60423857
  -OEChem-04252407433D

 44 45  0     0  0  0  0  0  0999 V2000
   -0.9607    3.3568   -0.8563 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3609    1.9577    1.2892 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255   -2.5642    0.0035 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4483   -1.2825    0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9698   -1.0423    1.8368 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4267    1.2665   -0.2332 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549   -1.0073   -0.2679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9972    0.9400   -0.1592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7999    1.7172   -0.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3132    2.2853   -0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9384   -0.4535   -0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7864    1.9997   -0.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132    1.5830    0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0954   -1.2039    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.5609    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3702    0.8326    0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7489    3.4918   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8889    1.0229    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532   -0.4462    0.9331 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -2.3941   -0.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446   -3.1429   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6491   -0.5478    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -2.5192   -1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098   -3.2885   -0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9715   -0.9085   -0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720    1.0356   -0.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    2.7594   -0.9699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221    2.6618    0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2778    1.3985    0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2393    4.4176   -1.1460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4297    1.3990    0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    1.1552    1.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4135   -0.4248   -0.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -2.7062   -1.2796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7794   -3.0029    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -2.8849   -1.2350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0320   -2.8970    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8744   -4.2301   -0.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4518   -1.2790    0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9233    0.0597   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5911    0.0430    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2694   -1.9596   -2.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4764   -3.3421   -1.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -3.8719    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 12  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  4 15  1  0  0  0  0
  4 22  1  0  0  0  0
  5 19  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  2  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60423857

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
50
51
76
42
54
71
70
49
11
59
37
4
79
31
1
7
39
29
15
30
47
3
75
41
28
53
48
78
46
25
45
60
20
10
16
19
72
40
23
44
32
36
24
21
58
66
8
38
64
17
63
26
65
12
34
74
35
18
9
5
33
73
56
43
55
52
69
80
57
77
27
22
14
68
67
6
13
61
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.05
11 -0.15
12 0.41
13 -0.15
14 0.08
15 0.08
16 -0.15
17 -0.11
18 0.29
19 0.57
2 -0.46
20 0.44
21 0.28
22 0.28
23 -0.29
24 -0.3
25 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
33 0.37
4 -0.36
42 0.15
43 0.15
44 0.15
5 -0.57
6 -0.57
7 -0.73
8 0.05
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
5 1 6 9 10 17 rings
6 8 11 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0399FEB100000002

> <PUBCHEM_MMFF94_ENERGY>
63.3792

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.601

> <PUBCHEM_SHAPE_FINGERPRINT>
12403259 327 16773511178506546824
12596602 18 15697426853868962242
13402501 40 18341332198128835110
13533116 47 18059858376199593761
13551218 46 18411139160488749579
13561361 72 18410849924416925442
14211702 104 18116439331161190355
14251740 57 18341618109484574054
14617045 38 18341901805165144030
14790565 3 16825313213241136045
15250474 111 18051407671662726471
1768 124 18270680982383746775
1813 80 17313100860745433220
1979834 28 18343018921747698442
20403669 9 18334574633601846890
21792934 111 18339371795283064441
21859007 373 17969206868722494093
23559900 14 18340493360312709100
3004659 81 18040440992553350444
314173 41 18260267477581344496
3633792 109 18342450393259864117
404807 14 17409668557758203735
463206 1 18189616227423712066
5047190 48 18195802101812502540
56633871 153 18339082696111869923
6433294 58 18268146449321011390
6823239 73 18270681949131001530

> <PUBCHEM_SHAPE_MULTIPOLES>
474.04
12.76
4.56
1.14
4.89
0.4
0.21
6.87
4.07
-2.33
-1.73
-1.3
-0.06
1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.964

> <PUBCHEM_SHAPE_VOLUME>
280.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$