69457483
  -OEChem-04232404253D

 61 65  0     0  0  0  0  0  0999 V2000
    0.8938   -2.5205   -0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4072   -1.7522    1.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    0.6935    1.1543 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4803    2.9163    0.5185 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189   -0.5251    1.8783 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0457    0.5564    0.3286 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.0468    2.0152 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0766    0.8965   -1.1570 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    1.8202    1.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0774    0.5894    1.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7068    1.6934   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960    2.8542   -0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6861   -1.7466    1.7852 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5459    1.5869   -1.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1206   -2.5315    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648    3.9132    0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7182    1.2920   -0.8068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8117    1.1912   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    1.7807   -2.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2205    3.3532    1.7446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2034   -2.8816   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4573   -2.9115    0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    1.3852   -3.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3766    1.6797   -3.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6227   -3.6119   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -3.6416   -0.6550 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594   -3.9920   -1.6457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4374    0.6716    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8812    0.4062    0.4120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3055   -0.7927    0.9849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167    1.3756    0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6650   -1.0224    1.1959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1763    1.1461    0.2612 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255   -2.9204   -1.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6005   -0.0530    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9320   -2.9455    1.9238 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1512    3.7462   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062   -1.5619    1.8098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8912   -2.3562    2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221   -0.4995    2.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3145    4.8958    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    1.1553    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6950    2.0052   -3.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    3.8264    2.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833   -2.6520    1.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    1.3092   -3.7199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433    1.8290   -4.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8206    0.8392   -1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9683   -3.9195   -2.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9171   -3.9386   -0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872   -4.5609   -2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5014    2.3169   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0694   -1.9276    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9047    1.9013   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9743   -2.5478   -1.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0504   -4.0107   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3092   -2.4570   -2.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6595   -0.2304    0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371   -2.7456    2.8750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5684   -3.4908    1.2184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0797   -3.5954    2.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 34  1  0  0  0  0
  2 30  1  0  0  0  0
  2 36  1  0  0  0  0
  3 28  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 40  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 18  1  0  0  0  0
  8 28  1  0  0  0  0
  8 48  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 37  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 20  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 52  1  0  0  0  0
 32 35  1  0  0  0  0
 32 53  1  0  0  0  0
 33 35  2  0  0  0  0
 33 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
 35 58  1  0  0  0  0
 36 59  1  0  0  0  0
 36 60  1  0  0  0  0
 36 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69457483

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.36
10 0.58
11 0.14
12 -0.18
13 0.51
14 0.03
15 -0.14
16 -0.3
17 -0.15
18 0.12
19 -0.15
2 -0.36
20 0.08
21 0.08
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 0.54
29 0.09
3 -0.57
30 0.08
31 -0.15
32 -0.15
33 -0.15
34 0.28
35 -0.15
36 0.28
37 0.15
4 0.33
40 0.4
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.37
49 0.15
5 -0.82
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
58 0.15
6 -0.62
7 -0.57
8 -0.55
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 5 donor
1 8 donor
3 4 7 9 cation
3 5 6 10 cation
5 4 7 9 16 20 rings
6 14 17 18 19 23 24 rings
6 15 21 22 25 26 27 rings
6 29 30 31 32 33 35 rings
6 4 6 9 10 11 12 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>
4

> <PUBCHEM_CONFORMER_ID>
0423D64B0000000E

> <PUBCHEM_MMFF94_ENERGY>
130.2511

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.051

> <PUBCHEM_SHAPE_FINGERPRINT>
10032420 55 17460319849776698410
10951579 204 16589413195908006789
11513181 2 18270687596391407007
1200032 147 16630251414983350240
12047536 79 18130788902622586817
12128747 34 18269271258142883817
12373685 5 18201147842027380039
12422481 6 18188764067083335283
12623949 98 18334016090036867037
13636023 51 18409163303327703227
14020679 6 17618499879174055861
15064986 96 18339065009188664240
15324884 4 17825919599843346060
15328684 2 17274805979610667175
15840311 113 18338522942210475993
15911013 46 18263371287443330115
16990366 60 18191584147470333498
19315958 150 18409450306766334225
19319366 153 17846210116018180696
1979834 28 18334015029333419237
20505436 4 17488738016745771980
21133410 38 18200868595617314055
21796203 349 18127669571302305474
22440779 20 17608952884113591228
2260408 40 18334295374971147341
23559900 14 18187944858687030343
244849 19 18190728757256157709
255183 313 17975958080612854624
27425 322 17344053333065146568
3178227 256 18411691094342024912
354706 109 18336528487883287843
437795 51 18341617001989504540
563151 74 18201432614468354985
57816373 69 18411140204319128079
6371380 46 17902226711891525357
6823239 73 18188210892449261698
86090 222 18113622248545996354
9980921 177 17985562052893948385

> <PUBCHEM_SHAPE_MULTIPOLES>
698.35
15.82
5.42
2.62
28.6
2.7
-1.86
1.5
9.89
-10.67
-0.37
-0.65
-0.94
4.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1542.328

> <PUBCHEM_SHAPE_VOLUME>
373.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$