54713837
  -OEChem-04252407193D

 25 26  0     0  0  0  0  0  0999 V2000
   -1.2398   -2.7213   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286   -0.9992   -0.0010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9445    1.6826    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6280    1.4348   -0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    0.6608   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994    0.5493   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2841   -0.8405    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901   -1.3496   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204    1.0321   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    0.9639    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -1.7129    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1353   -0.5144   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    0.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3978    2.8775   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6892   -1.2172    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0277    2.0992   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.7918    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1570    3.1586   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    3.1587    0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    3.4329   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.9132    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0089    0.0253    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    1.6596   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1931   -2.9168   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0272   -0.2323   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54713837

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 0.62
11 -0.15
12 0.09
13 0.1
14 0.3
15 -0.15
16 0.15
17 0.15
2 -0.53
21 0.15
22 0.4
23 0.4
24 0.45
25 0.45
3 -0.57
4 -0.48
5 -0.9
6 0.12
7 0.03
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
30

> <PUBCHEM_CONFORMER_ID>
0342DDED00000001

> <PUBCHEM_MMFF94_ENERGY>
51.6965

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412540990364048704
10967382 1 18410855511699450342
11132069 177 18412539890852356112
12382932 28 18411700958900461728
13140716 1 17906457980120817763
13380535 76 18340483374761626534
13897977 150 18339638928187839989
14325111 11 18410856521143456384
15196674 1 18410575054619445830
15442244 35 18121215381748526450
15775835 57 18339084787217533128
16945 1 18338516472802421287
193761 8 17546165663213147588
19868273 325 18409729603297755156
20510252 161 18343585113958570065
20588541 1 18341334469607073122
20871998 184 18272934929316836559
21029758 11 18270674376660644457
21267235 1 18410020952383440066
21501502 16 18339077086488877418
22802520 49 17985845738902914910
2334 1 18410573968235378019
23402539 116 18343010129760051375
23402655 69 18269541759746815277
23463225 33 18407759231353153868
23557571 272 18272663367541201068
23559900 14 18343585128009191836
2748010 2 18338801117670659887
3312278 4 18410577279555079472
353137 74 18335696113829001842
5104073 3 18410855430438048522
528886 8 18339355275572838225
53812653 166 18342736303935445992
6333449 129 18411697677497955092
7364860 26 17908986852295707665

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
5
2.61
0.59
1.95
0.37
0
0.2
0
-1.03
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.922

> <PUBCHEM_SHAPE_VOLUME>
153.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$