45272116
  -OEChem-04262411013D

 56 59  0     0  0  0  0  0  0999 V2000
    0.6525    2.7236    0.1684 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535   -1.5488    2.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8099    0.4794   -0.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2438    0.6828   -0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9036    1.3698   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617   -0.6387   -1.0915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    0.8254   -0.2507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960   -0.4460   -0.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0045   -0.0669    0.4454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5061    0.2364    0.4489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    1.4871    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3224    2.6646    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -1.7940   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1038   -1.4544   -1.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2093   -0.4625    1.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.7259    0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7633   -2.7806   -2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3950   -2.6155   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0259    0.8175   -0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1153    0.0488    0.4360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6935   -0.1337    1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210   -0.1114    1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -0.7886    1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -0.8672    2.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2092    1.6549   -1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.1404   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4489    1.7335   -1.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.9777   -1.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002   -2.8595    1.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5927    0.3547   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4566    1.7555   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5799    0.2058    1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8525   -1.1475    0.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9473   -0.0861   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6586    1.3198    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630    3.0815    1.1403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259    2.5630    1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5159    3.3953   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375   -1.9325   -1.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1755   -1.3534   -1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0812   -1.5478    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7547   -0.1558    2.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -3.6901   -2.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2943   -3.3956   -2.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1860   -0.4546    0.7213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8546    0.9424    1.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1771   -0.6449    2.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6652   -0.1823    2.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -1.5152    3.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020    2.2537   -1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169   -0.4306    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5770    2.3827   -2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4850    1.0399   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2368   -3.4780    1.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2167   -2.8287    0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9973   -3.3098    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 23  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  7  2  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 15  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 17  1  0  0  0  0
 13 39  1  0  0  0  0
 14 18  1  0  0  0  0
 14 40  1  0  0  0  0
 15 21  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 23  1  0  0  0  0
 20 26  2  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45272116

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.57
11 0.57
12 0.18
13 -0.15
14 -0.15
16 0.09
17 -0.15
18 -0.15
2 -0.36
22 -0.15
23 0.08
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.28
3 0.05
39 0.15
4 0.26
40 0.15
43 0.15
44 0.15
48 0.15
49 0.15
5 -0.33
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.15
7 -0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 cation
5 3 5 6 7 8 rings
6 16 19 20 22 23 24 rings
6 19 20 25 26 27 28 rings
6 6 8 13 14 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02B2CC3400000001

> <PUBCHEM_MMFF94_ENERGY>
85.3233

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.715

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17846510230883371645
10674148 151 17418386783323132060
12236239 1 18261108552579624836
12422481 6 18201434740772708231
12553582 1 18342444972072146516
12633257 1 17417512692383954666
12730499 353 16877943862844968520
12788726 201 18341333310040211384
13009979 54 18193263106325849648
13140716 1 18058157513780065205
13383668 1 12685356505201787632
13533116 47 18040155123445417641
13726171 33 17913780680491680356
13782708 43 15358249382156933800
14294032 229 18131634466103797645
15537594 2 18335698368850414454
16728300 4 18118391861473689315
16752209 62 18200294594058119724
1813 80 17825373099946879458
19319366 153 18187078494800063330
21033648 29 16056589997788062142
21781051 124 18342190972159730847
22182313 1 18057322782712641645
22956985 138 17981052907799608303
23522609 53 18118150068132998909
23569914 2 13395507752837382059
2838139 119 13254811109842077587
3009799 131 7925636562432281069
3178227 256 18271821146214518273
34797466 226 15864076498238099909
4340502 62 17240486943708766569
46194498 28 15936410065552425078
465052 167 18333734619951320089
5104073 3 17986937730032367291
5385378 56 17703520896092691143
54039377 194 18261107410345450650
59755656 215 16988293001555508885

> <PUBCHEM_SHAPE_MULTIPOLES>
580.09
15.94
2.66
2.14
24.67
0.94
0.43
0.46
8.37
-1.11
-0.9
-1.08
1.26
-3.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1268.429

> <PUBCHEM_SHAPE_VOLUME>
317.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$