60186681
  -OEChem-04252403473D

 75 80  0     1  0  0  0  0  0999 V2000
    1.1741   -4.3107   -0.4703 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0104    3.9896   -0.5901 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6043    4.2720    1.9827 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1722   -4.7128   -1.8600 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9530   -5.2741    0.5861 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4972    3.7598   -0.8043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0994   -0.5849   -0.6622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645    1.9076    0.2854 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0849   -3.0032   -0.2662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0639    2.0020    0.2713 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8684    1.9167   -0.4794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3156   -0.4586    0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793   -1.6920    1.2143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189   -0.9256   -1.1519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2449    0.5377    0.8473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6567    0.2662    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7511    1.6390    0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    2.6136    0.5601 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1303   -2.5679    1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983   -1.8492   -1.1839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9853   -0.2108   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8395    0.8963    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    3.2332    1.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6725    2.6215   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5564   -1.4679   -0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2226    0.8037   -0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -3.4902   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9375   -1.5757   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7577   -0.4554   -0.4605 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037   -3.4351    1.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107   -2.8965   -1.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1813    2.4460   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4119   -2.7863    1.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189   -2.2480   -0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1195   -2.1927    0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2760    1.5903   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3803    3.8234   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8860    0.6006   -0.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9473   -2.7269    2.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    2.1116   -0.6598 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6739    4.3448   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7683    3.4891   -0.5637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -2.3240    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5436   -1.3731    2.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7345   -0.0606   -1.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -1.4673   -1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000    0.6575    1.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7636    0.1382    0.7583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7600    3.4112   -0.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2932   -3.4385    1.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7415   -2.0261    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1922   -1.2885   -0.9016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4275   -2.2067   -2.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4132    2.9477    0.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6694    3.6777    2.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8840    2.5019    2.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9413   -2.3584   -0.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8047    1.7146   -0.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3653   -2.5493   -0.7692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244    0.9063   -0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881    4.6558    2.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6580   -3.8899    1.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401   -2.9252   -2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1697   -1.7855   -1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604   -1.6815    0.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    0.5193   -0.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5730    4.5346   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8456    1.0302    0.4421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6171    1.3276   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9268    0.3131   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5215   -1.8689    3.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7036   -3.6399    3.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0385   -2.6325    2.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4214    1.4452   -0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8305    5.4165   -0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2 42  1  0  0  0  0
  3 23  1  0  0  0  0
  3 61  1  0  0  0  0
  6 24  2  0  0  0  0
  7 29  1  0  0  0  0
  7 38  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 24  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 54  1  0  0  0  0
 11 24  1  0  0  0  0
 11 32  1  0  0  0  0
 11 60  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 20  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 23  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 22  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 25 28  2  0  0  0  0
 25 57  1  0  0  0  0
 26 29  2  0  0  0  0
 26 58  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 29  1  0  0  0  0
 28 59  1  0  0  0  0
 30 33  2  0  0  0  0
 30 62  1  0  0  0  0
 31 34  1  0  0  0  0
 31 63  1  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  2  0  0  0  0
 34 64  1  0  0  0  0
 35 65  1  0  0  0  0
 36 40  1  0  0  0  0
 36 66  1  0  0  0  0
 37 41  2  0  0  0  0
 37 67  1  0  0  0  0
 38 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 39 71  1  0  0  0  0
 39 72  1  0  0  0  0
 39 73  1  0  0  0  0
 40 42  2  0  0  0  0
 40 74  1  0  0  0  0
 41 42  1  0  0  0  0
 41 75  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60186681

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
128
70
94
100
76
149
137
122
72
84
134
56
153
125
87
48
157
148
37
89
73
146
138
83
108
139
126
160
155
159
101
86
23
147
161
111
113
154
131
50
151
150
12
120
91
127
44
118
107
85
62
30
96
38
105
99
106
45
145
133
61
35
42
142
34
82
60
46
10
135
124
29
18
136
115
144
112
17
66
41
33
88
77
141
162
13
28
95
52
16
65
156
79
143
58
140
36
102
32
14
74
67
98
49
5
80
90
11
109
20
57
81
152
129
54
103
59
39
92
158
51
104
53
64
123
93
97
31
110
116
24
121
130
19
114
43
55
7
25
22
6
63
26
68
132
69
9
78
8
75
71
117
40
47
27
119
15
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 1.45
10 0.03
11 -0.55
12 0.18
15 0.3
16 -0.18
17 -0.33
18 0.48
19 0.36
2 -0.19
20 0.36
22 -0.15
23 0.28
24 0.69
25 -0.15
26 -0.15
27 -0.01
28 -0.15
29 0.08
3 -0.68
30 -0.15
31 -0.15
32 0.12
33 -0.14
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.28
39 0.14
4 -0.65
40 -0.15
41 -0.15
42 0.19
5 -0.65
54 0.27
57 0.15
58 0.15
59 0.15
6 -0.57
60 0.37
61 0.4
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.36
74 0.15
75 0.15
8 -0.66
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 10 cation
1 10 donor
1 11 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
5 10 16 17 21 22 rings
6 21 22 25 26 28 29 rings
6 27 30 31 33 34 35 rings
6 32 36 37 40 41 42 rings
6 8 12 15 16 17 18 rings
6 9 12 13 14 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
0396603900000001

> <PUBCHEM_MMFF94_ENERGY>
111.2014

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.319

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18338235952179525189
10290309 65 17832441051798635409
10581848 197 17982410990113061736
10677394 325 18125979771689884311
11135609 187 18337953501601374153
11763715 3 17545627563994074119
12440605 4 18198927837213659025
12522641 33 18336546117895687069
12977781 61 17459488782516098107
1361 2 18410012143727029106
14028597 1 17773341065603927833
140371 6 18268712714867924515
14725015 67 18188482472512457810
15001296 14 18408321103154181150
15082195 135 18340775844929039734
15351339 4 18194673993849572586
15400415 2 18266181815094742684
15439362 3 18408039633089246013
15444296 7 18060409210493761838
15815584 197 18193863619620272999
15890870 6 18339645671429322684
15927050 60 18195807607496703494
15961568 22 18050849919052814838
16067689 302 18340212990240255031
17852330 134 18264468622166344053
21344244 246 18410575123956185719
23559900 14 18269823243508431163
24771750 20 18334584581094264607
25019877 29 17488155155471945494
283562 15 18272664462764188833
3383291 50 18125163993785122016
4017518 198 18269566099426299636
4149490 64 18187368736506905203
469060 322 18050852117896268426
5265222 85 17686910818022607829
6669772 16 18337675320611001967
6700243 42 17051916035543841142
99344 41 18338515343289573117
9961470 85 18268428113613347592

> <PUBCHEM_SHAPE_MULTIPOLES>
811.65
16.64
7.46
1.46
22.59
0.08
0.73
-5.37
-2.81
-12.91
0.05
-1.18
0.65
-3.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
1763.698

> <PUBCHEM_SHAPE_VOLUME>
449.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$