60360704
  -OEChem-04182407143D

 47 47  0     0  0  0  0  0  0999 V2000
    2.6322   -3.0817    0.3157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1315    2.6613   -0.3118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5535   -1.4602   -0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    1.3052   -0.1813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188   -1.2083   -0.1706 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3146    1.0239    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    0.2248   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    2.5279    0.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5898    2.8496   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7232   -1.8675    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1524   -1.9768   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9610   -0.7973   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996   -1.0147    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3094   -1.5434   -0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1734   -1.4838   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517    0.5955   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545    1.3015   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -0.7778   -0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669    0.6149   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8502    3.2851   -0.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4744   -2.8822    0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0714    1.7040    1.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2380    0.6690    1.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.8515    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    0.5940   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    0.3522   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5645    3.0442    1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4896    2.9059    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4127    2.5011   -1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7341    3.9340   -0.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5199    2.4039    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150   -1.9217   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0006   -3.0268   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -1.5495    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6083    0.0067    0.5243 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2389   -2.5859   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1231   -2.5662   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019    1.1012   -0.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2626    3.0994    0.5295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    3.0107   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0219    4.3656   -0.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0182   -3.3117   -0.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9771   -3.2094    0.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5016   -3.2592    0.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0071    2.2420    0.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3751    2.3726    1.5973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2827    0.8291    1.7045 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60360704

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
10
9
191
117
113
23
120
190
116
19
107
183
97
22
128
134
33
155
158
5
48
92
163
98
29
8
192
109
1
148
4
143
133
123
151
175
169
12
160
18
142
182
159
89
145
79
168
90
81
100
68
102
16
189
185
103
157
91
11
110
171
126
194
162
94
2
50
114
101
137
135
26
187
6
122
17
124
153
136
140
32
130
129
152
184
41
193
156
13
118
57
71
93
7
73
125
172
31
34
132
77
149
181
59
40
144
3
115
70
99
80
161
66
47
95
108
173
146
88
21
176
76
138
51
44
139
84
63
150
20
127
164
85
166
86
42
106
104
67
83
121
52
82
64
141
179
15
131
112
174
27
188
55
65
39
154
14
54
87
56
165
30
62
46
53
167
28
78
111
45
61
58
37
49
60
38
24
147
119
75
105
25
96
178
177
35
74
36
72
186
170
69
180
43

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.62
11 0.3
12 0.03
13 -0.14
14 -0.18
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.36
20 0.28
21 0.28
22 0.28
3 -0.36
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.36
5 -0.66
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 9 hydrophobe
6 12 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
039908000000000A

> <PUBCHEM_MMFF94_ENERGY>
82.2752

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.457

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408600366396625844
10670039 82 18261965141321519324
11405975 8 18339359665198661762
11595378 159 17313658240168215840
12107183 9 17108745354829357770
13140716 1 18410862023555751411
13402501 40 18269270347820774944
14257110 125 18191305086660277252
14790565 3 18051697642628781945
14849402 71 18260266348764237296
15196674 1 18411418423172232828
15927050 60 16753537707958847916
15961568 22 18262236737530551060
17844677 252 18341901783205387506
19611394 137 17608942215641012818
19930381 70 18337949099333891664
20645477 56 18263084306196992535
21065198 57 18267019466581250166
21623110 236 18411703201137569521
21652331 79 18337390444099443772
23557571 272 18342186565306890391
23559900 14 18268707212798644222
245318 6 17316495191070130580
350125 39 18410294679940281604
4214541 1 18338797797503119678
46194498 28 18059306413637783414
474 4 17822015354327573070
5104073 3 18408323280618107490
67856867 119 18334849503320146786
7097593 13 17465928377033214658
7808743 9 18050000288980724064
9709674 26 18197498411498632287

> <PUBCHEM_SHAPE_MULTIPOLES>
424.29
12.81
3.98
0.75
5.63
0.98
0.09
2.3
1.04
1.39
-0.02
0.03
0.21
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
855.353

> <PUBCHEM_SHAPE_VOLUME>
250.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$