53393839
  -OEChem-05062423323D

 72 75  0     1  0  0  0  0  0999 V2000
    5.3245   -1.4881   -1.2514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    1.9790    0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5282    2.3100   -1.5602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5548   -2.0187    1.2845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6965   -0.2878    0.9058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0901    0.9761   -0.5134 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1781   -1.8364   -0.4409 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4796    0.4321   -0.8608 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312    1.3359    0.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    0.6990    1.8532 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1466    2.8577    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5832    1.1062    2.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    3.2611    1.7656 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4164   -3.1414    0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    2.6233    3.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    0.2121   -1.6348 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0789   -4.2520   -0.8617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -3.4331    1.2941 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5663   -4.4199   -0.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   -3.9334    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1661   -1.1096   -1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301    1.3363   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7422    0.9849   -2.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8713    0.8798   -1.6174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5814    1.2641   -1.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139    2.4055   -1.9050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.1013   -0.9394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9142    0.7409   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1084   -0.4770    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9891    1.6093   -0.6538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3773   -0.8265    0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2581    1.2597   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4523    0.0419    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047   -2.8482    1.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7401    0.6557    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0282    0.9495    0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -0.3924    1.7745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.9780    2.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    3.3267    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5053    3.2827   -0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -3.1991    0.4356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5754    0.6778    2.7884 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2317    0.6889    3.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    4.3522    1.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1186    2.9571    1.5060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    2.8784    3.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7393    3.0380    3.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3891   -4.0347   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686   -5.1833   -0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9084   -4.2334    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3096   -2.5672    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -0.0433   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -5.4588   -0.9138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0582   -3.8063   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4578   -3.1213    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7365   -4.7305    1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2366   -1.4596   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3813    1.9688   -2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0668    0.4446   -3.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6378    1.1391   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    1.3289   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9112   -0.2113   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142    3.3050   -2.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2420   -1.1185    0.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8777    2.5667   -1.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0457    1.9827   -0.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7288   -3.7530    1.9631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6444   -2.3728    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0057   -3.1699    0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6582    0.2314    1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9185    0.8023   -0.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5571    1.5992    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0
  2 22  2  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  5 33  1  0  0  0  0
  5 35  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 57  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 15  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 15  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 41  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 21  1  0  0  0  0
 16 23  1  0  0  0  0
 16 52  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 20  1  0  0  0  0
 18 50  1  0  0  0  0
 18 51  1  0  0  0  0
 19 20  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 22 24  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 23 60  1  0  0  0  0
 24 25  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 26  2  0  0  0  0
 26 63  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 64  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 66  1  0  0  0  0
 34 67  1  0  0  0  0
 34 68  1  0  0  0  0
 34 69  1  0  0  0  0
 35 70  1  0  0  0  0
 35 71  1  0  0  0  0
 35 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53393839

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
14 0.3
16 0.36
2 -0.57
21 0.57
22 0.57
24 0.24
25 0.05
26 -0.01
27 0.43
28 0.05
29 -0.15
3 -0.28
30 -0.15
31 0.08
32 -0.15
33 0.08
34 0.28
35 0.28
4 -0.36
5 -0.36
57 0.37
6 -0.66
63 0.15
64 0.15
65 0.15
66 0.15
7 -0.73
8 -0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
5 14 17 18 19 20 rings
5 3 8 25 26 27 rings
6 28 29 30 31 32 33 rings
6 9 10 11 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
032EB9AF00000001

> <PUBCHEM_MMFF94_ENERGY>
90.2043

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18409444752957356634
10794284 68 17248653206465321836
11070050 100 18129929191929501624
11443803 9 17460049564323879460
117089 54 17694232062214980774
1200032 147 16917062322013876520
12047536 79 17917141690038121689
12128747 34 18269837519531674261
12342043 65 18267307530179893724
12422481 6 18188474861376865474
12522641 24 18202283563706679345
12596602 18 17417813993473151947
13150687 139 17532965825366063206
13533116 47 18340210691888672607
14725015 67 17969779675109141531
15392192 104 18262245533686441249
15475509 35 18339924809821868286
15799311 1 18116738247682948581
16067690 210 16128109917824100603
17909252 39 18266741286018113570
19301679 30 17968378953730900429
1979834 28 18334855026014755177
21716022 299 17979660961070754446
21779490 81 16845584115043467099
23559900 14 18115309968798005093
3004659 81 17240492420193249493
3178227 256 18343576327520787330
437795 51 18273218612697930724
653340 110 17981034525392029982
86090 222 18261681393383897138
9896288 288 16755495934090117248

> <PUBCHEM_SHAPE_MULTIPOLES>
675.99
18.31
5.04
2.34
37.5
6.36
0.89
-4.43
7.15
-6.98
0.97
-3.69
-1.45
4.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
1428.111

> <PUBCHEM_SHAPE_VOLUME>
379.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$