24823177
  -OEChem-04242423543D

 61 64  0     1  0  0  0  0  0999 V2000
   -1.8022   -1.5439    1.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    1.4390   -0.4954 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7148    0.2685    0.9001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7723    2.6439    0.2047 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0223   -1.8744   -0.3812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3710    0.3978   -0.0925 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9963    2.0299    0.6158 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7246    1.7329    0.9200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274    1.1401   -1.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4570    0.5683    1.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4610   -0.0239   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7719    2.5503   -1.1391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4109   -0.8442    1.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089    2.5749   -0.7844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    3.5013    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309    1.6712   -1.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    3.5242    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9245    1.6941   -1.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4019    2.6206   -0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8952   -2.6611    0.4631 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7110   -2.2770   -0.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4953   -3.0986    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7613    1.6418    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -0.5368   -0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2322   -4.4416   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5338   -2.1593    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6465   -0.2688    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0599   -4.8454   -0.5084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258   -2.5630   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9183    1.0452    0.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -3.9061   -0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7837    1.8816    1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3159    2.6520    1.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3791    2.0241   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5202    0.8551   -2.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032   -0.3141    1.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.8490    2.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -0.1781   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8768   -0.9463   -0.6282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257    2.4508   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479    3.5150   -0.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   -1.7688    1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699   -1.0348    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6382   -0.6032    2.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5048    4.2104    0.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7897    0.9502   -2.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8832    4.2503    1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5771    1.0035   -1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0931    3.5242    0.5967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4041   -3.4588    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2112   -1.4952   -1.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -3.1456   -1.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799   -2.5907   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0262   -5.1820   -0.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -1.1059    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4179   -1.0277    0.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3198   -1.8318    2.1417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2646   -5.8910   -0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6248   -1.8307   -0.3606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9151    1.3519    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0948   -4.2199   -0.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 57  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 19  1  0  0  0  0
  4 23  1  0  0  0  0
  4 49  1  0  0  0  0
  5 21  1  0  0  0  0
  5 24  1  0  0  0  0
  5 53  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  2  0  0  0  0
  7 23  2  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  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
 13 44  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  2  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 48  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 54  1  0  0  0  0
 26 29  2  0  0  0  0
 26 55  1  0  0  0  0
 27 30  2  0  0  0  0
 27 56  1  0  0  0  0
 28 31  2  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24823177

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
249
131
186
125
204
180
122
140
228
175
2
223
240
78
250
243
217
127
230
162
132
48
101
177
237
215
37
47
258
150
57
238
126
206
68
256
99
49
184
197
4
160
91
144
227
85
76
199
40
245
192
128
117
129
207
137
239
254
229
231
114
46
252
244
176
41
234
190
255
58
211
120
107
27
96
209
74
257
185
139
82
167
242
188
221
220
147
174
216
21
134
86
235
66
116
145
164
93
172
178
135
118
213
168
163
181
208
81
108
225
25
60
26
65
142
169
202
113
123
103
155
97
205
156
183
166
233
16
36
109
149
121
226
35
170
90
130
253
115
158
94
222
171
196
173
212
70
89
8
10
45
111
95
191
200
201
100
24
182
13
247
34
214
18
193
54
198
154
148
161
210
195
236
87
218
51
83
75
5
159
189
38
88
110
165
106
31
138
251
52
15
248
104
56
84
102
151
3
232
157
219
32
224
17
105
98
143
22
9
194
79
71
44
179
69
119
43
14
53
187
61
59
28
152
133
7
29
23
146
63
39
241
55
20
72
64
73
141
153
203
11
246
6
112
80
50
67
19
136
92
62
33
124
42
30
12
77

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.68
10 0.27
11 0.27
12 0.41
13 0.27
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.1
2 -0.81
20 0.42
21 0.37
22 -0.14
23 0.72
24 0.41
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.81
30 0.16
31 -0.15
4 -0.6
45 0.15
46 0.15
47 0.15
48 0.15
49 0.4
5 -0.87
53 0.4
54 0.15
55 0.15
56 0.15
57 0.4
58 0.15
59 0.15
6 -0.62
60 0.15
61 0.15
7 -0.62
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 cation
1 3 cation
1 4 donor
1 5 donor
4 4 6 7 23 cation
6 14 15 16 17 18 19 rings
6 2 3 8 9 10 11 rings
6 22 25 26 28 29 31 rings
6 6 7 23 24 27 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
6

> <PUBCHEM_CONFORMER_ID>
017AC58900000001

> <PUBCHEM_MMFF94_ENERGY>
99.0807

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 17402052193541175918
10939801 23 18263641935218995920
1100329 8 18338518658888216013
11513181 2 18130505211284217431
12422481 6 18186798067288924938
13402501 40 18411419484250727026
13642711 20 16772928398926770202
138480 1 18193565463148690511
14117953 113 18409445856309634668
14647877 51 18052253999643574610
14840074 17 17967254212642243149
14866123 147 18411133670998650207
15001296 14 18116429434870484288
15297060 5 18272933821383995354
15320294 125 18041543790189881802
15320467 1 18411141303097175127
15326923 133 17913205361291117494
15403338 16 17096066009922871522
16719943 64 18337677515407952734
17818456 19 18192713564738099726
20028762 73 18343301491524448934
20764821 26 18337125539227731494
20775438 99 15970719522976642495
21133410 171 16831735993567145718
21344244 246 18338507566047753575
22113638 7 18265049326274460004
22223350 30 17696195086165922219
229767 44 18337663204909290490
23516275 137 18045530558958808128
238918 7 18343861096458293886
3383291 50 18339360902397312123
338550 245 18335145301553743460
3680242 22 18334016085905527504
373842 8 18335139744029800586
3882209 13 16976144763726142694
4093350 32 17274269323109343717
437795 70 18198084537812663774
463206 1 18335986466477162065
5265222 85 18191042268167263988
563151 248 17846486020564226654
6287921 2 18123749755575510683
6371009 1 18195233632441185751
9896288 288 17984420733632850840

> <PUBCHEM_SHAPE_MULTIPOLES>
602.21
12.3
6.27
1.19
2.53
5.53
-0.11
-3.44
-3.98
0.3
0.94
1.26
-0.28
-0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1281.13

> <PUBCHEM_SHAPE_VOLUME>
332.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$