60485558
  -OEChem-04232409113D

 60 62  0     0  0  0  0  0  0999 V2000
    5.4037    1.5014   -0.8539 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1544    2.4558   -0.5468 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6275    2.7674    0.9695 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646    2.6320   -1.1206 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2501    2.3188   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4569    1.6127   -2.2959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7424   -0.7379    1.1229 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7777    1.6686   -0.3428 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    1.2218    0.7908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.8369    0.5708 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8649   -2.4111   -0.4236 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    1.7051    1.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    0.7614   -1.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    2.1293    1.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2036   -0.6644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    1.6128    1.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6885   -0.1881   -0.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    0.4158    0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1775   -0.5168    0.8354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4216   -1.1949   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5293    0.0313    0.3170 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3998   -1.8521    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6439   -2.5301   -1.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331   -2.8588    0.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7468    0.6058   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4195   -1.3542    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7450   -1.5908   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546   -0.2053   -0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3707   -4.2865    0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -2.1651    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8929    2.0868   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7608   -3.8517   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1367   -1.8239   -0.7961 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7603    0.7204    1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2485    2.4312    1.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9276    0.8026   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371   -0.2714   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9943    2.1110    2.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9728    3.1625    1.0989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1914    2.1968   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805    0.5048   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.8921    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    2.4751    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3899    0.2503    1.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0390   -0.9630   -2.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5419    1.8381    0.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7819   -2.0955    2.1597 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4334   -3.3054   -1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -1.8781    0.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7905    0.2657   -0.5768 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930   -4.5750    0.3398 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2242   -4.4535    1.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728   -4.9476    0.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3924   -3.2371    0.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0243   -4.2559   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4933   -4.1451    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7115   -4.3468   -0.5300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5134   -1.1616   -0.0086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0564   -1.2689   -1.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9053   -2.5892   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 31  1  0  0  0  0
  7 18  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 46  1  0  0  0  0
 11 27  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 25 31  1  0  0  0  0
 26 30  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 54  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60485558

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
70
95
73
35
100
97
117
26
43
71
136
5
25
109
9
88
63
37
92
81
54
79
85
89
128
78
45
137
75
74
110
24
11
142
67
94
58
62
64
46
50
130
104
30
87
65
135
86
80
103
16
132
147
115
69
31
125
99
77
101
107
32
119
124
82
10
36
118
126
41
27
106
68
48
76
61
39
96
3
93
40
90
59
49
144
105
122
123
34
14
139
4
143
141
60
28
113
19
121
114
51
98
91
33
131
145
55
20
44
102
120
38
140
15
112
29
72
138
134
22
17
129
133
116
127
111
8
42
21
66
6
53
146
84
83
2
12
56
57
13
47
108
23
7
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 1.45
10 -0.55
11 -0.84
12 0.36
13 0.36
14 0.27
15 0.27
16 0.33
17 -0.01
18 0.57
19 -0.15
2 -0.34
20 -0.15
21 0.12
22 -0.15
23 -0.15
24 -0.14
25 -0.14
26 -0.15
27 0.1
28 -0.15
29 0.14
3 -0.34
30 -0.15
31 1.16
32 0.37
33 0.37
4 -0.34
44 0.15
45 0.15
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.15
54 0.15
6 -0.65
7 -0.57
8 -0.85
9 -0.81

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 donor
1 11 cation
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 cation
6 17 19 20 22 23 24 rings
6 21 25 26 27 28 30 rings
6 8 9 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
039AEFB600000001

> <PUBCHEM_MMFF94_ENERGY>
84.5973

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.689

> <PUBCHEM_SHAPE_FINGERPRINT>
10209105 3 18339640166458090199
117089 54 17414453688888015822
11719270 70 17917993841392411918
11796584 16 18410577262828689752
13533116 47 18410578379789250984
1361 4 18339643450683316863
13782708 43 18272368711225501615
14118638 360 18339931510240206412
14347332 77 18413672417719734633
15183329 4 17822010913046435176
15230672 131 18265612092314583307
15352257 5 18412546526239179183
15419008 42 17984138149957855932
15475509 35 18201712977702482098
17134984 74 18340492270256016502
19958102 18 18187362138228973095
20028762 73 18270684156787195430
21585483 132 18188761756914209282
21641784 216 14707202185120959510
21781055 127 17558829491299548017
23522609 53 18124349126826280993
23559900 14 18342168964583912489
23569943 247 18264488390751158027
25269216 80 15720537510079698858
3004659 81 18335989688625436000
3986486 107 9150602596356722634
4046055 25 18333453127384225964
4197921 191 18336551606874181140
4258327 124 11169913884119306467
439807 62 18341614845520678823
504579 68 17603859014635264595
5085150 59 18059572451943271903
531348 171 18336266739411532425
5718773 13 18342173375536144603
5719381 36 17916857053955055351
59682541 52 17821450175275666518
6697151 62 17489008405868800304
99344 41 18408881807335747954

> <PUBCHEM_SHAPE_MULTIPOLES>
623.62
24.82
4.29
1.31
11.64
3.06
-0.2
16.79
-4.63
-0.56
0.16
-1.75
-0.39
-1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1304.377

> <PUBCHEM_SHAPE_VOLUME>
358.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$