360404
  -OEChem-04262415263D

 40 43  0     0  0  0  0  0  0999 V2000
    2.1778    0.5600    1.9837 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.5817   -0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185    1.2503    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0785   -3.2021    0.2068 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160   -1.0329    2.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7590    3.9509    0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3153    0.9402    2.8052 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9070    1.2540    2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896   -5.1291   -0.0450 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3746    0.1149   -0.4953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931    1.1383   -0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -1.1932   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7787    0.4645   -0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0070    0.7352   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3892   -1.5672   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    0.6837    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    2.5152   -0.4576 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -2.2831   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0402    1.6680    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1982    0.5705   -2.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7630   -2.8533   -0.0244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9927    1.0138    0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4613    3.4522   -0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7658    3.0285   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6437   -3.5704   -0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648   -3.9506   -0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    0.9008   -2.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4218    1.1225   -1.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5722    2.8887   -0.6388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390   -2.0670   -0.6816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    0.4018   -2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7191    1.1907    0.8142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2263    4.5103   -0.4060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775   -4.3632   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8589    0.9853   -3.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4547    1.3789   -1.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3207    0.2781    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007   -2.3827    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7011   -1.6159    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3795    4.8410   -0.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1 16  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4 21  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  6 24  1  0  0  0  0
  6 40  1  0  0  0  0
  9 26  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 13 20  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 17 29  1  0  0  0  0
 18 25  2  0  0  0  0
 18 30  1  0  0  0  0
 19 24  2  0  0  0  0
 20 27  1  0  0  0  0
 20 31  1  0  0  0  0
 21 26  1  0  0  0  0
 22 28  1  0  0  0  0
 22 32  1  0  0  0  0
 23 24  1  0  0  0  0
 23 33  1  0  0  0  0
 25 26  1  0  0  0  0
 25 34  1  0  0  0  0
 27 28  2  0  0  0  0
 27 35  1  0  0  0  0
 28 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
360404

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 1.49
10 -0.06
11 0.03
13 0.03
14 0.08
15 0.08
16 -0.01
17 -0.15
18 -0.15
19 0.08
2 -0.16
20 -0.15
21 0.09
22 -0.15
23 -0.15
24 0.08
25 -0.14
26 0.54
27 -0.15
28 -0.15
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.45
38 0.45
39 0.5
4 -0.53
40 0.45
5 -0.68
6 -0.53
7 -0.65
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 5 7 8 anion
6 11 14 17 19 23 24 rings
6 12 15 18 21 25 26 rings
6 13 16 20 22 27 28 rings
6 2 10 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
38

> <PUBCHEM_CONFORMER_ID>
00057FD400000001

> <PUBCHEM_MMFF94_ENERGY>
84.3919

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.09

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18126876856918684545
10319926 262 18270388517287378496
10411042 1 17618515710386462398
1100329 8 18050298260673481079
11370993 70 18266183837917934884
11578080 2 17414739840313432112
11640471 11 17749116594965845524
11725454 13 17273386496713217608
12160290 23 18271795878441523663
12553582 1 17976821209434418415
12716301 132 18342451590853775642
12788726 201 18044383952824745994
13009979 54 17824797157443023394
13134695 92 16904095458616191845
13140716 1 18049734206754884281
138480 1 17183914566646706359
13965767 371 17896599492710795916
14022347 108 17977389656771788407
14790565 3 18193865784569289101
14955137 171 17614310048345603827
15230672 131 18264501594699113086
16752209 62 18264764544289417703
16945 1 18338528545892141732
19591789 44 18266475216952131935
20600515 1 17838037566294913907
20642791 178 17758979020776612020
22149856 69 17977955584483536753
23366157 5 17682973084978780589
23419403 2 17274273875484786664
23526113 38 17703801297058117116
23557571 272 18127982021192926836
23559900 14 17614845107071256373
3052486 1 18265048205298460589
350125 39 17977114465474436037
394222 165 17749967573963407832
5265222 85 18339938086547079334
57527295 17 17202220511947532308
6442390 28 18340778056762863273
7364860 26 17761778360106335757
7808743 9 18410298033957149956
81228 2 18127411378652229111
84936 182 17911801275756108537
9841814 1 17110431442772559323
9981440 41 18336272232157759033

> <PUBCHEM_SHAPE_MULTIPOLES>
533.12
6.21
5.35
1.76
1.64
4.87
-0.98
-4.45
0.55
-6.28
0.47
2.78
-0.56
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1192.314

> <PUBCHEM_SHAPE_VOLUME>
282.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$