4432340
 OpenBabel05082101313D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.5411    0.0046   -0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5090    3.5144   -0.0010 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5222   -3.5129    0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4597    2.5075    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4691   -2.4987   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5655    1.0917    0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5623   -1.1036   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    2.4788   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2190   -2.4745    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9558   -0.0051    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5541    1.2089    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5587   -1.2072   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5359   -0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539    0.0021    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8407    1.2064    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363   -1.2097   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    2.1415    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3881   -2.1467   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  7   1  -1   2  -1   3  -1   6  -1   8   1   9   1  10   1
M  END
>  <PUBCHEM_COMPOUND_CID>
4432340

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.83
10 0.91
11 0.13
12 0.13
13 0.13
14 -0.17
15 -0.15
16 -0.15
17 0.15
18 0.15
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 0.91
9 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 2 anion
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 anion
1 7 acceptor
6 11 12 13 14 15 16 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>
0043A1D400000001

>  <PUBCHEM_MMFF94_ENERGY>
76.8363

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.995

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338234989293727061
10967382 1 18338517559355177222
12553582 1 18050570638498300835
13140716 1 18266740366583797905
13380535 76 17980760759543407724
14648413 74 18408042905606334417
15442244 35 18196937656742542689
15490181 7 17977113675179256778
15490181 8 18051683636133170470
16945 1 18410573989683782279
17990270 104 18409164390144592747
193761 8 18410573972535600577
19591789 44 18265623267307810366
20510252 161 16757461246651505232
20645477 70 18335128835297937711
20871998 184 17408230370388274911
21524375 3 17972310982582404225
2334 1 17906171003064010761
23526114 1 18410573976635395711
23530152 11 18122627424902704415
23552423 10 18412825802646152551
23557571 272 17408523944847501830
241688 4 17906172854131618738
257057 1 18049995598021699459
2748010 2 18048042057832307279
3071541 12 18411423899123952237
3091708 16 9217396740924222361
352729 6 17762337319982170343
54173680 148 17257372938408860171
7364860 26 18411136939653027841
81228 2 17544756729214229193

>  <PUBCHEM_SHAPE_MULTIPOLES>
273.24
4.07
3.83
0.55
3.63
0.01
0
-0.02
0
-2.73
0
0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
588.917

>  <PUBCHEM_SHAPE_VOLUME>
151.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
