53206957
  -OEChem-05082419443D

 74 78  0     1  0  0  0  0  0999 V2000
    2.7941   -1.5620    1.5282 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -0.8961    0.9679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8354   -2.0929    2.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0605   -1.3440   -2.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1466    2.8955    2.3566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.0805   -1.0442 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1689    1.4482   -0.6309 N   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5259    2.3728    0.1296 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    0.1233    0.1872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4161   -0.4650    1.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3282   -2.8670    0.4556 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660   -2.5804   -0.8804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    1.0829   -1.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3546   -1.2776   -1.5126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148    1.0301    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7105   -0.1821    2.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    1.3108    1.3743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3620    0.7031    2.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334    2.2152   -1.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490   -4.1552    0.9639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9621    2.5884    0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285   -3.6125   -1.7224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6405    3.2718   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1331    0.5123   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8422    2.2412    1.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9861   -0.8792   -0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -5.1724    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -4.9014   -1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9507    2.0317   -0.8725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0112    3.4513   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6259    1.8928   -1.9491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6138   -1.4526   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    3.0843   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7066    4.5039   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0240    4.3204   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850   -1.2211   -1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3734   -2.2148    0.7262 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    2.8882    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3157   -1.7519   -1.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1043   -2.7455    0.9564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753   -2.5141    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8937    1.3712   -2.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    0.8226   -2.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3207    1.5156   -0.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9797   -0.6338    3.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8996    0.9043    3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9110    2.2608    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7899    3.3062    0.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -4.3900    2.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -3.4272   -2.7758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9627    0.4080    1.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1637    0.8722   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    4.1361    0.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905    3.6443   -1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7386   -1.5448   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2048   -0.8813   -1.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2976    1.7699   -0.6533 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -6.1762    0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0986   -5.6949   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4425    1.0731   -1.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9873    3.6121   -1.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911    2.5459   -2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5778    2.4345   -1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    1.0521   -2.6376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2221    5.4664   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5539    5.1481    0.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7569   -0.6361   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659   -2.4003    1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712    2.4570    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    2.2188   -0.5079 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6033    3.8360    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -1.5717   -1.8102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9161   -3.3376    1.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875   -2.9258    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  4 14  2  0  0  0  0
  5 25  2  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 23  1  0  0  0  0
  8 25  1  0  0  0  0
  8 57  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  2  0  0  0  0
 12 14  1  0  0  0  0
 12 22  2  0  0  0  0
 13 19  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 45  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
 18 46  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  2  0  0  0  0
 20 27  1  0  0  0  0
 20 49  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 28  1  0  0  0  0
 22 50  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 26 32  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 28  2  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 33  2  0  0  0  0
 29 60  1  0  0  0  0
 30 34  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
 31 63  1  0  0  0  0
 31 64  1  0  0  0  0
 32 36  2  0  0  0  0
 32 37  1  0  0  0  0
 33 35  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  2  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 39  1  0  0  0  0
 36 67  1  0  0  0  0
 37 40  2  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
 38 71  1  0  0  0  0
 39 41  2  0  0  0  0
 39 72  1  0  0  0  0
 40 41  1  0  0  0  0
 40 73  1  0  0  0  0
 41 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53206957

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 1.32
10 -0.01
11 -0.01
12 0.09
13 0.44
14 0.54
15 -0.15
16 -0.15
17 0.09
18 -0.15
19 -0.14
2 -0.65
20 -0.15
21 0.27
22 -0.15
23 0.3
24 0.27
25 0.54
26 0.14
27 -0.15
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 0.27
32 -0.14
33 -0.14
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 0.14
39 -0.15
4 -0.57
40 -0.15
41 -0.15
44 0.15
45 0.15
46 0.15
49 0.15
5 -0.57
50 0.15
57 0.37
58 0.15
59 0.15
6 -0.48
60 0.15
61 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 -0.81
72 0.15
73 0.15
74 0.15
8 -0.73
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 cation
1 8 donor
6 11 12 20 22 27 28 rings
6 19 29 30 33 34 35 rings
6 32 36 37 39 40 41 rings
6 9 10 15 16 17 18 rings
7 1 6 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032BDFAD00000003

> <PUBCHEM_MMFF94_ENERGY>
122.5198

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18409451371522662371
11421498 54 18268433623439430571
11513181 2 17978796701465287684
12788726 201 18202849859698633009
13726171 33 18271820046613791745
13761468 95 15733531688888890901
14004853 49 18199463436250381976
14295345 954 18409169900999051186
144659 178 18053098424251804025
15664445 248 18337954485291342214
19311894 1 17619627325263467022
19319366 153 18270115846144201415
20764821 26 17986647429272110551
21987440 362 18334008432384595980
23559900 14 18341614759273024207
354706 35 18122044654324286383
38695281 34 18192147316133828278
4066623 53 16327093248323436254
77296 10 18335418010613362224

> <PUBCHEM_SHAPE_MULTIPOLES>
809.19
11.45
7.01
2.22
12.16
2.99
0.77
-8.62
-2.79
-5.74
-0.96
-0.71
0.43
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1748.361

> <PUBCHEM_SHAPE_VOLUME>
442.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$