69955151
  -OEChem-04192413393D

 62 65  0     1  0  0  0  0  0999 V2000
    0.1087   -0.6009   -2.1342 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    0.4305   -0.1955 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7585   -1.2692    1.3402 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3903   -0.8267   -1.0056 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    1.4776    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    2.8104   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5344    1.3870   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2742    0.3007   -0.4635 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2360    4.0028    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3177    2.5817    0.3122 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    3.9047   -0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037   -1.0359    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1146   -0.0374   -1.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5220    0.2405   -0.5531 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2973   -1.9373   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0137    1.5959   -1.0775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751   -3.1568   -0.4533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2318   -2.4652    1.7566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556    2.1592   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452   -3.4336    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4324   -2.0788   -0.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4725    1.8551   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8935    2.9839    0.8274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2984   -3.0529   -0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -2.3671    0.6691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276    2.3757    0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484    3.5045    1.5769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2655    3.2004    1.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -4.3155   -0.3245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6516   -3.6296    1.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -4.6038    0.7639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9581    1.4511    1.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4087    2.9169   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4434    2.8501   -1.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6560    1.3408   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850    0.4767    0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867    0.3471   -1.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1213    4.0530    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    4.9321   -0.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3615    2.5160   -0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3242    2.5490    1.4087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8421    4.0001   -1.2386 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2612    4.7382    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    0.8128    0.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5150    0.2948    0.5427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179   -1.7162   -1.9815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117    1.5246   -2.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926    2.3260   -1.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456   -0.6794   -1.8415 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698   -3.8903   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -2.6320    2.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1121   -4.3776    1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6906    1.2148   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8715    3.2258    1.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9458   -2.8415   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9131   -1.6534    1.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5531    2.1389   -0.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7444    4.1461    2.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0868    3.6057    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -5.0741   -0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0094   -3.8553    2.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5504   -5.5869    1.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  0  0  0  0
  2 44  1  0  0  0  0
  3 12  1  0  0  0  0
  3 18  2  0  0  0  0
  4 14  1  0  0  0  0
  4 21  1  0  0  0  0
  4 49  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 32  1  0  0  0  0
  6  9  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 10  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 12  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 11  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 15  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 16 19  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 20  2  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 51  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 52  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 53  1  0  0  0  0
 23 27  2  0  0  0  0
 23 54  1  0  0  0  0
 24 29  1  0  0  0  0
 24 55  1  0  0  0  0
 25 30  2  0  0  0  0
 25 56  1  0  0  0  0
 26 28  2  0  0  0  0
 26 57  1  0  0  0  0
 27 28  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  2  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69955151

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
12 0.17
13 0.57
14 0.43
15 -0.15
16 0.14
17 -0.15
18 0.16
19 -0.14
2 -0.73
20 -0.15
21 0.1
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.62
30 -0.15
31 -0.15
4 -0.87
44 0.37
46 0.15
49 0.4
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
60 0.15
61 0.15
62 0.15
8 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 19 22 23 26 27 28 rings
6 21 24 25 29 30 31 rings
6 3 12 15 17 18 20 rings
6 5 6 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
042B6E4F00000001

> <PUBCHEM_MMFF94_ENERGY>
80.2238

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.672

> <PUBCHEM_SHAPE_FINGERPRINT>
1100329 8 18265892462777985850
11421498 54 18052820531108772890
11488393 25 18199484310815508598
12633257 1 18193831552988142086
12788726 201 18268418200486443583
12930653 34 18265614458477358716
14020679 6 18265339404255800406
140371 6 17899417768613741143
14068700 686 18124880311622690644
14466204 15 17690844462689150121
14790565 3 18266460906558938221
14955137 171 17831304904215680779
16112460 7 18338513028164692953
17974551 9 18058147488951733346
20028762 73 18127123070820290287
20286276 3 18411987970359497070
21796203 349 17682686116781422098
23558518 356 18189341323694171102
23559900 14 18342736274276895982
283562 15 17977102679983961672
3178227 256 18049174276137468977
392239 28 17903357353045935066
469060 322 17977394050655403009
5309563 4 17762896971786473351
5912855 24 18410857711150246675
9896288 288 18196658608248332852

> <PUBCHEM_SHAPE_MULTIPOLES>
617.15
11.55
7.44
1.35
0.25
2.65
-0.12
-8.85
-1.83
-2.29
-2.15
-0.39
0.37
-1.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
1315.351

> <PUBCHEM_SHAPE_VOLUME>
338.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$