69689696
  -OEChem-04242411323D

 69 72  0     0  0  0  0  0  0999 V2000
    6.0486    1.5963    0.8610 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5499   -2.0846   -0.6810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4499   -0.1955    1.1465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -0.1334    0.5664 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    1.6415   -1.6508 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9190   -0.4908    0.4218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5452    0.4074   -1.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    2.4681   -0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    3.2936    1.3676 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9480   -0.0750   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5045    1.1108    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1955   -0.8432   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    0.5003   -2.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    0.6299    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1682   -1.2778   -0.2681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9408   -0.9408   -0.0537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3246   -2.0289   -0.6718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -0.6349    1.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519    0.3966    0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    2.9839   -1.9059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8246    1.5001   -1.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -2.8111    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636   -1.4172    1.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8799   -2.5053    1.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8806   -1.9130    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2385    0.0454    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7366    0.2671   -0.7280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3637    2.2968    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    1.2143    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -0.8304   -1.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4508    1.0572    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7912   -0.9937   -0.3799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426   -0.0490    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0134   -3.0049   -1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8362    0.8200    2.0715 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    1.7757   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7255    1.7278    0.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8920   -1.7265   -1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7515   -0.1975   -2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5769   -0.2356   -2.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9172    0.8218   -2.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8117    1.5015    1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9871   -0.0192    1.8694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089   -2.0305    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0242   -1.7204   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456   -2.2976   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0054    0.2389    1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448    3.5569   -2.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1239    3.5286   -0.9715 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9012    2.9539   -2.4519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660   -3.6581   -0.4423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5106   -1.1669    3.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -3.1104    1.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0019   -2.5010   -0.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684   -2.1904    1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7194   -2.1330    1.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8351    0.0514    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1690    1.0660   -0.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7182   -0.5882   -0.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1544   -1.5393   -1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7657    1.8053    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7434    3.5618    1.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971    4.0367    1.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7471   -3.8093   -1.7471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0907   -3.4694   -1.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -2.5435   -2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1591    0.8618    2.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9511    1.7922    1.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8223    0.5430    2.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 32  1  0  0  0  0
  2 34  1  0  0  0  0
  3 33  1  0  0  0  0
  3 35  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 19  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 21  2  0  0  0  0
  7 27  1  0  0  0  0
  8 21  1  0  0  0  0
  8 28  2  0  0  0  0
  9 28  1  0  0  0  0
  9 62  1  0  0  0  0
  9 63  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 46  1  0  0  0  0
 18 23  2  0  0  0  0
 18 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 22 24  2  0  0  0  0
 22 51  1  0  0  0  0
 23 24  1  0  0  0  0
 23 52  1  0  0  0  0
 24 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
 25 56  1  0  0  0  0
 26 57  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 28 29  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 60  1  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  2  0  0  0  0
 34 64  1  0  0  0  0
 34 65  1  0  0  0  0
 34 66  1  0  0  0  0
 35 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69689696

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 0.14
13 0.37
14 0.3
15 0.3
16 -0.14
17 -0.15
18 -0.15
19 0.69
2 -0.36
20 0.37
21 0.72
22 -0.15
23 -0.15
24 -0.15
25 0.3
26 0.3
27 0.31
28 0.41
3 -0.36
30 -0.15
31 -0.15
32 0.08
33 0.08
34 0.28
35 0.28
4 -0.66
46 0.15
47 0.15
5 -0.84
51 0.15
52 0.15
53 0.15
6 -0.66
60 0.15
61 0.15
62 0.4
63 0.4
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 9 donor
4 5 7 8 21 cation
6 16 17 18 22 23 24 rings
6 27 29 30 31 32 33 rings
6 4 10 11 12 14 15 rings
6 7 8 21 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <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>
0427616000000007

> <PUBCHEM_MMFF94_ENERGY>
163.2703

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.708

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18113621171384468966
10165383 225 16343984689668820997
10930396 42 17242149436352559496
1100329 8 18115312314161403899
11007060 377 17821444686296892992
11578080 2 17843952879282054392
11646440 116 18040159513038968688
12035758 1 18260267464770100968
12166972 35 17313107470552018868
13140716 1 18043256944552388935
13782708 43 18263918857472356794
14068700 675 18339358664333995245
14178342 30 18192439580221854765
14394314 77 18114743729111261077
14787075 74 18339076115837103829
14849402 71 18270399520514023536
14856354 85 18131629019214594615
15183329 4 18408595968798826282
15219462 58 15695508167244680294
15297060 5 18202002127638596915
15849732 13 17095523998362168278
17349148 13 18041003946764659487
20028762 73 18410853304187364423
21033648 29 18130217264118540258
23576562 1 11959143309030194705
25019877 29 18131351912336019766
3178227 256 17676501548616608897
3383291 50 17603308167472793202
392239 28 18342742918364449529
484989 97 17388257003743165811
5104073 3 18125163736145035258
6376802 137 18272374225931835915
9896288 288 18197223551187977217

> <PUBCHEM_SHAPE_MULTIPOLES>
672.79
16.54
3.05
1.77
15.21
0.19
-0.09
-2.98
5.87
-2.23
-0.37
-1.18
0.16
-1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
1446.719

> <PUBCHEM_SHAPE_VOLUME>
369.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$