10358625
  -OEChem-05062417483D

 39 40  0     0  0  0  0  0  0999 V2000
    0.1791   -0.1013   -1.1451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7656   -0.0700    1.2962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -1.5695    1.1613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923    0.6539   -3.4639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4796   -0.8114    0.8623 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386   -1.9916   -1.8113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8960   -2.8139   -0.1056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0629   -0.0913   -0.5345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0877    0.6580   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2435    0.3442   -0.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -0.4900   -0.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3176    2.1321    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2521   -0.8333    0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    1.6553    0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3380    0.6656   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5453   -0.0763    0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8843    1.4576   -2.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -0.0131    0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5024   -0.8257    1.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4031    1.2980    1.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3119    3.5343    1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3351   -1.8609   -0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9081   -0.8507    2.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014    2.3163   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1564    1.2456   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5336    2.3401   -2.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8577    1.8229   -2.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6096   -1.4198    2.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486    1.6647    1.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278    4.2088    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    3.8610    1.5497 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9044    3.6270    2.2242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5640   -2.0144    1.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0463    0.2164   -3.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3889   -1.6717    0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2588   -0.4857    3.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7628   -1.9177    2.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9403   -0.7288    2.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6450   -2.9162   -2.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  2 23  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  0  0  0  0
  6 22  1  0  0  0  0
  6 39  1  0  0  0  0
  7 22  2  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 18  2  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  2  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 19  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 20  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10358625

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
12
10
13
4
16
15
17
14
5
7
8
1
9
3
2
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.17
10 0.08
11 0.09
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 0.08
17 0.42
18 0.08
19 -0.15
2 -0.36
20 -0.15
21 0.14
22 0.63
23 0.28
24 0.15
25 0.15
28 0.15
29 0.15
3 -0.53
33 0.45
34 0.4
35 0.45
39 0.5
4 -0.68
5 -0.53
6 -0.65
7 -0.57
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
3 6 7 22 anion
6 10 11 12 14 18 20 rings
6 8 9 13 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
35

> <PUBCHEM_CONFORMER_ID>
009E0F6100000006

> <PUBCHEM_MMFF94_ENERGY>
89.4747

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.902

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18120957241244933820
10366900 7 18335704974277968132
11582403 64 16601456270419404380
11640471 11 16773798129455835456
11725454 13 17393550992678164492
11796584 16 16880458287161273786
12236239 1 16630804405018108990
12553582 1 18129937863516100606
12633257 1 18410575127755443690
12716301 132 17096066009827931733
13009979 54 14563071612135294392
13134695 92 18197760142995226172
13140716 1 18199463458157676128
13538477 17 15626215814690346774
13583140 156 17969477408205579106
14866123 147 16754664088991977914
15295992 7 18263625334400419333
16752209 62 16008738109565342699
16945 1 18272075098650250052
1813 80 16914278173720014606
18222031 100 17169000031393704475
18785283 64 18337960115945994752
19049666 15 18116985594443408060
20645476 183 15985108530963854645
21041028 32 18057330487430270216
21120745 212 16031557743124239140
21756936 100 17198828798007667384
23503958 8 16298651803253552120
23526113 38 18119505670978573492
23557571 272 17531238440452621981
23559900 14 17676206823185820246
238 59 17979595122625633788
2748010 2 18040702641728790733
2838139 119 14116087288298758720
31174 14 18412553101886759443
3286 77 18338250275404125763
38570 142 17486513756157133960
4340502 62 17846509162075337883
474 4 17988079014427687536
57527295 17 17831838188682231015
6049 1 18114461171607022109
621550 5 18044680636085304405
7615 1 16988260041512249213
77492 1 16845277346191693516

> <PUBCHEM_SHAPE_MULTIPOLES>
432.24
7.95
2.54
2.24
4.42
0.69
1.4
-0.48
-4.73
-3.41
-0.35
2.73
0.37
2.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
938.012

> <PUBCHEM_SHAPE_VOLUME>
236.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$