53825975
  -OEChem-04242413373D

 69 72  0     1  0  0  0  0  0999 V2000
   -3.0868    1.3123   -2.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5363    4.5413    1.5819 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070    2.4763    2.3023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6978   -1.1286    1.7728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4922    1.2056    0.6199 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7251   -0.5940   -1.0574 N   0  0  3  0  0  0  0  0  0  0  0  0
   -4.9764    0.0774    1.2007 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862    2.6526    0.5468 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0738    3.1128   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    2.6334   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470    0.4230    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5090    3.1746    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4218    3.4139   -0.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    1.4092   -1.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942   -0.9674    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8456    1.7461   -1.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934    2.9703   -1.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7261    0.9655   -2.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744    1.0422   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2600    0.6629   -1.5270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1771    1.7282   -1.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686   -1.7387   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3304   -1.6447    0.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7489    0.2710   -0.7958 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960   -1.1196   -0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8539   -2.9635    0.3308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5958   -0.8667    0.3112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3215   -1.5951   -2.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6568    5.1767    2.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7339   -3.5693    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279   -3.5895   -0.7177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0790   -2.1027    0.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -4.8012    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0821   -4.8213   -1.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -5.4271   -0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9446   -2.3881    2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8310   -0.2357    2.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3255   -1.4421    2.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4566    3.0705    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    2.7714   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0991    4.2088   -0.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430    0.7441    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3200    4.3784   -0.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4080    0.7923   -2.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5343    3.6233   -1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    0.0108   -2.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770    2.1167   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1217    0.9812   -0.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335    0.5523   -2.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8641    1.8920   -0.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5818    2.6657   -1.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6695   -2.7993    0.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6308    0.7526   -1.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5497   -1.7166   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2554   -1.8333   -1.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9227   -2.5067   -1.9553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4686   -1.2260   -3.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7643    6.2586    2.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9297    4.9023    3.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3816    4.9032    2.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1894   -3.1024    1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2840   -3.1425   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7697   -2.8693   -0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5860   -5.2715    0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -5.2921   -2.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5430   -3.3453    2.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6092   -6.3817   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1421    0.5358    3.2044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2293   -1.6427    4.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 42  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 27  1  0  0  0  0
  7 37  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  2  0  0  0  0
 13 17  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  2  0  0  0  0
 14 44  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  1  0  0  0  0
 19 47  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 22 52  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  2  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 30 33  1  0  0  0  0
 30 61  1  0  0  0  0
 31 34  2  0  0  0  0
 31 62  1  0  0  0  0
 32 36  1  0  0  0  0
 32 63  1  0  0  0  0
 33 35  2  0  0  0  0
 33 64  1  0  0  0  0
 34 35  1  0  0  0  0
 34 65  1  0  0  0  0
 35 67  1  0  0  0  0
 36 38  2  0  0  0  0
 36 66  1  0  0  0  0
 37 38  1  0  0  0  0
 37 68  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53825975

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
120
93
59
218
45
205
213
109
220
95
201
211
185
158
171
137
136
153
32
24
187
36
129
222
50
216
74
77
118
86
176
135
199
78
44
125
127
75
151
207
60
96
154
172
122
112
210
126
101
113
215
39
25
197
134
33
217
71
162
2
181
98
91
152
9
55
7
10
133
186
83
177
73
119
219
166
183
106
159
68
214
94
81
200
165
160
61
26
123
182
145
203
103
116
131
79
146
69
89
37
206
174
114
90
28
138
40
178
70
4
110
92
143
85
195
202
212
184
155
102
88
54
52
111
29
35
42
121
99
190
87
115
168
27
173
104
156
224
139
105
188
150
132
48
38
22
63
49
84
80
130
194
76
97
124
8
196
147
163
148
43
221
51
179
34
31
58
62
108
23
142
21
15
175
82
16
204
65
144
17
66
167
193
140
223
170
12
141
47
169
128
57
208
198
189
18
149
117
67
192
6
100
161
5
191
64
11
14
107
157
30
53
3
164
13
209
41
19
20
46
56
72
180

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
56
1 -0.36
10 -0.14
11 0.1
12 0.66
13 -0.15
14 -0.15
15 0.09
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.43
20 0.37
21 0.28
22 -0.15
23 0.4
24 -0.15
25 -0.15
26 0.09
27 0.41
28 0.37
29 0.28
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 0.16
38 -0.15
4 -0.57
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.87
52 0.15
53 0.15
54 0.15
6 -0.84
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.62
8 0.43
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 7 acceptor
6 10 13 14 16 17 18 rings
6 11 15 19 22 24 25 rings
6 26 30 31 33 34 35 rings
6 7 27 32 36 37 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
033551B700000001

> <PUBCHEM_MMFF94_ENERGY>
152.384

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.823

> <PUBCHEM_SHAPE_FINGERPRINT>
11285246 1 17111839376196734395
11421498 54 18056464059894182036
12156800 1 16691367480955323527
13383661 66 18267045923864662870
13383668 90 16052986787047349692
13402501 40 18114179735406485615
1361 2 18120350289678691087
14940108 7 17769373065504831975
14950920 106 17844819277064288345
150020 26 18116451408276423331
19315092 285 17271409656716726231
20764821 26 18189606323092140111
23559900 14 18187071884809232037
3493558 16 13338995436091208734
354706 132 17097782257442950134
3737641 26 18267870475732930238
437795 96 18259707809125842875
4435113 14 18041010496595379043
50150288 127 17198830618588153913
5912855 24 17768246817599883544
6609424 69 17175486178649821290
6823239 73 17749101244583995833
86090 222 18335977644577276367

> <PUBCHEM_SHAPE_MULTIPOLES>
743.6
11.27
7.46
2.66
5.89
2.65
0.87
3.89
-0.12
-4.38
1.58
3.45
-1.56
2.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1604.351

> <PUBCHEM_SHAPE_VOLUME>
405.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$