69925015
  -OEChem-04262418583D

 65 68  0     0  0  0  0  0  0999 V2000
   -5.3800    2.6948    0.2815 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5066    0.7722    0.4834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.1927    1.4913 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017    1.6965    0.1412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380    0.7942   -0.5372 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0017    0.2550    1.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180    0.3254   -2.1948 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1940    1.6734    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5958    1.7412    1.2719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3234    0.4110    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    2.9328    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2520    0.4677    1.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2682    3.0018    1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2213    1.6101   -0.9052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6752    0.9672    0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3034   -0.6411   -0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859    1.3432    0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4432    1.0155   -1.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    0.2849   -1.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3913   -1.5825    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1790   -1.0617   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469   -0.4531    1.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985   -0.4667    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3548   -2.9445   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1424   -2.4238   -2.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5207   -1.2000    2.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1864   -1.2172    0.1150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2303   -3.3653   -1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    1.3341   -2.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2161   -0.6463   -3.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7017   -1.9462    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358   -1.9549    1.2425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5964   -2.2252    2.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7194    1.7332    1.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1831    1.8139    2.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393    0.2793   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199   -0.4845    0.4129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9615    3.8263    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8490    2.9626   -0.8880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709   -0.4317    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    0.4259    2.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742    3.1415    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3598    3.8871    1.0403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7607    1.2401   -1.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5777    2.6182   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1321    1.9699   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1414    1.6023   -1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1205   -0.3423   -2.9711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176   -3.7332    0.6338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0480   -2.7515   -3.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1753    3.0699    0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842   -1.2096    3.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8621   -1.2439   -0.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2023   -4.4256   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9934    2.2986   -2.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0175    1.4567   -1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    1.0743   -3.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5556   -1.6375   -2.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561   -0.7146   -3.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7642   -0.3796   -4.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9665   -2.5189    3.2375 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4547   -2.5332    1.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6893   -1.7357    3.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6807   -2.8254    2.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4945   -2.8380    2.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 51  1  0  0  0  0
  2 17  2  0  0  0  0
  3 20  1  0  0  0  0
  3 33  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 46  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  2  0  0  0  0
  6 22  1  0  0  0  0
  7 19  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 19  2  0  0  0  0
 18 47  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  2  0  0  0  0
 25 50  1  0  0  0  0
 26 31  1  0  0  0  0
 26 52  1  0  0  0  0
 27 32  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 32  2  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 33 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69925015

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.65
14 0.3
15 0.41
16 0.12
17 0.78
18 -0.15
19 0.1
2 -0.57
20 0.08
21 -0.15
22 0.31
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.37
3 -0.36
30 0.37
31 -0.15
32 -0.15
33 0.28
4 -0.87
46 0.4
47 0.15
48 0.15
49 0.15
5 -0.48
50 0.15
51 0.5
52 0.15
53 0.15
54 0.15
6 -0.62
61 0.15
62 0.15
7 -0.84
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 donor
1 7 cation
3 1 2 17 anion
3 4 6 15 cation
6 16 20 21 24 25 28 rings
6 22 23 26 27 31 32 rings
6 6 15 18 19 22 23 rings
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
2

> <PUBCHEM_CONFORMER_ID>
042AF89700000001

> <PUBCHEM_MMFF94_ENERGY>
145.5793

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.778

> <PUBCHEM_SHAPE_FINGERPRINT>
10169797 241 18199752617068223786
10462674 125 13034357034780314852
10622 236 17897425226180502922
10928967 22 18269552895990657199
11135609 99 18054778500327858266
11524674 6 17561072589102997543
11796584 16 18201716241265781224
12422481 6 16845578642331725270
12664476 115 13479138956223284398
14856354 85 17749120954937971265
15082195 135 16589164899178954524
15183329 4 18261109673101534318
15274700 147 13631475429328006566
15510800 12 17632569487576044303
15530120 55 17168421674702230702
15684393 108 17822297937137125783
15799311 1 18410018697472726074
18393751 57 10807663350283355637
19958102 18 17530957008046094410
20501277 246 16917061162420068882
20691028 202 10882493796255637087
21223535 225 15430863307920152148
21599406 157 16805321123814464802
21968339 14 16298659582278101700
2260408 40 15626223542206989616
23522609 53 18044682847994624484
3004659 81 17968093080580597794
312425 54 16056610841159185778
3383291 50 17989483018779823559
3610482 184 18041011621786971245
4015057 19 16732990825434216300
439807 62 18040156244991109803
44062 13 18343298189280134317
44317340 157 16660364770693442460
463206 1 18410002252122194555
484985 159 18340474665380619879
5104073 3 17845365704072930689
58902169 19 17604427376178855030
613672 6 17703782600881224916
7918774 8 17704078403984515812
86090 222 17060345128258643510

> <PUBCHEM_SHAPE_MULTIPOLES>
641.59
19.05
3.41
2.66
9.6
0.28
1
8.54
2.72
-4.57
-0.3
3.06
1.52
-3.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1374.898

> <PUBCHEM_SHAPE_VOLUME>
350.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$