60614039
  -OEChem-04252423073D

 60 62  0     1  0  0  0  0  0999 V2000
   -5.0277    1.2558    1.4838 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701   -2.1385   -1.7096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2768    3.2092   -1.3760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6349    3.4862    0.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782   -2.2715    0.0164 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7531    0.3731   -0.9303 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866   -2.6892    0.0433 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -0.4657    0.6513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7483    0.0021   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1974   -1.9759    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -0.8444    0.2606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9249   -2.7518    0.7995 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4158   -3.0597    0.3219 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2322    0.3322    0.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1450   -4.5402    0.0847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5489   -2.5795   -0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    1.1928   -0.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1711    1.7611    0.3097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0194   -2.2878   -0.5936 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7496   -1.1932    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6160    1.3879   -2.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9213    0.0557    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    1.0714   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0966    0.1942    1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    2.2255   -0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3303    1.3484    1.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    2.3640    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1444    2.9887   -2.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189    3.5492    2.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7962   -0.3111    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    1.0560    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9198   -0.0568   -1.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4785   -2.1837   -0.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0266   -2.3318    1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3046   -0.4529   -0.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2753   -0.6721    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7281   -2.6739    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1588   -3.7982    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7083   -2.9192    1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633   -4.7164   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4425   -4.9925    0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880   -5.0986    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484   -3.1070    0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9837    2.4276    0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8205   -1.9591   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6523   -3.1799   -0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0400   -1.5705    1.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6889   -0.9463   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5974    1.8370   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737    0.4299   -2.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0596    2.0452   -2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    0.9054   -1.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424   -0.5896    2.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7119    1.3862    2.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0717    3.8706   -3.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8229    2.1301   -3.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1909    2.9111   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2902    4.5077    1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4218    3.5446    2.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    2.7645    2.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60614039

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.08
11 0.27
12 0.27
13 0.33
14 0.2
16 0.57
17 0.05
18 -0.11
19 0.3
2 -0.57
20 0.14
21 0.18
22 -0.14
23 -0.15
24 -0.15
25 0.08
26 -0.15
27 0.08
28 0.28
29 0.28
3 -0.36
4 -0.36
43 0.37
44 0.15
5 -0.81
52 0.15
53 0.15
54 0.15
6 -0.57
7 -0.73
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 acceptor
1 7 donor
5 1 6 14 17 18 rings
6 22 23 24 25 26 27 rings
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
039CE59700000003

> <PUBCHEM_MMFF94_ENERGY>
67.7868

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10439779 11 18126267874038366224
10675989 125 18412830166228080296
10763959 59 18115304467145410605
10811444 77 18336255757127448309
10842077 115 17483947555930773457
11059048 146 18195825160943425185
12633257 1 18261097578684865802
12769317 202 18338229376003774483
13402501 40 18337106765725168133
14251764 38 18339360872242753199
14681490 219 18128811950481899329
14848178 96 18410575089369580867
15003188 100 18411412891592355751
15064981 194 18342465842283309439
15082195 135 18342725326637756703
151778 21 18335708294493728052
15238133 3 18336548304935945050
15322687 12 18411982468252663706
16067690 210 16371002967302746181
16992727 255 18045521935224257540
17921350 177 17678432260970251492
18470217 77 17240492425300450137
20715895 44 18336261258531972771
21133410 127 17900815264841379837
21298829 104 18201999889416978864
21315763 76 18341325600815994803
21344244 78 17686034133698936194
21388113 180 18113897148392136869
21475661 188 18334293166999338474
21860390 5 18130512937645312126
21987440 362 18051970609533735604
23559900 14 18341611490761051643
24893992 56 18335703789584958763
27425 322 17241325905588204161
3298306 158 18342173418754388161
338550 245 18124891070141740657
4066623 53 17838351692040965982
474 4 18412823560578668451
508706 21 18116432536401549733
513532 50 17418375783801260564
53794403 172 18334864938846819021
6443956 14 18341614772300331248

> <PUBCHEM_SHAPE_MULTIPOLES>
568.1
13.14
5.24
1.73
19.35
1.55
-0.5
-8.34
-4.46
-4.46
-0.04
0
-1.72
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1170.549

> <PUBCHEM_SHAPE_VOLUME>
329.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$