62689702
  -OEChem-04192418533D

 39 40  0     0  0  0  0  0  0999 V2000
    0.8465    2.3121    0.3738 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1861   -2.2414   -0.1429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815    0.4716    0.6998 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    0.7736   -0.2533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    0.0792    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587   -1.3001    0.7524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7994    0.9083    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1280    0.5334   -0.3506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8847    2.1916   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1355   -3.5686    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7137    0.3229    1.4235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    1.1711    0.7710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2133    1.8168   -0.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0918    2.6459   -0.8990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9009    0.0742    0.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4371   -4.5546   -0.4713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9437   -1.0300   -0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    0.9382    0.5233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -1.2333   -1.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841   -0.3107   -1.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735   -1.2706    1.7365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8790   -1.6564    0.9501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -2.2849   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111   -0.1000   -0.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5746   -0.4776    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0671    2.8960   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5906   -3.5366    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1477   -3.9363    0.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3202   -0.6386    1.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0349    0.8502    2.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1529    2.1703   -1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1597    3.6449   -1.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3992   -5.5451   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4090   -4.2398   -0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9668   -4.6495   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1183   -1.7360   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    1.8182    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1074   -2.0867   -1.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9710   -0.4239   -1.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 18  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62689702

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.27
11 0.2
12 0.57
13 -0.15
14 -0.15
15 -0.14
17 -0.15
18 0.16
19 -0.15
2 -0.9
20 0.16
23 0.36
24 0.15
25 0.37
26 0.15
3 -0.55
31 0.15
32 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
5 -0.14
6 0.41
7 0.12
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
6 4 15 17 18 19 20 rings
6 5 7 8 9 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03BC91A600000001

> <PUBCHEM_MMFF94_ENERGY>
47.7962

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 18410575042172862095
10803635 8 18335703793605300758
11014199 57 17761778763865539995
11370993 70 18337111142307717510
12173636 292 18190732042847947317
12670546 177 18334582351969788476
13034934 17 17699549640386611808
13257819 37 18187638069209948583
13402501 40 18272940431170384391
14251757 5 18409736178787203278
14790565 3 18123475973334412713
15163728 17 17099165417875843093
15415430 112 18334575745734658488
15463212 79 17967525783535022170
20645477 70 17418372463775781284
20693207 138 18201444726460602896
20871999 31 18408604755547065217
221490 88 18198347454008412216
22849339 104 18410303526919414255
23402539 116 17530965787586786632
23557571 272 18409448111368347048
23559900 14 18341331107417709816
3298306 158 18196363719983209999
4921388 177 18335143102408895319
59755656 215 18338791227146980487
9709674 26 18270391814613862481

> <PUBCHEM_SHAPE_MULTIPOLES>
390.78
9.92
4
1.08
9.4
5.71
-0.01
-2.23
3.08
-4.82
0.63
0.45
-0.08
1.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.423

> <PUBCHEM_SHAPE_VOLUME>
219.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$