59009046
  -OEChem-05082421563D

 25 27  0     0  0  0  0  0  0999 V2000
    2.6646    1.6906    0.1065 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0230   -2.6462   -0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060    2.7002    0.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4235   -1.3751    0.0780 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -0.6261    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    0.7175    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7575   -0.8341    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2829   -0.6970   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    0.4883   -0.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3152    0.6958    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013   -1.4196    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0642    1.4749    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807   -1.4224   -0.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5457    1.3655   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7041   -0.7522   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    0.6399   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -1.5507   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9850   -0.7081    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    0.9052   -0.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.3485   -1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3156   -2.3845    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4828   -2.5091   -0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5985    2.4510    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316   -1.3166   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893    1.1611   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 16  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59009046

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.33
10 0.09
11 0.47
12 0.47
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
21 0.4
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.57
4 -0.87
5 0.11
6 0.12
7 0.37
8 0.09
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

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

> <PUBCHEM_CONFORMER_ID>
0384681600000001

> <PUBCHEM_MMFF94_ENERGY>
43.5341

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.556

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410002217794039331
10411042 1 15672385803644139176
10608611 8 18410570708097049328
10967382 1 18410855464428423346
11132069 177 18413101749657068496
11471102 20 18410288103538327444
11680986 33 18121780800938527153
11806522 49 18339076111768710671
12032990 46 18411141346052187675
13140716 1 18410855438695575769
13221675 6 18410854343489542282
13380535 76 18410575080405431150
13897977 150 18411134727539343509
14144814 61 18410574006652687520
14325111 11 18410574002347313473
14614273 12 18116147775415661661
14993402 34 18411138060396860159
15196674 1 18410855473018357924
15309172 13 18411990169245238747
15442244 35 18193555571638703586
15536298 74 18343301500467901800
15775835 57 18408890632849332612
16945 1 18410855464423129094
18186145 218 18412829075052730964
193761 8 17762337315697798035
19591789 44 18410576205671220354
200 152 18059846286525863069
20510252 161 18272652324837820544
20645476 183 17896618356021874374
21249577 43 18410574006631581873
21267235 1 18410583889346392998
21501502 16 18410855485897998057
2334 1 18410855507404496073
23402539 116 18343292674252080046
23463225 33 18408885126843722880
23559900 14 18343019974510531926
2748010 2 18410853282637830029
335352 9 18050285873233191861
43471831 8 18335980853034235250
474 4 17024318633336758164
5104073 3 18410575097548014264
528886 8 18411414003466262611
537710 114 18409453600088417068
53812653 166 18342454901983767832
54173680 148 18048599510243985675
69090 78 18343015631365146511
8809292 202 18260552255356335507
9709674 26 18412269458194722726

> <PUBCHEM_SHAPE_MULTIPOLES>
316.4
6.39
2.35
0.63
0.7
0.09
-0.01
-0.07
-0.31
0.13
0.07
0.09
0.02
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.4

> <PUBCHEM_SHAPE_VOLUME>
172.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$