36483
  -OEChem-04262411223D

 27 29  0     1  0  0  0  0  0999 V2000
    2.9921    1.2577    0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0621   -1.1383   -0.2233 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3650    0.5259   -1.3819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    0.5538    0.0711 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0730   -0.8636    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9357    1.3656    0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8496   -1.6088    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6309    0.6320    0.2346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5880   -0.7809    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5627    1.3744    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453   -1.4337   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.6964    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -0.6694   -0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171    0.0890   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0623    1.0451    0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9788   -1.4415    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0046   -0.8013    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946    1.6267    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9257    2.3113   -0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0375   -1.9314   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7028   -2.5138    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515    2.4540    0.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -2.5120   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924    1.4752   -1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2184    0.0177   -1.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5256    0.0257    0.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809    0.1994   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  2  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36483

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.08
14 0.56
2 -0.36
22 0.15
23 0.15
24 0.36
25 0.36
3 -0.99
4 0.27
6 0.14
7 0.14
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00008E8300000001

> <PUBCHEM_MMFF94_ENERGY>
25.6993

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.695

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410291432180550032
10967382 1 18411985749613075714
11132069 177 18412539929396103608
11471102 20 18411979148221844557
11543360 7 15482668035013107544
12032990 46 18412273826028412282
12138202 97 18186792587359236607
124424 183 18187640280369129690
12491281 212 18341346491173036313
12932764 1 17530963562023353809
13296908 3 18408890645766078010
13380535 76 18411981342945228258
13571099 22 18412825772159362390
13897977 150 18412261778476400433
14144814 61 18412267215989133536
14325111 11 18411141337520366376
14790565 3 15524070476565106995
14911166 2 18411135809844579133
15196674 1 18411422816733885643
15219456 202 18409731780756360531
15442244 35 18195812856093944890
15775835 57 17967813816921330299
16945 1 18413110537012463019
17844478 74 18114192968511649259
18186145 218 18334299734109251054
193761 8 17546732551635755178
200 152 17989199357042149935
20201158 50 18412826863044333591
20645477 70 18341892944157398415
21267235 1 18339655493824122066
2334 1 18267305524182077010
23402539 116 18131063805707834828
23402655 69 18270106930192943317
23463225 33 18409169892013334682
23559900 14 18413390926396487438
25 1 18118674423451444757
2748010 2 18267868461208385370
3312278 4 18410579504221460459
353137 74 18337952294678316113
5104073 3 18410858767284648771
528886 8 18411978061558221562
53812653 166 18272649095190998112
57812782 119 18411980252039034568
63268167 104 18412267237395417793
6333449 129 18411139151582407787
69090 78 18343299279938219735
7364860 26 18268712701819557114
8809292 202 18261682570257618811

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
5.96
1.63
0.77
1.28
0.13
0.13
-0.28
0.64
-0.15
-0.1
-0.51
-0.06
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
596.213

> <PUBCHEM_SHAPE_VOLUME>
146.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$