52110687
  -OEChem-04162416023D

 59 63  0     0  0  0  0  0  0999 V2000
    5.5889    0.2509   -1.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7303   -0.3594    0.3421 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0426    0.6658    0.2478 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2435    0.2535    0.1273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3881    2.5037    0.2348 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -0.1458    0.0028 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4358    0.9257   -0.2918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -1.1075    0.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    1.5685    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3016   -0.7735    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0305   -0.8554    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2575    1.1620    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9450   -0.5440   -0.6183 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4153   -1.6706    1.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    0.7742    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407    2.9903    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    2.1394    0.1090 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2444   -1.0478   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7147   -2.1746    1.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6294   -1.8632    0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721    4.3634    0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0602    2.6594    0.0609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3629   -1.5584   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1669    4.8883    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2624    4.0356    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6812   -2.2712   -0.1511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5897    0.5153   -2.6476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -2.6417    0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2025   -2.5620   -1.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6055   -3.3032    0.8829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4253   -3.2235   -1.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1268   -3.5941   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    1.6368   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2568    0.7789   -1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5375   -0.8653    1.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792   -2.1888    0.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3760    1.8204    1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0070    2.5055   -0.2129 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3363   -1.1089   -0.8259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5081   -1.3376    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7345   -1.9201    2.2611 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0090   -0.8496   -1.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0159   -2.8063    2.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6412   -2.2554    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4284    0.1679    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0315    5.0522    0.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9422    2.0310   -0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7212   -1.8426   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8479   -1.8993    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3159    5.9640    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685    4.4417    0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1338    1.1612   -3.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9054   -0.3998   -3.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4335    1.0709   -2.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -2.4190    1.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6665   -2.2769   -2.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1520   -3.5913    1.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8316   -3.4496   -2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0790   -4.1089   -0.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 27  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  2  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 23  1  0  0  0  0
  6 45  1  0  0  0  0
  7  9  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  8 10  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 22 25  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  2  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 30  1  0  0  0  0
 28 55  1  0  0  0  0
 29 31  2  0  0  0  0
 29 56  1  0  0  0  0
 30 32  2  0  0  0  0
 30 57  1  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52110687

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
95
126
129
35
116
56
31
42
101
14
97
110
96
80
68
17
52
48
102
74
57
21
60
63
41
43
89
109
88
70
45
26
4
77
119
40
15
51
98
121
79
103
18
11
66
122
29
23
94
38
90
124
7
36
78
71
120
37
55
81
93
106
128
118
117
49
125
8
67
64
5
72
34
114
19
127
20
115
83
65
30
62
28
82
113
86
104
69
108
84
58
85
50
99
47
12
123
54
32
91
10
76
87
61
16
39
1
24
112
33
92
13
100
9
111
46
107
105
3
59
25
44
75
53
27
22
73
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.36
10 0.37
11 0.1
12 0.72
13 0.08
14 -0.15
15 0.41
16 0.31
18 -0.15
19 -0.15
2 -0.84
20 -0.15
21 -0.15
22 -0.15
23 0.51
24 -0.15
25 -0.15
26 -0.14
27 0.28
28 -0.15
29 -0.15
3 -0.84
30 -0.15
31 -0.15
32 -0.15
4 -0.62
41 0.15
42 0.15
43 0.15
44 0.15
45 0.4
46 0.15
47 0.15
5 -0.62
50 0.15
51 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.87
7 0.37
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 6 donor
4 3 4 5 12 cation
6 11 13 14 18 19 20 rings
6 16 17 21 22 24 25 rings
6 2 3 7 8 9 10 rings
6 26 28 29 30 31 32 rings
6 4 5 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
3

> <PUBCHEM_CONFORMER_ID>
031B255F00000002

> <PUBCHEM_MMFF94_ENERGY>
137.4839

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18339077211675866795
10595046 47 18333455340019369644
10622 236 18187354399009408626
11297750 10 18271231829246260345
11475781 23 11314303928495674170
11809386 21 18408318865539211819
11991303 11 18116989984623145781
12166972 35 17822852095155264823
12760667 363 18337951290162767171
12788726 201 18334289881650031643
13248334 5 17690559007058737689
13540713 4 18128796668666909969
13631057 29 18408881828219435490
13673619 4 17988926712027895067
13690498 29 18341618130743230405
13692115 27 18200877383172187451
13757389 114 18265903454159147957
13782708 43 17989481935641254978
14068700 675 18408601491377104093
14118638 360 18261679268144959132
14347332 77 18411138047506683374
14856354 85 18198622142552465916
14931854 50 17749660879060230163
15082195 135 17531819094593559956
15250474 111 18189610558288583394
15467298 65 18043238063919680090
1577012 14 18041569044955940572
15876981 60 18334582321725663341
15927050 60 18122341268913022035
15968369 26 17324352395503349657
16087824 20 18338796703684697221
16989713 51 18342177756645055167
16992752 21 18410301336348462302
17492 89 18410007779634691728
17686467 74 18339632426446234784
19427546 20 18335702698399469349
21130935 74 18265886975002376458
21639891 77 18130783443523702785
21703447 108 18268135625634284360
21796203 349 18048347671327627667
23081809 10 18041003912916500534
23522609 53 18119280357169136492
23576562 1 18335432266295575092
249057 25 17967818224317347046
3504750 166 17827624861047382322
3610482 184 17969808318408977692
397830 11 17917132980102096448
439807 62 18259986006868355315
504843 32 18120368753901481781
5104073 3 18201717362373857944
513202 73 18271805744150493671
5219985 9 18340771541624445035
5470011 282 17530964738766012526
5969126 39 18411978079218333355
6058803 2 18042967563105493144
6691757 9 18198906903690932505
6698420 124 17555745300242198009
6700243 42 17914085086198636684
6712543 237 15769500932187064991

> <PUBCHEM_SHAPE_MULTIPOLES>
627.77
21.86
5.88
1.33
20.55
5.22
-0.67
-25.06
-3.32
-15.29
0.45
1.91
-0.75
-2.81

> <PUBCHEM_SHAPE_SELFOVERLAP>
1376.632

> <PUBCHEM_SHAPE_VOLUME>
337

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$