60186985
  -OEChem-04162401173D

 70 75  0     1  0  0  0  0  0999 V2000
    3.2605    1.0098   -1.7090 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0601    4.5037   -2.4618 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9592    2.0860   -2.6331 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -0.2958   -2.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4194   -2.2527    3.2717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1074    2.6411    0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660   -6.8684   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3770    4.5566    1.3327 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.8303   -0.6098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7791    0.4063    1.3284 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5917   -3.2898    0.8624 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475    1.2269    0.8693 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4259   -0.2477    0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9584   -0.0712    0.5928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5822    0.3709   -0.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3249    0.6208    1.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1094   -1.7023    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3449   -1.9523    1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -0.9695    1.5987 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4033   -2.9037   -0.0941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -3.8934    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4949   -1.1955    3.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    1.5177    0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534   -3.2771   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5297    1.5806   -0.6200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -5.2318   -0.1838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -4.6122   -1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718   -5.5743   -0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4515    2.8589   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6097    0.7528   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8981    1.8546    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4531    3.3095    0.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6113    1.2033    0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    2.4816    1.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5032    2.8903   -0.8202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2291    1.4373    0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0470   -7.8072   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4390    3.5086   -1.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1651    2.0558   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7700    3.0913   -1.6316 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2460    5.3502    0.9764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    0.4471    1.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5784   -0.9592    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5848   -0.3350   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0822    1.2059   -1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0632    0.3314    2.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645    1.6783    1.3768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2481   -1.1081    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4285   -3.7639    1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9191   -0.3038    3.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590   -1.4468    3.6065 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083   -2.5478   -1.0943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1679   -5.9307    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -4.8921   -1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3169    0.4660    1.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5358   -2.3760    4.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    3.4606   -0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6943   -0.2476   -0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4517    0.5586    0.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3162    2.8269    1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    3.2413   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5500    0.6315    0.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2716   -8.7842   -1.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0009   -7.5740   -1.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1450   -7.9031    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2014    1.7311   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4985    3.5730   -2.2771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3485    6.3093    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    4.8980    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2287    5.5679   -0.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 25  1  0  0  0  0
  2 38  1  0  0  0  0
  5 22  1  0  0  0  0
  5 56  1  0  0  0  0
  6 23  2  0  0  0  0
  7 28  1  0  0  0  0
  7 37  1  0  0  0  0
  8 32  1  0  0  0  0
  8 41  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 21  1  0  0  0  0
 11 49  1  0  0  0  0
 12 23  1  0  0  0  0
 12 31  1  0  0  0  0
 12 55  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 24 27  2  0  0  0  0
 24 52  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  2  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 54  1  0  0  0  0
 29 32  2  0  0  0  0
 29 57  1  0  0  0  0
 30 33  1  0  0  0  0
 30 58  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  2  0  0  0  0
 33 59  1  0  0  0  0
 34 60  1  0  0  0  0
 35 38  1  0  0  0  0
 35 61  1  0  0  0  0
 36 39  2  0  0  0  0
 36 62  1  0  0  0  0
 37 63  1  0  0  0  0
 37 64  1  0  0  0  0
 37 65  1  0  0  0  0
 38 40  2  0  0  0  0
 39 40  1  0  0  0  0
 39 66  1  0  0  0  0
 40 67  1  0  0  0  0
 41 68  1  0  0  0  0
 41 69  1  0  0  0  0
 41 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60186985

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
129
124
105
49
102
109
84
23
112
63
43
20
97
111
147
122
125
83
134
60
88
99
5
16
91
32
35
1
101
9
130
142
93
127
4
135
151
138
78
42
30
86
89
3
59
44
24
106
12
37
119
71
55
145
27
36
72
107
34
98
120
100
56
144
45
74
150
53
82
117
133
92
143
85
80
118
13
58
28
132
11
50
65
19
54
108
33
57
95
149
115
25
121
22
87
140
14
136
66
21
103
110
137
18
61
81
26
67
48
79
15
94
77
139
51
47
146
17
7
38
113
69
73
96
62
123
29
68
126
6
76
141
75
46
64
31
70
10
116
148
131
8
104
114
128
39
41
40
90
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 1.45
10 -0.66
11 0.03
12 -0.55
13 0.16
14 0.31
15 0.31
16 0.3
17 -0.16
18 -0.33
19 0.48
2 -0.19
21 -0.15
22 0.28
23 0.69
24 -0.15
25 -0.01
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.65
30 -0.15
31 0.12
32 0.08
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.28
38 0.19
39 -0.15
4 -0.65
40 -0.15
41 0.28
49 0.27
5 -0.68
52 0.15
53 0.15
54 0.15
55 0.37
56 0.4
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.15
61 0.15
62 0.15
66 0.15
67 0.15
7 -0.36
8 -0.36
9 -0.75

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 11 cation
1 11 donor
1 12 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 9 13 14 15 rings
5 11 17 18 20 21 rings
6 10 13 16 17 18 19 rings
6 20 21 24 26 27 28 rings
6 25 29 30 32 33 34 rings
6 31 35 36 38 39 40 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0396616900000002

> <PUBCHEM_MMFF94_ENERGY>
116.7468

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.402

> <PUBCHEM_SHAPE_FINGERPRINT>
10256941 240 18338804536222034724
10290309 65 18269294494031214050
10319688 77 17257934221862548122
10653451 467 18045216047310057174
10673678 19 18411413973623102435
11720765 8 17690836766328788863
12422481 6 17748550342208739236
13692114 37 18334571373769506213
14394314 77 17331966530801143474
14415360 78 18058739142578276889
15082195 135 18122908625365751699
15264996 151 16824733276923771386
15950262 2 15435162510012449118
16114785 44 18197771313751430903
16988056 13 17759238501078165405
19304144 158 18187920648136321917
19319366 153 18272643502927132173
20775438 99 18263637369658529087
21304303 282 18269543004654458446
21859007 373 18333733545803840156
23559900 14 17833543506407053545
24771293 8 17692247444164233218
376196 1 18260828168170855137
4015057 19 17688332100421605355
4017518 198 18339088099450202454
4366758 6 18342166744612775624
45266715 3 18272376317728608532
508180 173 17033606938085152521
6004065 56 18050284761232982958
6371380 46 18341061727258906742
6695519 79 18269859617243576907
9981440 41 18408892853701021979

> <PUBCHEM_SHAPE_MULTIPOLES>
785.2
14.85
10.29
2.2
4.16
19.96
0.51
-30.18
-2.53
-2.11
-3.96
1.56
-0.33
5.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1709.613

> <PUBCHEM_SHAPE_VOLUME>
434.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$