25195495
  -OEChem-04262400573D

 58 62  0     1  0  0  0  0  0999 V2000
    1.7507    2.4690    2.0366 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9488    1.4160   -1.8686 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9993   -0.3399   -1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1239   -1.9934    0.6145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8979    2.6596    0.3537 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161   -1.9366    0.2258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7232   -2.0789   -1.2336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    0.7284    1.5166 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4633   -3.0340   -0.7275 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2315   -4.3053   -0.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0369   -4.6899    1.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3937   -3.5168    2.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6028   -2.2656    1.6569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396   -3.2840   -0.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018   -0.6410   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9793    0.4712    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7281   -1.5184   -0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    1.3094    0.8131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3586   -0.2777   -0.9666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2066    1.7600    2.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307    1.3372    0.1192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8758    0.6951   -0.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4486   -0.0575   -2.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    1.8361   -0.6381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6953    2.3297    3.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1789    0.2310    0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7048    2.4700   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9775    0.8453    1.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388    1.1027   -2.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5597    2.0831   -2.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038    2.0506    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4010    0.2576   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9270    2.4966   -1.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    1.3904   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8376   -2.7195   -1.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023   -4.1331   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9397   -5.1398   -0.9911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6722   -5.5491    1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0012   -4.9997    1.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058   -3.7814    3.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4667   -3.3059    1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -2.4041    1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9621   -1.4442    2.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4711   -3.7010    0.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2193   -4.0052   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4405   -1.6273   -2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -0.7915   -3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1959    2.4080    4.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0421    3.3244    3.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    1.6935    3.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9068   -0.6598    0.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    3.3405   -0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6352    0.1680    2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1005    1.2440   -3.9320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0202    2.9846   -2.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954    2.5902    2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620   -0.6032   -0.4610 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2178    3.3775   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5 24  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 46  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  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 16  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 24  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  2  0  0  0  0
 23 47  1  0  0  0  0
 24 30  2  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 32  1  0  0  0  0
 26 51  1  0  0  0  0
 27 33  2  0  0  0  0
 27 52  1  0  0  0  0
 28 31  2  0  0  0  0
 28 53  1  0  0  0  0
 29 30  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25195495

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.08
13 0.3
14 0.3
15 0.72
16 0.14
17 0.54
18 -0.01
19 0.09
2 -0.19
20 0.2
21 0.05
23 -0.15
24 0.14
25 0.18
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.01
32 -0.15
33 -0.15
34 0.19
4 -0.57
46 0.37
47 0.15
5 -0.28
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.66
7 -0.73
8 -0.57
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 7 donor
1 8 acceptor
5 1 8 16 18 20 rings
5 5 22 24 28 31 rings
6 19 22 23 24 29 30 rings
6 21 26 27 32 33 34 rings
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
018073E700000001

> <PUBCHEM_MMFF94_ENERGY>
68.5073

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.852

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18411709811471506885
10319688 77 17109588675900010578
10369192 42 18041577908835347525
10675989 125 18340208488839533620
11200772 48 18339935912998059220
11445158 3 17685260339426813505
11488393 25 17898281706856278920
11578080 2 17025750003532648667
12156800 1 15316401184083810257
12422481 6 17605534597209935666
12655364 74 15580951314068672844
12788726 201 17612577235210394234
13690498 29 17768253771252117870
14114206 34 17917424311713142705
14279260 333 17846512396169465908
14713325 29 18042696180922431795
14790565 3 18335139812891279652
14931854 50 17917987240381501741
15183329 4 18409167732019714916
15274700 147 15806681192932791396
15775530 1 17482543488314339168
17138139 8 17917983971568088576
19311894 1 17775288304458675615
20775438 99 15404084942838924965
21033650 10 17900535985245967272
21458453 9 11314316100332309964
22393880 68 17774420759983749293
22440779 20 17103998136488939026
23536364 44 17917439751750786764
4015057 19 17201923846077937536
44802255 64 17823438131259216574
469060 322 17968945339647238819
474144 1 18127964205478217889
5252454 2 18411408510788783461
5283173 99 18127409171482449616
550186 7 17313397763038624256
57527295 17 18131627915698214822
57527306 92 16700646509191772563
57724786 102 18045776789560766917
7226269 152 18131634513010405416
9982175 49 17838911338689015890

> <PUBCHEM_SHAPE_MULTIPOLES>
663.73
11.26
5.09
2.64
5.19
6.59
-0.57
-11.42
7.36
1.55
-1.59
-1.14
-1.49
-1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1445.473

> <PUBCHEM_SHAPE_VOLUME>
365.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$