60618560
  -OEChem-04252408493D

 54 56  0     0  0  0  0  0  0999 V2000
    0.0784   -0.1857    3.7888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9314   -1.4203   -0.8861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4185    1.2441   -1.5067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    0.0257    1.9620 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1966   -0.8333   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7393    0.3585    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260   -0.8429   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3123    0.3027   -0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609   -1.9481   -0.2978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198   -1.9671   -1.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7547   -3.0726   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6545   -0.4781    2.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9841   -3.0821   -1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    0.1273    2.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2650    0.4008    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2122    1.3071   -1.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8737    0.6223    1.7855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1233    0.2067    0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1178    1.5033    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0651    2.4098   -1.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9523   -0.1563    1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0179    2.5079   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9872   -0.7863    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674    1.5441    0.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -0.4420   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392    0.8953   -0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4753    1.8885   -0.2905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6111   -2.7619   -0.5226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5961    2.6326   -1.7808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    1.1890    0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8456    0.7531    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3972   -1.9578    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7746   -1.9927   -2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035   -3.9402   -1.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658   -1.4435    2.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -0.6160    3.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4704    0.2450    2.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905   -3.9575   -2.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600   -0.3754    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4745    1.2465   -2.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513    1.5985    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8603    1.5793    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    3.1921   -2.4971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -1.1394    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6821    3.3663   -0.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7496   -1.8102    0.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7327    2.3510    0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    2.9466   -0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -3.4062   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6554   -2.9084    0.5620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6528   -3.0782   -0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4997    2.7273   -2.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680    3.0362   -2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713    3.2057   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 25  1  0  0  0  0
  2 28  1  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 40  1  0  0  0  0
 17 21  2  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 22  2  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 27  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60618560

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
95
13
8
14
111
110
74
145
181
97
60
141
61
10
177
71
125
144
113
15
119
103
101
6
123
33
34
23
198
78
201
90
16
51
135
21
41
179
94
88
5
77
47
131
26
70
7
48
122
28
136
11
164
98
96
22
82
153
20
202
55
154
57
139
64
192
161
185
196
159
25
155
54
66
31
133
114
93
80
63
182
183
208
132
43
124
50
58
140
35
18
188
73
193
1
190
36
92
117
180
38
81
200
65
62
204
165
112
72
175
130
85
157
104
79
100
197
169
4
19
126
152
27
142
12
184
173
89
150
158
143
56
162
107
106
45
163
167
174
170
195
115
171
178
87
199
67
91
30
156
120
194
137
203
151
76
83
39
121
46
29
52
149
44
2
49
138
9
17
189
108
105
172
147
68
116
146
84
191
118
168
24
186
86
128
75
148
166
187
206
37
69
32
42
134
160
205
102
127
207
53
129
176
109
99
40
59

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 -0.15
11 -0.15
12 0.3
13 -0.15
14 0.62
15 -0.15
16 -0.15
17 -0.14
18 0.03
19 -0.15
2 -0.36
20 -0.15
21 -0.18
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 0.08
27 -0.15
28 0.28
29 0.28
3 -0.36
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.66
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.14
6 0.44
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 18 23 24 25 26 27 rings
6 5 7 9 10 11 13 rings
6 8 15 16 19 20 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
039CF74000000003

> <PUBCHEM_MMFF94_ENERGY>
113.6349

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.452

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 15913327949146728735
11069576 57 17559117562502279310
11331351 85 16305104677919539411
11582403 64 18115028619155931250
12633257 1 11530771430568658913
13103583 49 9079123240962701745
13690498 29 16200163066533953729
13911987 19 18127432222640628752
14251740 57 13470393483532671993
14251764 30 12607416468188734260
14767858 380 17418102044129227976
14931854 50 17561087994565197070
15082195 135 18272086067617513665
15475509 35 10592039155130025260
15537594 2 17275385421732356175
18222031 100 15051443882514640889
18608769 82 18128536162226979151
19304144 158 18410849988382239405
19319366 153 17918270935692755254
20511986 3 17749379365560020141
21033648 29 15574719118747698328
21774942 28 17968088686360328364
21968339 14 18410294697094283628
23559900 14 18201990041716312817
25269216 80 18335132147039671311
2748736 6 16660642994116633853
2838139 119 17894631495381715036
3117164 225 10881406464595247560
312425 83 18264494979467729581
3459 39 15864078710103877292
3472631 163 17821447954250151113
3737641 26 12966313530257340580
404807 78 18055071231438068007
465052 167 10953453029895507862
513532 50 17458629956671891818
57359948 33 18127113192021521309
5951187 136 17749673987125850300
7970288 3 15339117892792568213
86090 222 17273964904006797243
9849439 229 15792313551794106381

> <PUBCHEM_SHAPE_MULTIPOLES>
574.22
17.29
3.11
2.6
14.85
1.34
2.34
-8.63
-10.92
-0.65
-2.36
-0.69
-0.28
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
1233.587

> <PUBCHEM_SHAPE_VOLUME>
317.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$