125175
  -OEChem-08092309373D

 42 44  0     0  0  0  0  0  0999 V2000
   -3.0580   -0.0469    0.7735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383   -0.1524   -1.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -1.9900    1.1405 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1734    1.9355   -1.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -2.4022    0.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7098    2.2045    0.1029 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4807    0.1842    0.2578 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486   -0.0907    0.2023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1162    0.7578    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6885   -0.7053    0.2518 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0866    1.5305    1.2646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7367   -0.0386    0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -0.8142   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3172    1.4202    0.6733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5011    0.8410    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0777   -0.0879   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8417   -1.1425    0.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    0.7823   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8705   -1.3913   -0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858   -0.2534   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3045   -0.9227   -0.6651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396    0.6066   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9878   -1.2681   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0406    1.0434   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617    1.2199   -0.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7151   -1.2288    1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3607   -1.2333   -0.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3709    2.5879    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    1.1464    2.2927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -0.5283    1.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3077   -0.4375   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -1.8700   -0.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    1.9382    1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3480    1.9450   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    0.3757    2.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.8912    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3513   -2.3410   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771   -0.0917   -2.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -1.3465   -1.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1261   -1.3236   -0.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1792    0.9990   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4016    0.9772   -1.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 18  2  0  0  0  0
  5 23  2  0  0  0  0
  6 24  2  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
125175

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
228
93
146
182
102
167
227
105
121
42
226
221
147
130
236
97
200
110
125
36
165
159
141
96
230
174
139
178
214
114
218
157
8
238
161
60
111
66
154
126
75
67
211
231
192
153
131
204
162
12
13
168
54
85
2
193
170
23
136
113
47
138
156
55
169
195
148
117
89
199
19
175
171
128
189
78
203
144
166
217
183
86
233
235
187
17
37
155
216
180
79
91
152
123
10
46
145
44
219
149
184
116
213
127
143
196
207
209
234
135
35
95
140
58
22
48
201
158
63
237
191
212
188
181
90
49
190
38
39
239
240
92
108
173
208
94
225
177
202
25
241
57
84
224
115
160
77
74
29
70
198
15
28
103
98
133
18
124
118
32
40
81
88
9
80
229
101
185
34
51
73
64
14
137
50
164
99
5
220
33
11
26
68
176
62
109
104
30
41
65
163
69
197
27
20
24
100
129
53
134
31
43
82
112
215
232
186
4
61
222
122
206
150
72
56
205
210
179
106
83
21
7
87
107
76
132
119
172
194
59
120
223
142
6
52
151
45
71
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.19
12 0.06
15 0.3
16 0.66
17 0.62
18 0.62
19 -0.14
2 -0.57
20 -0.14
21 0.06
22 0.06
23 0.57
24 0.57
3 -0.57
37 0.15
38 0.15
4 -0.57
5 -0.57
6 -0.57
7 -0.42
8 -0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
5 7 17 18 19 20 rings
5 8 21 22 23 24 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
0001E8F700000001

> <PUBCHEM_MMFF94_ENERGY>
35.0329

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18333450958234855844
11524674 6 16486974016614256407
11963148 33 18060132141800751598
12166972 35 18202282537146900353
12236239 1 18411421700569948308
12616971 3 13830128425475725465
12670543 26 18412547587196380004
13533116 47 17168137889554691170
13668630 136 17632580452384885886
13782708 43 17632005459992155879
13862211 1 17561082505438775870
14251752 14 18411136909345800220
14251758 9 16917066672172000238
14251764 18 12031782566094136714
14528608 73 18259706709481703146
14933364 13 18334297569525017621
15183329 4 18335703818910816016
15348495 7 12751228237904306198
15788980 27 17632855343493093125
17349148 13 16343712053086056664
17844677 252 18412267254628489137
18222031 100 17346598582160325792
21150785 3 18412829118260951180
21267235 1 17917716802837004739
21682296 61 17489316247759802551
220451 1 18335143081150538371
221357 26 17894910716043934180
2215653 11 18272367581153295538
22956985 138 17057265245865543990
2303208 19 17917432068112134707
23081809 10 18260265226765072595
23198884 109 18040155111114228057
23522609 53 18127440953613134569
23536379 177 18259985955027502256
23559900 14 18340196510144356617
23569943 247 15122409618456477334
29717793 49 18342743992575498908
3004659 81 18410012118342230274
34797466 226 16081375141725541198
3545911 37 18412542111909493833
394071 54 15719406057175131886
4073 2 17967819391678462091
4340502 62 11959732672584619004
465052 167 17846785113639203414
531348 171 17846213324774832495
542803 24 17821727230124283529
59755656 215 18131072593469639094

> <PUBCHEM_SHAPE_MULTIPOLES>
448.73
18.1
1.86
1.1
4.77
0.02
-0.09
3.2
-5.13
0.23
0.22
-1.02
-0.09
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.699

> <PUBCHEM_SHAPE_VOLUME>
248.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
