60183583
  -OEChem-04242418493D

 45 47  0     1  0  0  0  0  0999 V2000
    4.0442   -1.4629   -0.0447 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3361    0.0417   -2.9996 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5133   -1.6446   -1.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -2.5713    0.8755 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5519   -0.6201   -0.0885 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.0032    1.1586    2.8182 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191   -0.3687   -0.0117 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4298   -0.8376   -1.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5254   -0.6626    1.0135 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1312    1.0857   -0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5847   -0.0051   -2.3199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    1.3457   -0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7907    0.3484    2.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    2.1405   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481   -0.2178    0.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    2.6602   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4605    0.2671    0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139    3.4552   -0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559    3.7150   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9693   -0.3250   -1.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8761   -0.1808    1.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8938   -1.3647   -0.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8007   -1.2205    1.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3096   -1.8124    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2982   -2.9239    0.3622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3715   -1.1245    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217   -1.9062   -1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433   -1.6706    1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3068   -0.4822   -2.9921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414    1.0120   -2.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8504    1.9882   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745   -0.5905    0.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0094    0.6925    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6923   -0.0368    1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    0.5602   -3.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0279    2.8820   -0.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0203    4.2769   -0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    4.7386   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6552    0.0115   -2.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    0.2688    2.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2815   -1.8194   -1.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1151   -1.5621    2.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9819   -2.9266   -0.4935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9132   -2.8224    1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7786   -3.8865    0.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 35  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 13  3  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 22 41  1  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
 24 25  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60183583

> <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 -0.11
11 0.28
13 0.38
14 -0.15
15 0.11
16 -0.15
18 -0.15
19 -0.15
2 -0.68
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.14
25 0.14
3 -0.65
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 -0.75
6 -0.56
7 0.11
8 0.31
9 0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
4 5 7 8 9 rings
6 10 12 14 16 18 19 rings
6 17 20 21 22 23 24 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>
0396541F00000001

> <PUBCHEM_MMFF94_ENERGY>
70.5798

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 18057045709824753757
11578080 2 17386547125021212668
12363563 72 18408887364891092235
12553582 1 18338255815922818431
12623949 98 17703518778178026910
12633257 1 16415197918627084399
12714826 92 18129102212787136922
13140716 1 18413112745232847393
13544653 18 18333452044909125982
13583140 156 17842537584252037634
14787075 74 18114186397227705344
17349148 13 17531540806118669930
1813 80 18271540761563083543
21452121 199 18336554892461034156
22393880 68 15574714733085136859
23419403 2 16958106016793975293
23557571 272 18057052302387984868
23559900 14 18336533937368318352
23598288 3 17899443925006966229
463206 1 18187931733009381659
57100710 210 18339643326366187726
57527293 21 18060420179639535030
6034566 193 8034827442235569903
633830 44 15649045954513955286
6669772 16 17688883350905399900
7970288 3 18408605885483219379
81228 2 18267015060440800201

> <PUBCHEM_SHAPE_MULTIPOLES>
490.77
8.82
3.44
1.98
0.89
2.85
0.26
-9.8
-1.24
1.36
-0.04
-1.14
-0.12
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.758

> <PUBCHEM_SHAPE_VOLUME>
275.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$