60159039
  -OEChem-04252408023D

 63 66  0     1  0  0  0  0  0999 V2000
   -5.3601    1.7114   -1.3089 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622    1.2434   -1.8941 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5097    0.5239   -2.0494 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9029    2.6363   -1.6477 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6253    3.1082    3.0387 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -0.6460    0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3175   -2.5345   -1.6568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -3.9780    0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009   -0.9595    0.3641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6810    2.1319   -0.8801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8083    2.2235   -2.5484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6689   -2.9309    1.1780 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9991    1.2364    0.6665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2885   -0.0099   -1.2971 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1461   -1.6796    1.1395 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2695   -1.7406    0.0710 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6972   -1.3322    2.5379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6803   -0.1739    2.4847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -0.4985    1.4771 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7572   -1.6399   -1.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7965    0.6279    1.3974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -3.0716    0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1549   -4.0727    1.9311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372   -2.1091   -0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -1.8822   -1.5592 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0957    0.1873    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5902   -1.4979   -0.3620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9553   -1.0485   -2.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0128   -0.6456   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986   -0.4230   -2.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3191    1.0964    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3173    1.3784   -1.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2392    2.1310   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8869    2.3290   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7085    2.2635    1.3020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0040    2.6594    0.7440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8254    2.5940    2.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731    2.7921    2.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5167   -0.8459    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296   -2.6776    0.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215   -2.1879    2.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1314   -1.0927    3.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446    0.7354    2.1845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028   -0.0014    3.4808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2690   -1.4387    1.7563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5157   -0.5953   -1.6233 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5791   -1.9013   -2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0471    0.9842    2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    1.4714    0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102   -4.2045    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6760   -4.9934    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3169   -3.8960    2.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2333   -1.6820    0.4953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -0.8881   -3.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7290    2.1533    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5250    0.2037   -3.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9752    1.8019    0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6872    0.0829    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9678   -0.4828   -0.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4983    2.2384   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7558    2.1062    1.5432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9508    2.8128    0.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1898    2.6951    3.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 14  1  0  0  0  0
  1 33  1  0  0  0  0
  2 32  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 38  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 25  1  0  0  0  0
  8 22  2  0  0  0  0
  9 26  2  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 26  1  0  0  0  0
 13 31  1  0  0  0  0
 13 55  1  0  0  0  0
 14 29  1  0  0  0  0
 14 59  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 60  1  0  0  0  0
 35 37  2  0  0  0  0
 35 61  1  0  0  0  0
 36 38  2  0  0  0  0
 36 62  1  0  0  0  0
 37 38  1  0  0  0  0
 37 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159039

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
9
112
100
48
117
88
20
7
116
4
17
111
114
74
87
70
125
73
67
126
54
78
92
110
96
77
97
61
98
15
47
80
101
91
52
107
30
36
127
69
86
66
57
25
72
121
102
113
56
59
16
120
21
115
62
27
123
89
106
45
103
24
90
22
81
55
32
119
10
85
3
122
75
104
19
124
26
18
46
33
34
39
11
41
8
35
82
5
37
68
84
6
76
38
13
109
40
108
105
43
14
94
23
2
28
12
49
118
51
64
31
63
53
29
93
71
60
79
50
44
58
95
65
83
99

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 1.45
10 -0.65
11 -0.65
12 -0.66
13 -0.73
14 -0.76
15 0.3
16 0.28
19 0.28
2 -0.34
20 0.28
21 0.06
22 0.54
23 0.3
24 0.09
25 0.08
26 0.57
27 -0.15
28 -0.15
29 0.2
3 -0.34
30 -0.15
31 0.3
32 1.02
33 -0.01
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.19
4 -0.34
5 -0.19
53 0.15
54 0.15
55 0.37
56 0.15
59 0.42
6 -0.56
60 0.15
61 0.15
62 0.15
63 0.15
7 -0.36
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 11 acceptor
1 13 donor
1 14 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
6 24 25 27 28 29 30 rings
6 33 34 35 36 37 38 rings
6 6 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0395F43F00000001

> <PUBCHEM_MMFF94_ENERGY>
99.3316

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.844

> <PUBCHEM_SHAPE_FINGERPRINT>
10454371 7 18201722881533543368
10577160 183 18272091540581832746
10670039 82 17988913457758897145
11007060 377 17967813872845530766
11211813 163 17774450365514820500
11410812 94 17775847918219910384
1200032 147 17702393853702890427
12156800 1 17981926135095892393
12728209 76 18042393643642333408
12788726 201 17844789427094374729
13782708 43 14907313382780525533
14114211 68 18339632335903463011
14347329 18 18131343099168129202
14840074 17 18334288730477651981
14931854 50 17988347179781178693
15324884 4 17341790567878136411
15975801 100 18266172838765840800
19958102 18 16773799216820838550
21033650 10 18271242824309562650
21458453 9 15213304170297933004
21772528 278 18268167399691336817
23536364 44 16271929298648442392
3552219 110 17534078629174327787
3610482 184 18412554201994687528
38570 142 18340202999138327018
392239 28 13262684698900583767
397830 11 11314309473635679870
4258327 124 18113339729776213981
437795 70 17561074813332002480
469060 322 16732987535499641939
50677037 204 18408320017182148164
513202 73 10447931671850607490
563151 74 15647046041367834408
5937810 71 17969798548166008084
6036956 94 18123466077883048493
6700243 42 16555051476790261351

> <PUBCHEM_SHAPE_MULTIPOLES>
706.62
16.76
4.53
2.94
36.41
1.52
-0.08
-16.99
10.78
-4.27
-2.08
-0.35
-0.58
-2.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1501.464

> <PUBCHEM_SHAPE_VOLUME>
395.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$