60193047
  -OEChem-05012417183D

 42 44  0     1  0  0  0  0  0999 V2000
    4.0505   -1.4406   -0.0428 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853   -2.8467    0.3618 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310    0.0320   -2.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202   -1.6223   -1.3980 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9373   -2.5477    0.8800 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525   -0.6081   -0.0879 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.9930    1.1735    2.8150 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4180   -0.3709   -0.0108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4314   -0.8354   -1.0685 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5267   -0.6549    1.0147 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1421    1.0796   -0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5802   -0.0048   -2.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    0.3600    2.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137    1.3304   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7581    2.1403   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0463   -0.1870    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    2.6416   -0.1060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4656    0.2458    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    3.4516   -0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0847    3.7022   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9711   -0.3527   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8788   -0.2005    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8900   -1.3972   -0.9907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7977   -1.2449    1.4188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3033   -1.8433    0.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674   -1.1318    0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3305   -1.9052   -1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4516   -1.6625    1.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3052   -0.4785   -2.9917 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    1.0151   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8333    1.9951   -0.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0751   -0.5527    0.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0011    0.7216    0.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -0.0061    1.7356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4628    0.5496   -3.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0509    2.8562   -0.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9876    4.2779   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4515    4.7233   -0.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6594   -0.0172   -2.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4938    0.2544    2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2836   -1.8636   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1195   -1.5929    2.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2 25  1  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 36  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 41  1  0  0  0  0
 24 25  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60193047

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 1.33
10 0.49
11 -0.11
12 0.28
13 0.38
15 -0.15
16 0.11
17 -0.15
19 -0.15
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.19
3 -0.68
31 0.15
35 0.4
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.15
41 0.15
42 0.15
5 -0.65
6 -0.75
7 -0.56
8 0.11
9 0.31

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 7 acceptor
4 6 8 9 10 rings
6 11 14 15 17 19 20 rings
6 18 21 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0396791700000001

> <PUBCHEM_MMFF94_ENERGY>
68.0878

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18056764234848043101
11578080 2 17386546025514859644
12363563 72 18408887364875254979
12553582 1 18266762271376261455
12623949 98 17703799157938070614
12633257 1 16558749052906000623
12714826 92 18129102212787130426
13140716 1 18413112745206486617
13544653 18 18333452040635257694
13583140 156 17842537584257305890
14787075 74 18041847328223622752
17349148 13 17531260430664130058
1813 80 18271540761531415543
20600515 1 18272103728633265259
21452121 199 18336554892482139676
22393880 68 15647052698256244075
23557571 272 18056770827416555460
23559900 14 18336814308564820744
23598288 3 17899162450024993833
463206 1 18187930629186955835
57100710 210 18339642226870377718
57527293 21 18060421279161712318
633830 44 15649045958803647838
6669772 16 17688883350915968900
7970288 3 18408605885477944651
81228 2 18267015060440793705

> <PUBCHEM_SHAPE_MULTIPOLES>
483.49
8.5
3.32
1.99
0.95
2.77
-0.26
-8.76
1.2
-1.8
0.03
1.06
-0.12
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1027.645

> <PUBCHEM_SHAPE_VOLUME>
271.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$