6415265
  -OEChem-05241313213D

 19 20  0     0  0  0  0  0  0999 V2000
    0.5760    1.5312    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7541    2.1669   -1.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7523    2.1676    1.2843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191   -2.2509   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272   -1.1939    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8607    0.1245    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    0.6088   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6867   -0.7725   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778    0.1055    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7426   -1.1386    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722    1.1573   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -1.6559    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2512    0.2714   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0429   -1.1212    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326    2.2291   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.7299    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2664    0.6595    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9005   -1.7891    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2901   -1.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6415265

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 1.29
10 0.48
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.4
2 -0.65
3 -0.65
4 -0.57
5 -0.34
6 -0.51
7 -0.01
8 0.09
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0061E3A100000001

> <PUBCHEM_MMFF94_ENERGY>
31.2867

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18268172940356988198
10967382 1 18266458904502603143
11132069 177 18339351985907529370
12032990 46 18411989026683964342
12382932 28 18269835328586221875
12423570 1 9768583148310434000
12524768 44 18197502818240144063
12696612 119 18336272309598818015
13140716 1 18194685001950816955
13380535 220 18335985345474672029
14128692 85 18411142467086189741
15219459 52 18116156747370195252
15775835 57 18055925530660627633
16945 1 18410575071999840037
193761 8 17762055840853164038
20201158 50 18410291398089732995
20511035 2 18196091272705703175
20588541 1 18338797806013614671
21040471 1 17690280834140899717
21501502 16 18266465476213918759
22721475 48 18410016537288597335
2334 1 17906172107139806583
23419403 2 15611778175046286575
23463225 33 18334856087172448546
23552423 10 18190460643932655767
23559900 14 18343303644363256454
2748010 2 18049722120442795127
3071541 158 18334012800092165245
5084963 1 18263080066916480673
528886 8 18410006615708512787
53812653 166 18341889697156432049
5493415 88 18410855498920284059
63268167 104 18410856517043538227
7364860 26 18198623422246510840
8809292 202 18260553363384278731

> <PUBCHEM_SHAPE_MULTIPOLES>
263.5
4.33
2.29
0.77
0.53
0.21
0
-1.16
0
-0.59
0
-0.13
0.4
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.615

> <PUBCHEM_SHAPE_VOLUME>
145.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$