3013    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3409   -1.8578    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409   -1.8579    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7814    2.9240   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    2.9240   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4902    1.1212   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4901    1.1214   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9804   -3.0411   -0.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4307   -3.4474   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9811   -3.0409    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9803   -3.0412   -0.9095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -3.0407    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306   -3.4475   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 13  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
644464

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 -0.15
15 -0.15
16 0.28
17 0.28
18 0.27
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 0.03
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0009D57000000001

> <PUBCHEM_MMFF94_ENERGY>
57.3053

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.7

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18412830204492324094
10967382 1 18194401319043982342
11769659 78 18410854364911670212
11806522 49 18264205983665536909
12032990 46 18410858758663162049
12555020 224 18193265309343333623
13140716 1 18342177721884584993
13296908 3 18410573989446463916
14576447 43 18268709600509875542
14965852 173 18412263913359931153
15196674 1 18410573985151581060
15442244 35 18339644434314801520
15536298 74 18413669102273961856
16945 1 18267867168392132872
17492 89 18410574002337491586
17804303 29 18268997496515395524
18186145 218 17676202450930114037
19141452 34 18339364063513892545
19422 9 18410579487004719717
200 152 18059847398880376645
20281475 54 18410579487009981484
20645477 70 18335693992389931959
21267235 1 18410865355733045635
21501502 16 18410862061498573252
21501925 9 18411128160813909904
221490 88 18408610287755170898
2334 1 18411136969464844701
23366157 5 18113620097337131564
23463225 33 18411702067102328724
23559900 14 18340198610082540808
2748010 2 18411131441852659788
2871803 45 18261947548523232583
335352 9 18194683653167438749
5104073 3 18413388730650062560
54173680 148 18339080380581178313
5902787 121 18337667504155677410
633830 44 16732992993812367412
7364860 26 18413386553777181192
8809292 202 18335144150354580923
9709674 26 18335143128163206362

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
7.51
2.93
0.6
0
1.3
0
4.44
0
0
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
742.067

> <PUBCHEM_SHAPE_VOLUME>
180.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$