9571836
  -OEChem-04192419593D

 22 22  0     0  0  0  0  0  0999 V2000
    5.0928   -0.6688    0.0015 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1699    1.2129   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -2.3563    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    0.0849   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340   -0.5688   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    1.4889    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2438   -0.9531    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231   -0.1383   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4928   -0.3421    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5817    1.0456    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2212   -0.6980   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4012    1.7711   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6202    0.1222   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4035   -0.9350    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5445    1.5436    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3533   -1.7913   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4161    2.8560   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601   -2.8402    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9929   -2.9079    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -1.5840   -0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    1.9672   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    2.0669    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9571836

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
8
10
11
6
4
9
2
7
3
14
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.38
10 -0.15
11 0.3
12 0.16
13 0.5
14 0.15
15 0.15
16 0.06
17 0.15
18 0.4
19 0.4
2 -0.62
20 0.37
21 0.37
22 0.37
3 -0.9
4 -0.51
5 -0.37
6 -0.8
7 0.1
8 0.4
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
00920DFC00000001

> <PUBCHEM_MMFF94_ENERGY>
40.0406

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.647

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413386549075934528
12932764 1 17458333127059860372
13024252 1 14851606575099258709
13380535 76 18341612573076888471
14325111 11 18410575093580080608
15669948 3 18411691110593530611
17802600 8 18410851053914163972
17834074 16 18412830157711764518
18186145 218 18040147431638654812
1986462 14 18410014325517583622
200 152 17346594166606800086
20279233 1 17989212529501391430
20510252 161 18271811172973338001
20645464 45 18201726128454407599
20645477 56 18410296869819941957
20645477 70 16916792817105674198
20871998 184 18272375325560001519
2306618 200 18202290186393366729
23402539 116 18342167874236550015
23559900 14 18343299250337471002
4214541 1 18410856542866089282
5104073 3 18410855490662471208
573450 72 18262225656340516178
58051976 100 18410012130900435486
6333449 129 18412261731632407437
77779 3 18410294722684226174
93112 12 18411700980723392678
9709674 26 18341900670988446534

> <PUBCHEM_SHAPE_MULTIPOLES>
246.48
9.01
1.72
0.59
10.56
0.18
0
-0.45
0
-1.21
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
497.477

> <PUBCHEM_SHAPE_VOLUME>
145.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$