53223394
  -OEChem-04192416483D

 28 29  0     0  0  0  0  0  0999 V2000
    4.2252    0.3378   -1.0937 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -0.3472    1.4236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224    2.7053    0.0574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5169    2.1582    0.7163 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5785   -1.8693   -0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2041   -0.3437   -0.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2049   -0.5832   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088   -0.4616    0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0731    0.4310    0.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    0.0043   -1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -0.2318    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165    0.2342   -1.9342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9212    0.1162   -0.8790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4106    0.1044    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8332   -1.2080    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -2.1489   -0.2071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6396    1.8082    0.3415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8154   -0.7060    2.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038   -0.7354    1.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0342    0.1003   -2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3703    0.5052   -2.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1442    0.8464    0.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8702   -1.4865    0.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1646   -3.1865   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559   -0.7518    3.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -1.7029    2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1269    0.0574    3.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3217    3.6298    0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 20  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 15  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53223394

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.19
10 -0.15
11 0.08
12 -0.15
13 0.19
14 -0.15
15 -0.15
16 0.16
17 0.63
18 0.28
19 0.15
2 -0.36
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
28 0.5
3 -0.65
4 -0.57
5 -0.62
7 0.31
8 -0.15
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 17 anion
6 5 7 9 14 15 16 rings
6 6 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032C1FE200000001

> <PUBCHEM_MMFF94_ENERGY>
65.9643

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.58

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 17917427653207429763
11582403 64 16692115213171059376
11640471 11 17895776005334365740
11725454 13 16983169190964532648
12236239 1 17967819361597612927
12553582 1 18267584787715522863
12716301 132 18200313217125940377
13083527 12 16980934202096033415
13296909 8 18265032691866103033
13380536 127 18408044004611527294
13538477 17 18334294262167902598
13583140 156 17702077241425053834
14787075 74 17034174801148325062
15219456 202 16989127560465694158
15375462 189 18041848431882544491
15653759 3 17846502530133766182
15669948 3 18409450293090056751
16752209 62 18410571756569904783
16945 1 18413668011183288239
173720 79 17969497105516825325
17780758 139 17760044512533452954
17844478 74 17346609568364791733
18175812 5 17060344058162549831
18219364 16 16343406376184897890
18222031 100 17986952045612298607
19049666 15 17416135987877835342
200 152 17168143480979598327
20510252 161 18272101465296218009
20645477 70 15502365734332625586
21486144 27 16128650885891865122
22112679 90 18113618945773972588
22802520 49 17415858902278580092
22892500 29 15769504174285466107
23402539 116 18272936033360756791
23419403 2 17905005430966833381
23493267 7 18200601284919628600
23557571 272 18060428997070211029
23559900 14 18201166451245051726
23598291 2 17604994715172160514
23598294 1 18410297986458561761
2748010 2 17704073958350531629
474 4 17315932228068042924
5902787 121 18195246852513935867
6049 1 17489590060646491840
7097593 13 17899401009451093730
7615 1 17894908507908218268
77492 1 17967537869393475767
81228 2 18272105876501807801
88987 49 18340485560625608556
90316 7 18411130329872822785

> <PUBCHEM_SHAPE_MULTIPOLES>
340.57
6.51
1.93
1.71
0.94
0.81
0.42
-1.25
0.67
-2.17
0.39
2.22
-0.22
-1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
744.108

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$