53316278
  -OEChem-04252413263D

 65 68  0     1  0  0  0  0  0999 V2000
   -3.6619    4.1028    1.6091 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9101   -1.9306    0.6830 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8298   -0.4910    1.9028 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728   -2.4987    2.6481 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    5.4337   -0.3090 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856    4.1075    1.2716 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2716    4.7770   -0.2563 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574   -1.7689   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4985   -1.2900    1.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0906   -2.4567   -0.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357   -0.1844   -1.5858 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2254   -1.3176   -2.5370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702   -0.1274   -0.6451 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3200   -2.5702   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -1.4713   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362   -1.2811   -1.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -3.5529   -0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937    0.8973    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767   -3.0982   -0.2754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -3.9413    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -0.2001   -3.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3858   -1.4930    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1703    2.0530    0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3630    0.6813    1.3602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683   -3.1617   -0.9977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1787   -2.6124    1.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9399    0.9817   -2.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9165    2.9926    1.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090    1.6210    2.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5620   -2.7388   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -2.1899    1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5641   -2.2530    0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8858    2.7766    2.4438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    2.1766   -2.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9917    0.8831   -1.5886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    3.1740   -0.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713    3.2726   -1.8264 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3331    1.9793   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8405   -1.8023    1.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6833   -1.8250    0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890    4.3465   -0.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5167    0.2316   -1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4353   -4.4312   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0431   -3.9316   -1.9249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0875   -4.2610    1.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -3.9695    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -4.6755   -0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576   -2.1973   -2.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4295   -0.4539   -3.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2522    0.0399   -4.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9765    2.2360   -0.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442   -0.2087    1.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859   -3.5447   -2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611   -2.5661    1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    1.4539    3.0699 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792   -2.7972   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642   -1.8143    2.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6875    3.5088    3.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5916    2.2684   -3.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5612   -0.0359   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    4.1936   -1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551    1.8930   -0.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7551   -2.6194    1.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9579   -0.8585    0.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3718   -2.0512   -0.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 39  1  0  0  0  0
  3 39  1  0  0  0  0
  4 39  1  0  0  0  0
  5 41  1  0  0  0  0
  6 41  1  0  0  0  0
  7 41  1  0  0  0  0
  8 22  1  0  0  0  0
  8 40  1  0  0  0  0
  9 22  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 48  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 27  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 28  1  0  0  0  0
 23 51  1  0  0  0  0
 24 29  2  0  0  0  0
 24 52  1  0  0  0  0
 25 30  1  0  0  0  0
 25 53  1  0  0  0  0
 26 31  2  0  0  0  0
 26 54  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  1  0  0  0  0
 28 33  2  0  0  0  0
 29 33  1  0  0  0  0
 29 55  1  0  0  0  0
 30 32  2  0  0  0  0
 30 56  1  0  0  0  0
 31 32  1  0  0  0  0
 31 57  1  0  0  0  0
 32 39  1  0  0  0  0
 33 58  1  0  0  0  0
 34 37  1  0  0  0  0
 34 59  1  0  0  0  0
 35 38  2  0  0  0  0
 35 60  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
 40 63  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316278

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
54
1 -0.19
10 -0.52
11 -0.7
12 -0.82
13 0.53
14 -0.04
15 -0.12
16 0.55
17 0.51
18 -0.14
19 -0.14
2 -0.34
20 0.14
21 0.51
22 0.71
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.14
28 0.19
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 -0.14
33 -0.15
34 -0.15
35 -0.15
36 -0.14
37 -0.15
38 -0.15
39 1.16
4 -0.34
40 0.28
41 1.16
48 0.4
5 -0.34
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.34
60 0.15
61 0.15
62 0.15
7 -0.34
8 -0.43
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 12 donor
1 9 acceptor
4 10 11 12 16 cation
6 10 11 13 14 15 16 rings
6 18 23 24 28 29 33 rings
6 19 25 26 30 31 32 rings
6 27 34 35 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
032D8AB60000001C

> <PUBCHEM_MMFF94_ENERGY>
104.1991

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18125458637949837233
12156800 1 18057627398703850998
133893 2 17387724719317550567
13965767 371 17543639634107050475
14068700 675 18410003351913650123
14725015 67 16539049399128651167
14840074 17 18116446834394462396
17980427 23 18270957926333075119
19311894 1 17193533253354400733
19315092 285 18261111936998231115
19319366 153 17833552675412994913
20764821 26 15746705418658165106
2132832 1 18410858742216561615
3493558 16 18271523113379155107
35225 105 16672792799656522574
469060 322 17980447136994962430
56638632 33 18190168160918472851

> <PUBCHEM_SHAPE_MULTIPOLES>
766.16
9.1
6.96
2.74
2.55
6.81
0.58
-6.73
-5.72
-2.82
-0.87
-1.33
0.86
-3.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
1667.549

> <PUBCHEM_SHAPE_VOLUME>
418.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$