60157302
  -OEChem-04252407353D

 71 75  0     1  0  0  0  0  0999 V2000
    2.4366   -2.0433    1.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -3.1235   -0.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    2.3128   -0.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104   -1.7682   -1.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0009    1.0117   -1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4085    4.1339   -0.4452 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1912    1.2484   -0.4385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1028   -0.1932   -0.3140 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -1.0415    0.6230 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2582   -1.2962   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1730   -0.8701    0.6849 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1846   -1.7407    1.6647 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0723   -0.6558    1.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9616    0.1825    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9484    0.2104    0.3612 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2270   -0.1713   -0.6392 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897   -2.3626    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3122    0.2187    0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4410   -0.8934   -1.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4104   -2.3078   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1991    1.3521   -0.3001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0578   -1.9972   -0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7174   -0.5655   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6431   -3.0508    2.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    2.3695   -1.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9916    0.1610   -1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    3.4286   -0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1593   -1.1920    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4058    0.4204   -0.5238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5190   -0.9778    1.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3726   -0.4673    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -4.1185   -1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7753    3.8610    1.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    4.8989    1.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6066    5.0265    0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8031   -1.6935   -1.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -0.4808    1.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3699   -1.0650    2.5125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6528   -1.5280    1.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652   -0.0832    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6730    0.6918    1.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5228    0.3888    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8152    0.5391   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7358   -3.3585    0.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4858   -2.1179    1.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8618    1.0943   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3698   -0.3706   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3753   -0.9407   -2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3131   -3.0393   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3287   -2.5441   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1370   -0.6532   -1.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9382   -1.5887   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -3.9088    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -2.9992    2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233   -3.2958    3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    2.8386   -1.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7047    2.0150   -1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -1.0718    1.4585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -2.1819    0.2840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6385    0.4881   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3681    1.4320   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9160   -1.8882    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4467   -0.2061    2.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2653    0.0694    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6893   -1.3096   -0.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -4.9605   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -4.4716   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829   -3.7153   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052    3.4826    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    5.4810    2.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4673    5.6699    0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  2 32  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 26  2  0  0  0  0
  6 27  1  0  0  0  0
  6 35  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 36  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  0  0  0  0
 12 24  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 23  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 20  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 25 27  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 27 33  2  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 31  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 32 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 34  1  0  0  0  0
 33 69  1  0  0  0  0
 34 35  2  0  0  0  0
 34 70  1  0  0  0  0
 35 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60157302

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
69
61
74
71
26
63
82
45
80
29
85
23
20
94
51
14
25
40
50
89
55
33
48
38
58
53
13
92
54
77
78
52
66
83
34
76
27
30
21
79
6
93
67
9
73
56
72
41
90
43
10
46
11
15
81
59
47
1
87
5
18
65
3
37
7
68
35
91
70
60
36
64
32
57
86
44
31
16
84
28
49
88
8
75
19
39
62
17
22
2
42
12
24

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
11 0.42
12 0.28
14 -0.03
15 0.06
18 -0.29
2 -0.43
21 0.57
22 0.66
23 0.06
25 0.48
26 0.57
27 -0.04
28 0.3
29 0.3
3 -0.57
32 0.28
33 -0.15
34 -0.15
35 -0.01
4 -0.57
46 0.15
5 -0.57
6 -0.28
69 0.15
7 -0.47
70 0.15
71 0.15
8 -0.66
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 10 16 17 19 20 rings
5 6 27 33 34 35 rings
5 8 28 29 30 31 rings
6 1 9 11 12 14 18 rings
6 7 9 13 14 15 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
0395ED7600000004

> <PUBCHEM_MMFF94_ENERGY>
85.2008

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.776

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17677040253289590545
10050765 1 18124314063282442527
10076449 9 18341901758226705710
102385 1 17908979151641236454
10930396 42 18196908069293005738
1100329 8 18338794627769483610
11049842 53 17538009452100630612
11331351 85 17774720857453280664
11578080 2 17416390186082024962
12058002 1 17344379767347749222
12166972 35 18201720656565950089
12788726 201 18263362491687761946
13140716 1 18118110609676528857
13590594 115 18341336600138329321
14068700 675 17917707981085130793
14713325 29 17767122008740775860
14849402 71 18338244863703901345
14955137 171 18413110550097987295
15198563 99 18198066867979942012
15439362 3 18266176317088119732
15775530 1 17683814576610111370
15840311 113 17346591993902000993
15927050 60 17979918529367905500
18681886 176 18343014493589287931
19319366 153 17894907413193445714
20775438 99 17764839756992531438
21049683 271 18187372033928906717
21927370 108 18269285573299906704
21987440 362 15264279539664559025
22311459 1 18412263917955988167
23559900 14 18270392905588290424
24180151 248 17770512940834349462
24771750 20 17973457773748583340
25019877 29 17131832032537522782
283562 15 18119533137753321944
3178227 256 18336274496022177539
437795 51 18187369877765282545
484989 97 17895492413012559770
5171179 24 18046637968620523722
6669772 16 18192991741074750276

> <PUBCHEM_SHAPE_MULTIPOLES>
675.11
13.49
5.65
1.51
12.11
7.6
-0.28
-7.19
2.04
-6.36
-1.4
0.26
-0.4
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1451.592

> <PUBCHEM_SHAPE_VOLUME>
370.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$