6954
  -OEChem-04232423203D

 19 19  0     0  0  0  0  0  0999 V2000
    2.5970    0.0024   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    3.5143   -0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5667   -3.5134   -0.0006 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4774    2.4472    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4827   -2.4419   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    1.0943    0.0003 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.5857   -1.1011   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2238    2.4516   -0.0002 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2292   -2.4491    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9788   -0.0029    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.5323    1.2084    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348   -1.2076    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    0.0011    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5587   -0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8626    1.2071   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8602   -1.2089    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4103    2.1467   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4060   -2.1496    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9327    0.8025   -0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 19  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 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  CHG  6   2  -1   3  -1   6  -1   8   1   9   1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
6954

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 0.91
11 0.13
12 0.13
13 0.08
14 0.13
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.45
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>
11
1 1 donor
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>
5

> <PUBCHEM_CONFORMER_ID>
00001B2A00000001

> <PUBCHEM_MMFF94_ENERGY>
61.2431

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.069

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18338234989288465301
10967382 1 18338517555091864934
12553582 1 18050570638498300843
13140716 1 18266458895896779785
13380535 76 17980760755258983436
14648413 74 18408042909890726233
15442244 35 18124880062699346505
15490181 7 17977113679505859610
15490181 8 18051683636122620958
16945 1 18410573989683782277
17990270 104 18409164390149854507
193761 8 18410856551366366085
19591789 44 18193565681822919734
20510252 161 16685403652608257064
20645477 70 18335410305974419319
20871998 184 17408230370393562655
21524375 3 17972310982582397729
2334 1 17978228597075571433
23526114 1 18410575080447259063
23530152 11 18122627424897429663
23552423 10 18412825802651433791
23557571 272 17408523944847495334
241688 4 17906172854131618738
257057 1 18049714123034445795
2748010 2 18264773331770893180
3071541 12 18411423899129233485
3091708 16 9217678215900913537
352729 6 17762337319987445095
54173680 148 17257371838881421131
7364860 26 18411419514141366277
81228 2 17545319679172931753

> <PUBCHEM_SHAPE_MULTIPOLES>
273.24
4.13
3.78
0.55
3.66
0.01
0
-0.01
0
-2.71
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.13

> <PUBCHEM_SHAPE_VOLUME>
151.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$