24790075
  -OEChem-04252413203D

 67 71  0     1  0  0  0  0  0999 V2000
   -4.8602    1.7016    0.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    1.8164    0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6038    2.1982    0.4014 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6255    0.4526    0.1200 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2125   -2.7119    1.4570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2385    2.1350   -0.2843 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3282    3.6191   -0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2502    1.8005    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7620    3.9996   -1.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0894    2.0861   -0.8998 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    0.4102    0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7457    3.6132    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5176    1.8101   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6024    0.0791    1.1047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7206    1.3606    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798   -0.1613    0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5374   -0.0565    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1406   -1.3547   -0.4638 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8752    0.4341    0.9847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.0268   -0.2656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6965   -0.4155    2.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969   -1.9524   -0.3626 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0934   -2.0145   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1314   -0.1637    1.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0587   -2.3607    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3923   -1.3568    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5247   -1.7453    2.3502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0461   -0.6956   -1.6209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249   -1.6793   -2.5517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7374   -3.3241   -0.7858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5703   -2.9951   -2.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6873   -2.1776    3.7692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5453   -1.3245   -3.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928    1.5388   -1.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2848    3.8633   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    4.2526    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2678    0.7394    1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0259    2.3419    1.7447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0380    3.4859   -1.9736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240    5.0762   -1.2373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    3.1356   -1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8740    1.4797   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9505   -0.2617   -0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5445    0.1753    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7681    3.8351   -0.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5528    4.1939    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046    2.5404    0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2017    1.9338   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7907    0.6144    2.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6503   -0.9943    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    1.3605    1.5217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9463    0.3208    2.7806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6165   -2.8828   -0.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5065   -2.8401   -1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6580   -1.3035   -2.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -2.4240   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9060    0.2990    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3702   -1.8225    0.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1641    0.3290   -1.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -4.3621   -0.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -3.7794   -2.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7002   -1.9571    4.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5207   -3.2547    3.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654   -1.6609    4.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100   -2.0529   -4.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0612   -0.3474   -4.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5166   -1.2927   -4.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 16  1  0  0  0  0
  5 25  2  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 34  1  0  0  0  0
  7  9  1  0  0  0  0
  7 35  1  0  0  0  0
  7 36  1  0  0  0  0
  8 37  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 10 13  1  0  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 11 14  1  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 12 45  1  0  0  0  0
 12 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 51  1  0  0  0  0
 20 25  1  0  0  0  0
 20 28  1  0  0  0  0
 21 27  2  0  0  0  0
 21 52  1  0  0  0  0
 22 26  1  0  0  0  0
 22 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 24 26  2  0  0  0  0
 24 57  1  0  0  0  0
 25 30  1  0  0  0  0
 26 58  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  2  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  2  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
 32 64  1  0  0  0  0
 33 65  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24790075

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
153
209
69
19
224
97
118
138
146
179
91
48
166
87
20
191
86
125
21
112
242
129
219
124
73
204
127
155
14
178
55
82
233
159
99
201
62
67
113
53
61
158
80
161
145
40
79
168
123
221
189
141
117
18
75
100
150
202
8
206
176
182
130
245
90
71
26
110
92
228
31
104
44
60
226
70
114
218
68
237
136
230
72
181
139
214
222
52
64
170
120
12
207
56
28
102
108
84
238
88
180
47
190
4
89
236
234
51
131
231
43
173
147
211
134
213
156
148
115
32
24
137
49
34
215
140
144
188
240
197
194
111
185
160
50
241
163
11
119
77
101
143
98
95
96
172
2
107
23
16
229
38
105
10
200
39
223
58
54
152
142
126
65
15
83
154
217
157
216
45
29
122
116
81
30
210
74
199
128
7
3
193
135
151
5
208
33
13
94
174
6
175
57
121
78
195
184
205
103
243
85
196
169
225
63
244
9
220
164
171
41
17
37
22
212
232
133
183
76
177
25
192
165
239
59
42
186
106
27
36
227
167
93
203
187
66
235
109
198
46
132
149
35
162

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.27
11 0.27
12 0.3
13 0.37
14 0.37
15 0.54
16 0.1
17 0.09
18 -0.14
19 -0.15
2 -0.81
21 -0.15
22 -0.15
23 0.14
24 -0.15
25 0.31
26 -0.15
27 0.17
28 -0.15
29 -0.14
3 -0.66
30 -0.15
31 -0.15
32 0.14
33 0.14
4 -0.84
5 -0.62
51 0.15
52 0.15
53 0.15
57 0.15
58 0.15
59 0.15
6 0.27
60 0.15
61 0.15
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 cation
1 4 cation
1 5 acceptor
6 16 18 19 22 24 26 rings
6 2 4 10 11 13 14 rings
6 20 25 28 29 30 31 rings
6 3 6 7 8 9 12 rings
6 5 17 20 21 25 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
017A443B00000001

> <PUBCHEM_MMFF94_ENERGY>
109.215

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.707

> <PUBCHEM_SHAPE_FINGERPRINT>
10010297 198 18124881419703751612
10462674 125 15692892579764402358
10483366 6 18057863858835195487
10622 236 17626095718021302191
10764073 3 18042989704336994459
10928967 22 18054243290549258974
11135609 99 18050001101067737650
11524674 6 17774155687281316629
11552529 35 16414625115633278527
11607047 141 14854739221793546923
12422481 6 17988652878457432430
12633257 1 16988295260180805409
12655387 17 18117306786069694187
13782708 43 18343292653658289810
14068700 675 16414053383093976365
14114206 34 17822557370235964089
14279260 333 17967814886996481050
14659021 117 18339344362240313306
14844126 61 18342734113750044905
14856354 85 18041295282659273402
15183329 4 8142090879837141864
15264996 74 17559368332482958302
15274700 242 17533205376243902512
15361156 5 18409171017521951052
15484559 13 13345655788190840948
18927931 339 18408326587979989818
19311894 1 18263922310225838322
19315092 285 16340586274725140327
20580484 66 17969776377650561698
21133665 82 18121496856471990596
21599406 157 16660648432521371298
22907989 373 11386632079692428661
23536364 44 17749380499030556930
23559900 14 18335417984854433008
3383291 50 18412262831561260451
397830 11 17845633951177954872
4073 2 18337112268501369304
484985 159 18335410301373867311
497634 4 17023195954180477379
5080951 261 17971170570593297188
508706 21 18411135797403094022
513202 73 18410018736222533099
58260988 647 17903064879439733895
6431902 208 18335699473079210698
70251023 43 17762329619881599935

> <PUBCHEM_SHAPE_MULTIPOLES>
653.33
14.75
4.54
2.67
32.73
2.55
-0.32
-7.98
4
-4.68
-1.3
-4.77
-2.76
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1417.113

> <PUBCHEM_SHAPE_VOLUME>
356

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$