69393923
  -OEChem-04192415453D

 51 55  0     0  0  0  0  0  0999 V2000
    3.4706    1.7386   -1.2540 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5470   -2.2771   -1.3612 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4604   -2.0222    0.0020 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814   -0.4095   -0.8546 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7446    2.6200   -0.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557   -0.8615    2.2148 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0094    1.1004   -0.4348 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420   -0.2732    2.8714 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3770    3.4772   -0.5278 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9796    0.0845    0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0055   -0.9909    0.8769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9537   -0.3090   -0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2556   -1.6580   -0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8699    0.4975   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431    1.3253    1.3708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8290    1.7515    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1047   -0.8440   -0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8561    2.1621    1.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6858   -0.6970    0.6924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458   -3.2807   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7516   -1.4418   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    0.9144   -0.7406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9861   -1.1424    0.9024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620   -1.4385   -1.5954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3936    2.3881   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7581   -1.7376   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2887   -0.1747    1.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659   -1.8770   -1.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1214   -1.7881    0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1846    1.9452   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6661    3.2183   -0.8308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785   -1.3835    1.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9792   -0.6719    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    0.1575   -1.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317    1.6468    2.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8141    3.1412    1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2471   -3.7838    0.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5802   -3.9161   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1355   -3.0803   -0.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152   -1.1122   -1.7464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839   -2.3505   -1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410    3.5992    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407   -1.5620   -2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7707   -2.0773    0.0892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3435    0.2724    2.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7325   -2.3342   -2.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6627   -2.5387    0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -0.9403    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631   -2.2212    0.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1115   -1.0457    2.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2923    4.0916   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  5 42  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 50  1  0  0  0  0
  7 22  2  0  0  0  0
  7 25  1  0  0  0  0
  8 27  2  0  0  0  0
  9 25  2  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 18  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 24  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  2  0  0  0  0
 19 27  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 29  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 30  1  0  0  0  0
 23 26  1  0  0  0  0
 24 28  1  0  0  0  0
 24 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 31  2  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69393923

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
206
82
102
103
203
59
171
55
76
92
199
83
86
224
210
178
15
195
108
26
80
140
3
98
51
121
34
232
79
182
196
8
43
99
209
6
124
227
36
100
136
229
52
205
131
172
201
70
5
33
189
197
113
30
135
12
18
233
165
112
69
234
128
213
207
67
63
164
211
96
109
153
62
150
72
125
53
22
71
141
221
166
175
41
27
187
13
184
42
194
155
181
123
204
115
223
29
24
116
193
159
111
44
231
11
208
58
119
154
169
230
32
177
220
145
66
200
37
228
190
105
64
93
74
218
81
21
139
160
167
134
127
162
225
68
89
9
101
180
151
176
46
149
19
104
152
185
65
73
133
170
215
45
122
161
60
198
14
168
84
129
110
186
212
226
77
10
143
216
2
146
173
157
35
192
47
126
219
78
75
56
48
57
132
91
87
107
118
90
174
214
142
25
191
95
138
85
114
50
38
130
39
188
54
158
97
106
222
156
137
17
7
61
148
23
31
117
183
40
144
147
28
202
16
163
179
49
94
20
120
4
88
217

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.14
11 0.44
12 0.09
13 0.54
14 -0.15
15 -0.15
16 0.1
17 0.1
18 -0.15
2 -0.57
20 0.3
21 0.37
22 0.41
23 -0.15
24 -0.15
25 0.72
26 -0.15
27 0.14
28 -0.15
3 -0.66
30 0.19
31 0.16
34 0.15
35 0.15
36 0.15
4 -0.57
42 0.4
43 0.15
44 0.15
45 0.15
46 0.15
5 -0.6
50 0.27
51 0.15
6 0.3
7 -0.62
8 -0.71
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 5 donor
1 6 donor
1 8 acceptor
4 5 7 9 25 cation
5 3 10 11 12 13 rings
5 6 8 19 23 27 rings
6 10 12 14 15 16 18 rings
6 17 19 23 24 26 28 rings
6 7 9 22 25 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0422DE0300000001

> <PUBCHEM_MMFF94_ENERGY>
106.4571

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.926

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 17775014441082184750
10319926 262 17988932137019969489
10622 236 18268986661025317983
10928967 22 18040432174737747379
11045977 3 17488737874584043904
11069576 57 16516240709579365106
11370993 144 17059491824939552045
11578080 2 15265940077164055036
11607047 403 17267764895565872521
11720765 8 11892426034342127232
12107183 9 18269010695757381753
12166972 35 18343026609380592362
12422481 6 17988641878391936207
12553582 1 18262239910962398941
12633257 1 18335146371295641685
13782708 43 17987231124250615262
14117953 113 18340488855741179621
14178342 30 18271248201418589761
144659 39 15554439729973004783
14950920 106 17131834226954541795
15001296 14 18116150159275589043
15513586 35 13684288133630937619
17138139 8 17530688714492495930
17349148 13 17967255264840561266
17492 89 18340777060736561295
18222031 100 18334575715981071584
18608769 82 18270403764136598542
19841028 212 18117563045267464867
20028762 73 18412546522103273271
20626108 58 18408601474240043825
208703 8 18336265725630685739
21033648 29 17703496723457573770
21792934 111 18202285815108494507
23569914 152 12543180765104885555
3004659 81 18259991478719429157
312425 54 17845377661129792947
3383291 50 18413672418727835947
3411729 13 18263365944820842884
3459 110 16343121641407059089
3882209 13 17267190924864513831
4258327 124 14045443567377771729
5104073 3 18341624754231835953
552612 73 17846205688591999040
6058803 2 18195549175784757841
7064713 232 18060144198084231833
7970288 3 18335422301190693318
9849439 229 9871476400489754885

> <PUBCHEM_SHAPE_MULTIPOLES>
589.96
14.91
3.6
1.69
6.56
1.5
-1.01
-11.27
-4.09
2.56
1.14
-2.46
-0.2
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
1317.519

> <PUBCHEM_SHAPE_VOLUME>
315.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$