8376
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.5454   -3.5140    0.0012 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5495    3.5137    0.0008 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4677   -2.4539   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705    2.4513    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5931   -1.0959    0.0004 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5922    1.0993    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142   -2.4540    0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2170    2.4527    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9846    0.0015    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2253   -0.0006   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5271   -1.2082   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5284    1.2078   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5646    0.0008   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8678   -1.2074   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666    1.2084   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239   -0.0016    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4159   -2.1468   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137    2.1483   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1226    0.2418   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863    0.6934    0.7662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154   -0.8111    0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  CHG  6   1  -1   2  -1   5  -1   7   1   8   1   9   1
M  END
>  <PUBCHEM_COMPOUND_CID>
8376

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.52
10 -0.14
11 0.13
12 0.13
13 0.13
14 -0.15
15 -0.15
16 0.14
17 0.15
18 0.15
2 -0.52
3 -0.52
4 -0.52
5 -0.52
6 -0.52
7 0.91
8 0.91
9 0.91

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 anion
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 anion
1 6 acceptor
6 10 11 12 13 14 15 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>
000020B800000001

>  <PUBCHEM_MMFF94_ENERGY>
83.6074

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.995

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338234989267353301
10967382 1 18338799030047476582
11471102 20 18337948996338403661
12553582 1 18050570638477195339
13140716 1 18266458895880955529
13380535 76 17980479280303378276
13380536 305 18339087115058094068
14251717 144 18411130377001229887
14648413 74 18408042909869601241
14790565 3 18338249223222456724
15442244 35 18124598583390745289
15490181 7 17976832208845163306
15490181 8 18051965115420627222
16945 1 18410855460318052869
17990270 104 18409164390128749003
193761 8 17762056532501024324
19591789 44 18265622172070083350
20510252 161 16828692617662338264
20645477 70 18335410310253549367
21524375 3 17972310982561279233
2334 1 17978229692250040385
23419403 2 17535433017056295294
23526114 1 18410573976619564975
23552423 10 18412825802630328295
23557571 272 17408805415550370182
241688 4 17905891379176007098
257057 1 18049714123013353299
2748010 2 18048322433265754639
3071541 12 18411423903408376525
352729 6 17762337319992713359
54173680 148 17185314240516922851
7364860 26 18411418410318946949
7832392 63 18268993081726767649
81228 2 17545038204185671593

>  <PUBCHEM_SHAPE_MULTIPOLES>
279.11
4.25
3.73
0.56
3.64
0
0
0
0
-2.47
0
-0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
597.77

>  <PUBCHEM_SHAPE_VOLUME>
155.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
