11283049
  -OEChem-04252400343D

 67 70  0     1  0  0  0  0  0999 V2000
    1.0275    0.5013    2.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3011    1.7708    0.9159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -3.0794   -0.7473 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    1.0147    0.0566 N   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0268   -0.3815    1.9948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8279   -2.9810    1.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2514   -0.3036   -0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3285    0.9454    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9815    1.9841   -1.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.3905   -0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0105   -0.5772    1.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1610    0.3450    1.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3710   -1.8069    0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0018    3.3980   -0.4976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6469    0.6581    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7117    0.5075   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0982   -0.7587   -0.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007   -1.7368   -0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4508   -1.9676   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2548   -0.9811    3.3133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3369    1.6469   -0.9931 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5896    4.4473   -1.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322    3.6587    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1125   -0.8882   -1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3803   -2.7750    0.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156   -1.9443   -1.8730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6448   -3.9902    1.7612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4808   -3.3830    0.7271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3471    1.5141   -1.9457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7341    0.2483   -2.3795 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6080    5.7571   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4506    4.9685    1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -4.0204   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2102   -3.1898   -2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385    6.0177    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2899   -4.2278   -1.3316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8061   -1.0851    0.2962 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -0.5508   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0760    1.9595    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    0.3955   -0.3948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2307    1.8716   -1.8092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    1.8360   -1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0201   -0.2102    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982    0.3831   -0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9299   -0.2782    4.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3124   -1.2111    3.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6452   -1.8847    3.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0520    2.6449   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4332   -1.8640   -2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2534    4.2571   -2.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7787    2.8690    1.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -2.6264    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6562   -1.1439   -2.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5653   -3.5617    2.1737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0925   -4.4383    2.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9130   -4.7894    1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -2.6330    0.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1340   -3.5365    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073   -4.3196    0.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8316    2.3981   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5206    0.1457   -3.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2877    6.5741   -1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    5.1724    2.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9362   -4.8289    0.7063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5327   -3.3518   -3.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0539    7.0377    0.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6746   -5.1976   -1.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  2  0  0  0  0
  3 19  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8 12  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 14  1  0  0  0  0
  9 41  1  0  0  0  0
  9 42  1  0  0  0  0
 10 18  1  0  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 29  1  0  0  0  0
 21 48  1  0  0  0  0
 22 31  1  0  0  0  0
 22 50  1  0  0  0  0
 23 32  2  0  0  0  0
 23 51  1  0  0  0  0
 24 30  1  0  0  0  0
 24 49  1  0  0  0  0
 25 33  1  0  0  0  0
 25 52  1  0  0  0  0
 26 34  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 30  2  0  0  0  0
 29 60  1  0  0  0  0
 30 61  1  0  0  0  0
 31 35  2  0  0  0  0
 31 62  1  0  0  0  0
 32 35  1  0  0  0  0
 32 63  1  0  0  0  0
 33 36  2  0  0  0  0
 33 64  1  0  0  0  0
 34 36  1  0  0  0  0
 34 65  1  0  0  0  0
 35 66  1  0  0  0  0
 36 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11283049

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
50
1 -0.57
10 0.14
11 0.12
12 0.57
13 0.11
14 -0.14
15 0.47
16 0.09
17 0.09
18 -0.14
19 0.47
2 -0.57
20 0.3
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.37
28 0.37
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.81
48 0.15
49 0.15
5 -0.47
50 0.15
51 0.15
52 0.15
53 0.15
6 -0.84
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 0.27
8 0.33
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 cation
6 11 13 15 16 17 19 rings
6 14 22 23 31 32 35 rings
6 16 17 21 24 29 30 rings
6 18 25 26 33 34 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00AC2A6900000001

> <PUBCHEM_MMFF94_ENERGY>
137.5556

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.694

> <PUBCHEM_SHAPE_FINGERPRINT>
10290309 65 17762061334184972444
10483366 6 18048593716601544343
10556698 54 17609735809575350413
10930396 42 18047156750169009914
11285246 1 18409451345293598161
11621639 336 17548133330163088481
11720765 8 18341038653819444604
12166972 35 18060696174074523927
12342043 65 17606995976706256259
12788726 201 17829612764832266362
14068700 675 17774152397029983530
14068700 686 17686907528293345455
14659021 117 18194402178834124202
15064981 113 17686888828248982092
16628084 112 17616541657465022987
19311894 1 18123746457405442877
20775438 99 18050540105818004247
22440779 20 16519108373011359491
23559900 14 18340758312818958293
24941158 1 18194660756902798692
255183 313 17408824128364267712
3027735 51 17690285902577056850
354706 35 17402306657015615575
376196 1 17756130542647979248
4015057 19 18410860953544333716
4017518 198 17983856968310921596
463206 1 18264216824458995282
508180 173 18116987793952785245
5223283 242 18410573947066704941
613672 6 18410577250060443034
6695519 79 17407407295867062089
7399639 24 17614572861493435491

> <PUBCHEM_SHAPE_MULTIPOLES>
708.31
11.71
8.22
2.4
1.25
11.27
-0.74
-11.26
9.66
-10.96
-0.02
1.2
-0.86
3.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1532.091

> <PUBCHEM_SHAPE_VOLUME>
387.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$