60196272
  -OEChem-10091913293D

 68 72  0     1  0  0  0  0  0999 V2000
   -2.8926    0.4518    2.7984 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7131    5.2326    0.8450 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -0.9146   -2.1497 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    0.7697    2.0802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -0.1863   -1.7756 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8857   -0.3317   -3.2693 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3155   -2.0703   -2.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7269   -2.6753   -2.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186   -0.3301    0.1361 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1582   -2.3220    1.9926 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    0.3013   -1.3379 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4544   -1.6500    0.0128 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8117   -2.5348   -1.0524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643   -0.1052   -0.1795 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6876    1.1546    0.7384 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4848    1.9835    0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8633   -0.6389   -0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8977   -1.7544    0.1837 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0276    1.4654   -0.9208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7537   -2.6268    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -2.6674    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421   -3.5606    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0144    1.9065    0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9992    3.1440    0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0481    2.1191   -1.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4469   -2.3699   -1.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641   -1.3319   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0530    1.6444    1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1737    2.8765   -0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0537    3.7907    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5701    3.2847   -1.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2510    2.3522    1.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3719    3.5843   -0.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   -0.6621   -0.8711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0828   -2.3314    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    3.3222    0.4750 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -0.9915    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0244   -2.6608    0.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -1.9909    1.0354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9269    0.6776   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7920   -3.3543    2.9061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0415   -0.8798    0.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3477   -0.7658    0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -2.1070    1.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0012   -3.1496    0.2506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0005   -3.2579    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0739   -2.0864    2.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004   -4.0005    2.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9978   -4.3780    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5774    3.5408    1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.8001   -2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5604    0.5029    2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4071    3.0975   -1.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    3.8040   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0703    2.1590    2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4991    4.3349   -1.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    0.0753   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1518   -2.8840   -0.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2971   -2.9391   -1.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3856   -2.2517   -0.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3441    3.8721    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396   -3.4504    1.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9214    1.1003   -0.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118    1.5000   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9392    0.2571   -1.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314   -3.4858    3.5969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6478   -4.3126    2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9245   -3.0691    3.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 30  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 52  1  0  0  0  0
  5 17  2  0  0  0  0
  8 26  2  0  0  0  0
  9 37  1  0  0  0  0
  9 40  1  0  0  0  0
 10 39  1  0  0  0  0
 10 41  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 20  1  0  0  0  0
 13 26  1  0  0  0  0
 13 59  1  0  0  0  0
 13 60  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 24  1  0  0  0  0
 18 21  1  0  0  0  0
 18 26  1  0  0  0  0
 18 43  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  2  0  0  0  0
 24 50  1  0  0  0  0
 25 31  2  0  0  0  0
 25 51  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 28 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 53  1  0  0  0  0
 30 31  1  0  0  0  0
 31 54  1  0  0  0  0
 32 36  1  0  0  0  0
 32 55  1  0  0  0  0
 33 36  2  0  0  0  0
 33 56  1  0  0  0  0
 34 37  1  0  0  0  0
 34 57  1  0  0  0  0
 35 38  2  0  0  0  0
 35 58  1  0  0  0  0
 36 61  1  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 38 62  1  0  0  0  0
 40 63  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
 41 66  1  0  0  0  0
 41 67  1  0  0  0  0
 41 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60196272

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
6
37
24
18
17
35
7
23
39
30
21
32
31
26
27
22
12
16
3
9
36
14
38
19
34
29
5
11
28
10
15
33
25
8
20
4
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.18
10 -0.36
11 -0.69
12 -0.66
13 -0.8
14 0.42
15 0.57
16 -0.14
17 0.57
18 0.36
19 0.2
2 -0.18
20 0.3
23 -0.14
24 -0.15
25 -0.15
26 0.57
27 -0.01
28 0.18
29 -0.15
3 1.45
30 0.18
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.08
38 -0.15
39 0.08
4 -0.68
40 0.28
41 0.28
5 -0.57
50 0.15
51 0.15
52 0.4
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.37
6 -0.65
60 0.37
61 0.15
62 0.15
7 -0.65
8 -0.57
9 -0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 acceptor
1 13 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
5 11 14 15 16 19 rings
5 12 18 20 21 22 rings
6 16 19 24 25 30 31 rings
6 23 28 29 32 33 36 rings
6 27 34 35 37 38 39 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
3

> <PUBCHEM_CONFORMER_ID>
039685B000000002

> <PUBCHEM_MMFF94_ENERGY>
153.9166

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.16

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18127421265925089165
10675989 125 17693367150306163573
10930396 42 17759488142411497400
1100329 8 18338241448951349273
12107698 1 18342452690001770222
12156800 1 17392431651381294555
12608794 3 18338815441951342131
12633257 1 18192706740336045626
12788726 201 18412546513829472711
13140716 1 18271257096148640936
13583140 156 18189642512629260721
140371 6 17985567562540721628
14068700 675 18268408270063411839
14955137 171 18059034829722971476
15219462 58 17970367003259440073
15815584 197 17762911261062987535
17980427 23 18058718122533536764
19315092 285 18194394730897356319
20600515 1 18127126368848933472
21033648 29 17203038600317637042
21421861 104 18197518387533268523
21703447 108 18268145546860888808
23559900 14 17750790150083480758
392239 28 18334859459354746658
4066623 53 18267564949751537869
460360 51 18262534653404264661
469060 322 17771873178736600454
6004065 56 18197772199006278077

> <PUBCHEM_SHAPE_MULTIPOLES>
795.32
10.64
6
2.4
3.76
3.84
-0.03
-5.56
2.33
-0.6
1.91
0.52
-1.41
-2.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
1717.277

> <PUBCHEM_SHAPE_VOLUME>
440.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$