60187560
  -OEChem-04182402023D

 70 74  0     1  0  0  0  0  0999 V2000
    3.4594   -3.2914    2.0860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    3.9448    1.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1582    4.5465   -1.0165 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4781   -3.2780   -0.9789 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6216   -1.3745    1.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520    2.6981    0.3726 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3095    1.0216   -0.1665 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    3.6690   -0.0792 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1520    0.1931    0.7987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4195   -0.7680    1.9914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295   -0.2292   -0.4122 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    1.6511    1.2599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178    0.1764    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -0.9508    2.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4986   -0.4662   -0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0315    1.3444    0.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5309    2.7465    0.2876 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2050   -0.9074    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0905   -2.9365   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3699   -2.5615    1.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4436   -0.3441   -0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342   -4.3367   -0.2949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2158   -3.3560   -1.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3337   -4.3538   -1.7849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1328    3.4958    1.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6863    3.6992   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0847   -2.3137    0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5608   -1.1108   -0.6023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1930   -3.0932   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4137   -2.4985   -0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9540    4.6218   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4633    4.1460   -2.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7015   -2.6084   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.8244   -1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0070   -1.7597    1.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0955   -0.4140    2.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663    0.5182   -1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6373   -1.1628   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5852    1.7537    1.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0752    1.8434    2.2487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -0.0193    2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0286   -1.6862    3.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0418   -0.8138   -0.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9802    0.4732    0.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081    3.2660   -0.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8286   -2.1653   -0.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0423    1.6871   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8087   -4.3783   -0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2336   -5.1108    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -3.8348   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0196   -2.6024   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0966   -3.9369   -2.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0015   -5.3174   -2.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5332    4.3785    1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2080    2.8675    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1413   -2.8070    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4791   -0.5874   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0886   -4.1747   -0.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007    2.9600    0.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7880    4.4224    1.8794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7915    4.7699   -0.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    5.5830   -0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244    4.0336   -2.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294    4.9097   -2.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0856   -2.0641   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6061   -1.9678   -2.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4400   -3.3791   -1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0388    2.8845   -1.2507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5509    2.0081   -1.6661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6319    2.5673   -2.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 25  1  0  0  0  0
  2 60  1  0  0  0  0
  3 26  2  0  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 26  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 47  1  0  0  0  0
  8 26  1  0  0  0  0
  8 31  1  0  0  0  0
  8 59  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 15  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 25  1  0  0  0  0
 17 45  1  0  0  0  0
 18 21  2  0  0  0  0
 18 27  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 46  1  0  0  0  0
 21 28  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 27 29  2  0  0  0  0
 27 56  1  0  0  0  0
 28 30  2  0  0  0  0
 28 57  1  0  0  0  0
 29 30  1  0  0  0  0
 29 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 34  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60187560

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
27
28
18
8
7
17
26
21
25
12
24
19
4
5
15
10
22
6
20
2
23
9
13
11
16
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
12 0.3
13 -0.18
14 0.3
15 0.3
16 -0.33
17 0.48
19 0.05
2 -0.68
20 0.58
21 -0.15
25 0.28
26 0.69
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 0.08
31 0.3
33 0.28
4 -0.36
47 0.27
5 -0.66
56 0.15
57 0.15
58 0.15
59 0.37
6 -0.66
60 0.4
7 0.03
8 -0.73
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 34 hydrophobe
1 4 acceptor
1 7 cation
1 7 donor
1 8 donor
4 19 22 23 24 rings
5 7 13 16 18 21 rings
6 18 21 27 28 29 30 rings
6 5 9 10 11 14 15 rings
6 6 9 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
039663A800000001

> <PUBCHEM_MMFF94_ENERGY>
80.8989

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 17700377448662886240
10554248 39 18195785558147365439
10940486 97 18124325908696191574
11488393 25 18264214788628354946
11578080 2 17316165247318146157
13757389 114 17908716024627131588
13761468 95 16309098014748774686
13911987 19 17758976091725480388
140371 6 18338507646655171586
14866123 147 18056196865810649747
14910302 57 17622718722796560530
14955137 171 17975157356225763009
15484559 13 18048594013207768174
15664445 248 18337388348424708074
17909252 39 18341890852476261194
19958102 18 17405142929206363118
21033648 29 17334481715194076656
21344244 181 17547870997368987820
21716022 299 18339652229717231076
23559900 14 18341601616630997595
24180151 248 18114174281336103733
283562 15 18052550051523647057
340366 18 18050295773417996228
38695281 34 17689713486088239374
4017518 198 15887685920501273754
44344687 77 17979671075086414563
508706 21 17840578202322249231
57527306 92 11192592595015389716
6608658 132 17322123221767050132
6700243 42 17626977204456145662
70251023 43 18411701028131868963

> <PUBCHEM_SHAPE_MULTIPOLES>
656.3
10.45
8.11
1.79
8.91
3.97
-0.31
-11.95
5.44
-7.95
2.78
-1.65
-0.13
-3.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
1401.387

> <PUBCHEM_SHAPE_VOLUME>
362.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$