53316205
  -OEChem-04192411013D

 65 69  0     1  0  0  0  0  0999 V2000
   -3.9870   -2.6733   -1.1363 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4521   -2.6646    0.4703 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8155   -4.0961    0.4915 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356    3.2812    2.2016 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9380   -2.8424    0.7976 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   -2.7106   -1.4291 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0300    4.8082   -0.5335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    5.1614    0.5883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0271   -2.1398   -0.5995 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9741   -0.2374   -1.7312 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.5771   -1.7919 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3217   -0.6339   -1.2820 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2938   -2.7321   -0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056   -2.0322   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0462   -0.9638   -1.3722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1938   -2.7528   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911    0.4206   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9032   -1.7921    0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3284   -4.1499    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5037    0.5817   -2.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7668   -2.5659   -0.5170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921   -1.8150    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    1.7982   -1.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    1.0454    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2416    0.7621   -0.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1517   -0.8694    1.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9294   -0.9149    1.8396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6460    2.7144   -1.5911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1179   -2.7935    0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    2.0119    1.4475 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632    1.7287    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    0.0307    2.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    2.0043   -1.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    3.8163   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1780    0.0080    2.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0668    4.0179   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9342    2.3536    1.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144    3.1287   -0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422    5.6570    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220   -3.3734    1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9280   -0.6269   -2.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018   -3.6450    0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8012   -3.0933   -0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -1.1566   -1.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6287   -4.7857   -0.4195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -4.1739    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3057   -4.6266    0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    0.7313   -3.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4103    0.4431   -3.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0059    0.8193    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8993    0.2858   -1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0682   -0.8655    1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0098   -0.9137    1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063    2.5751   -2.0910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9371    2.5027    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    1.9951    0.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2030    0.7407    3.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7272    1.2869   -1.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6738    0.7078    3.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0585    3.2902    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8168    6.6521   -0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2164    5.7451    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3909   -4.3222    0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0079   -2.6527    0.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2363   -3.5547    2.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 37  1  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6 21  2  0  0  0  0
  7 34  1  0  0  0  0
  7 39  1  0  0  0  0
  8 36  1  0  0  0  0
  8 39  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 24  2  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
 18 26  2  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 27  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  2  0  0  0  0
 23 33  1  0  0  0  0
 24 30  1  0  0  0  0
 24 50  1  0  0  0  0
 25 31  2  0  0  0  0
 25 51  1  0  0  0  0
 26 32  1  0  0  0  0
 26 52  1  0  0  0  0
 27 35  1  0  0  0  0
 27 53  1  0  0  0  0
 28 34  1  0  0  0  0
 28 54  1  0  0  0  0
 30 37  2  0  0  0  0
 30 55  1  0  0  0  0
 31 37  1  0  0  0  0
 31 56  1  0  0  0  0
 32 35  2  0  0  0  0
 32 57  1  0  0  0  0
 33 38  2  0  0  0  0
 33 58  1  0  0  0  0
 34 36  2  0  0  0  0
 35 59  1  0  0  0  0
 36 38  1  0  0  0  0
 38 60  1  0  0  0  0
 39 61  1  0  0  0  0
 39 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>
53316205

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
163
81
133
52
137
138
168
186
110
130
63
72
17
200
162
55
146
177
54
78
118
32
51
202
204
128
87
98
196
5
154
37
91
165
56
70
205
112
183
122
83
169
201
13
57
144
40
71
206
141
150
24
180
10
207
127
102
170
80
117
60
68
113
6
74
96
105
61
161
171
208
66
124
167
79
82
84
164
178
192
107
59
41
153
62
7
93
188
86
119
159
126
203
176
125
97
142
76
210
109
143
191
22
184
158
166
147
48
101
148
172
179
73
103
152
209
198
25
111
67
65
94
99
193
19
88
182
173
45
50
89
106
34
174
75
145
9
199
129
90
139
156
53
131
197
58
8
85
14
120
30
108
38
104
77
92
20
2
23
134
121
123
185
64
39
18
42
116
115
160
181
35
149
189
44
11
33
114
46
69
211
135
29
132
15
12
47
43
49
100
3
4
175
155
36
140
187
26
16
157
136
151
190
28
195
21
95
194
27
31

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.34
10 -0.7
11 -0.82
12 0.53
13 -0.04
14 -0.12
15 0.55
16 0.51
17 -0.14
18 -0.14
19 0.14
2 -0.34
20 0.51
21 0.71
22 -0.14
23 -0.14
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 1.16
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.08
35 -0.15
36 0.08
37 0.19
38 -0.15
39 0.56
4 -0.19
40 0.28
44 0.4
5 -0.43
50 0.15
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 -0.57
60 0.15
7 -0.36
8 -0.36
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 11 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 9 10 11 15 cation
5 7 8 34 36 39 rings
6 17 24 25 30 31 37 rings
6 18 22 26 27 32 35 rings
6 23 28 33 34 36 38 rings
6 9 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
032D8A6D00000001

> <PUBCHEM_MMFF94_ENERGY>
112.2428

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.903

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18340474621755518871
11445158 3 16270550480728349028
11578080 2 18411419501467461099
12156800 1 17681794636522157041
13140716 1 18336536128081344550
13692114 37 18048029671832850121
14020679 6 17691408512212273656
14725015 67 17907002985543406633
15444296 121 17976540512605872030
15968369 153 18200573840205266452
17974551 9 18048317739209671180
17980427 23 17913791658696503747
19319366 153 17113253339364941404
20764821 26 18335426720590247468
3380486 145 18336000726375077377
3459 110 18411705352699640490
469060 322 17983554579829340281
56638632 10 17694213770222929805
6004065 56 17977656834430300439
9981440 41 18051654915971854720

> <PUBCHEM_SHAPE_MULTIPOLES>
755.67
8.98
7.37
2.13
7.26
4.98
0.31
-3.52
2.32
-4.36
1.23
-0.75
0.29
2.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1664.527

> <PUBCHEM_SHAPE_VOLUME>
406.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$