60159800
  -OEChem-05042420333D

 64 67  0     1  0  0  0  0  0999 V2000
   -3.8230    1.5597   -0.4111 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0767   -0.9686    0.0276 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052    0.1998   -1.6558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0580    4.2521    0.5780 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1139    5.0066   -0.3966 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202   -5.2909   -0.0234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2767   -3.4264    1.3270 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916    0.3041   -0.3455 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9035   -0.1229   -0.4307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8618   -1.6711   -0.7112 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1947   -1.0104   -0.7237 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8961    0.9753   -1.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9663    0.0574    0.9021 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7662   -0.6856    0.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6273    0.1823   -1.6752 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -0.7487    0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9245    0.2171    1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -0.0225   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2467    0.8949    1.4660 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0278   -0.2019    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4664   -0.3935   -0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4145    0.6303   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3068    2.0437   -0.2395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7449    0.2460   -0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1871   -1.8984   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5351    2.6673   -0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0228    2.7766   -0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5892   -3.3211   -1.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8421    4.0518   -0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -3.9835    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4788    5.6015    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9431   -6.0460    1.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8299    5.5884    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2122   -7.4630    0.6142 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    1.9726   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    1.1116   -2.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -0.4997    1.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7202    1.0337    1.3355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2772   -1.6344    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0005    0.7635   -2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -0.7589   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9525   -1.7731    0.3410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099   -0.8052    1.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095   -0.3945    2.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458    0.9634    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1004    1.7372    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7396    1.2684    2.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005    0.1859    0.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4980   -0.8709    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6709    2.2360    0.5606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1505    3.7537    0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    2.9387   -1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3655   -3.3641   -1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -3.9013   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7445    6.1077    1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5511    6.1248   -0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2138   -6.0545    1.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8749   -5.5866    1.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5685    5.0668    0.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752    5.0502    2.4400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1825    6.6061    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9264   -7.4696   -0.2158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2926   -7.9297    0.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -8.0696    1.4306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 26  1  0  0  0  0
  2 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  2  0  0  0  0
  4 29  1  0  0  0  0
  4 31  1  0  0  0  0
  5 29  2  0  0  0  0
  6 30  1  0  0  0  0
  6 32  1  0  0  0  0
  7 30  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 21  1  0  0  0  0
 10 21  1  0  0  0  0
 10 25  2  0  0  0  0
 11 24  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 30  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 31 33  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 34  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159800

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
36
44
24
31
48
46
43
27
15
41
34
30
26
47
40
19
29
35
25
38
22
33
45
32
8
12
10
3
37
18
21
28
39
13
17
4
42
11
16
5
7
6
9
23
1
20
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 -0.62
11 -0.57
12 0.3
13 0.3
14 0.34
15 0.37
16 0.37
18 0.57
2 -0.56
20 0.28
21 0.41
23 -0.18
24 0.3
25 0.48
26 -0.05
27 0.18
28 0.2
29 0.81
3 -0.57
30 0.66
31 0.28
32 0.28
4 -0.43
5 -0.57
6 -0.43
7 -0.57
8 -0.66
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0395F73800000002

> <PUBCHEM_MMFF94_ENERGY>
81.2889

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.922

> <PUBCHEM_SHAPE_FINGERPRINT>
10074138 170 18411138017864172105
10290309 65 17760365496228905981
10411042 1 18121497131292303887
11062273 23 18272381874925886419
11136131 41 17832146018527815705
11763715 3 17973745836634822588
12107183 9 17905315235979935802
12988421 55 18048026381455735965
13009979 54 18187927356209859702
13140716 1 18267306628605824685
13955234 65 17402905419112731945
14068700 675 18042680800734358206
14844126 61 18338793519726404715
15324884 4 17559700393795698876
16114785 44 18341896239114401155
16758388 162 17832721428572676067
16992752 21 18192439778132819686
18393751 57 18121784928735421337
21033648 29 18197506125196572636
21130935 74 18335968828523629370
21814621 53 18059282194538883698
22311459 1 18411136931253127541
249999 5 17475239003485931297
25242607 90 17979914144397616714
32027 91 17470444496928758491
3383291 50 18410014300080420545
3418910 222 18120089739983443700
3504750 166 18042384869577990282
3627633 1 18338230595895773331
4073 2 18410852141242444954
4144715 1 18342175566771150096
5219985 13 18124313800909753045
563151 97 18050550856280116197
6058803 2 18042703847729459364
6376802 137 18044091495506111226
6691757 9 18337384946441279573
6697151 62 17835781368915616679
6698420 124 17986113998513520040
6700243 42 17911559589704212118
77188 2 17978511172033596807
9896288 288 18411696599841706098
9981440 41 18192718830521355793

> <PUBCHEM_SHAPE_MULTIPOLES>
648.41
16.26
9.8
1.35
37.93
9.85
-0.07
-2.51
-6.61
-32.73
-4.59
0.87
-0.08
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1361.346

> <PUBCHEM_SHAPE_VOLUME>
367.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$