15989139
  -OEChem-04252416393D

 70 73  0     0  0  0  0  0  0999 V2000
    1.9484   -0.5332    1.9165 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8884    3.8112    0.2630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2599    2.4652    0.9292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0054   -0.9588   -3.3044 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -0.0535    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    1.6465    1.1266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9784    0.1742    0.7078 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6130   -1.4379   -0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4982   -2.4192    0.1038 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769    0.8946   -0.9775 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3154    0.2931    1.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1507    2.2208   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7003   -3.5326    0.9190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597   -2.2158   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    2.0432    2.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    2.6434    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4201    0.5387   -2.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -4.4430    1.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233   -3.1263   -0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3992    1.8921    1.9097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4253   -4.2399    0.5168 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    3.1704   -1.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -3.7723    1.5830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0181   -1.0309   -1.3818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    1.4825   -2.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3885    2.7984   -2.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0973    2.9547    1.3358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546    0.6902    2.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6823   -5.2141    0.7367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1063    1.6133    1.2967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4508    2.8153    1.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.5508    1.8706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5177    1.4683    0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3461   -0.1291    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5822   -0.0812   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7308   -1.0880   -1.9157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2577   -1.8913   -4.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338   -1.7082   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122   -1.5266    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2676    3.0842    2.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3004    1.4487    3.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -0.4522   -2.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8168   -5.3132    1.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7443   -2.9705   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2260    4.2051   -1.7853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370   -4.7402    2.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2142   -3.0043    2.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287   -3.7924    0.8485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -1.2470   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407   -0.8450   -2.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7147   -0.1411   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785    1.1879   -3.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7007    3.5335   -3.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    3.9009    1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5319   -0.1422    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6494   -5.9985   -0.0259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6077   -5.6813    1.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6585   -4.7196    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9760    3.6543    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865   -0.3902    2.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5692   -1.1274    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0100    0.5844    0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3752    0.9264   -1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6419   -0.2697   -1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -0.6049    0.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9690   -2.1061   -1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6645   -0.9015   -1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1842   -1.7244   -3.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5174   -2.9164   -3.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5061   -1.7459   -5.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  2  0  0  0  0
  3 33  2  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 65  1  0  0  0  0
  8  9  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
 12 16  1  0  0  0  0
 12 22  2  0  0  0  0
 13 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  2  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 17 25  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  2  0  0  0  0
 18 43  1  0  0  0  0
 19 21  1  0  0  0  0
 19 44  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 21 29  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 26  2  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 31  1  0  0  0  0
 27 54  1  0  0  0  0
 28 32  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 59  1  0  0  0  0
 32 60  1  0  0  0  0
 34 35  1  0  0  0  0
 34 61  1  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
 35 64  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 37 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15989139

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.57
10 0.12
11 0.69
12 0.09
13 -0.14
14 -0.14
15 0.44
16 0.54
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.14
21 -0.14
22 -0.15
23 0.14
24 0.14
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.14
3 -0.57
30 0.09
31 -0.15
32 -0.15
33 0.54
34 0.3
36 0.28
37 0.28
4 -0.56
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.48
52 0.15
53 0.15
54 0.15
55 0.15
59 0.15
6 -0.42
60 0.15
65 0.37
7 -0.73
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
6 10 12 17 22 25 26 rings
6 20 27 28 30 31 32 rings
6 5 6 10 11 12 16 rings
6 9 13 14 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
00F3F99300000002

> <PUBCHEM_MMFF94_ENERGY>
115.7541

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.698

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18197211447922417219
10928967 22 18059856160682303569
11069576 57 18265904557553551934
11796584 16 17346884408155867321
11966995 16 18339347657736212175
12655364 74 14785497566368746070
131258 38 17986369140760973534
1361 2 18336556026733742649
15001296 14 17345458462149464133
15264996 154 18272931592523854959
15705408 1 17901978260759572702
16067689 391 17772222805990763422
17138139 8 18060424641757095100
19319366 153 18411981381652649222
20764821 26 18341607127591451859
20775438 99 17987243416235941956
21133410 221 11186633143815466151
21133410 52 18264209098340870130
24893989 43 17056095666304746663
25222932 49 17631996620353452656
3103668 31 17615991223088455026
404807 78 17754758322562185675
437795 70 17489038170260264709
46194498 28 17823715069938650737
463206 1 18201155443370433779
474144 1 18340212868857018223
57527293 21 17037272697494855378
57527573 199 17481953016305242112
6677587 24 17605254367204016669
6823239 73 16486978379783985493

> <PUBCHEM_SHAPE_MULTIPOLES>
723.02
12.73
6.32
3.22
23.15
6.66
-3.26
-2.76
-10.63
-5.21
1.7
2.09
-0.67
-6.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1560.554

> <PUBCHEM_SHAPE_VOLUME>
397.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$