72892325
  -OEChem-06192423243D

 50 52  0     0  0  0  0  0  0999 V2000
   -2.4886    0.3470    1.4616 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9087    1.5968   -0.1184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8996    1.9716   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6036    0.8903    0.2171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0344   -0.1841   -0.4571 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2639    0.4958    0.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4883    0.2971    1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    0.2434   -1.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2215    1.1506    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0783    1.0988   -1.0660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5199   -0.3533    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9327    0.4978    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7135    0.2466   -0.8946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2715   -1.6272   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4868   -2.0561    0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6717   -1.2028   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    0.2498    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7789    0.2410   -0.0817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0469    0.7591   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4056   -1.7430    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9236   -0.5545   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503   -2.5385   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094   -1.9443   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2332    2.1183   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5451    1.5565    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222    0.5577    2.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -0.7551    1.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    0.4658   -2.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0468   -0.8123   -1.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    0.9531    2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4759    2.2171    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3334    2.1635   -1.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    0.8747   -1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906    1.1756   -1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474   -0.5367   -1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3825   -2.1319   -0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3881   -1.9233   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2913   -1.9377    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6981   -3.1159    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5713   -1.5249    0.4622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8698   -1.3212   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3626    0.3990    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1724    0.8786   -0.1667 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4367   -2.2297    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9334   -0.1648   -0.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4615   -3.6206    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000   -2.5649   -0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484    3.2099   -0.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7227    1.8226   -1.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8281    1.8616    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 18  1  0  0  0  0
  2 24  1  0  0  0  0
  3 19  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 18  1  0  0  0  0
 11 20  2  0  0  0  0
 12 13  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72892325

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
118
169
142
153
177
31
106
240
271
246
149
245
103
219
224
58
207
194
130
33
179
226
164
230
26
249
12
198
136
201
72
204
187
260
57
45
220
159
247
192
205
146
65
181
56
64
184
256
188
215
150
139
13
195
173
66
100
157
131
95
223
21
134
94
254
125
238
41
6
234
251
133
132
144
160
261
269
101
108
88
236
273
24
89
228
30
229
250
59
211
79
87
110
145
186
82
78
196
170
53
114
203
43
93
5
214
77
172
190
259
121
257
243
252
182
104
102
68
60
161
174
116
237
111
44
216
178
265
9
268
217
185
109
213
168
73
242
127
263
209
123
98
67
212
235
175
96
148
23
227
8
69
231
46
112
138
262
86
14
99
105
158
119
202
200
37
17
128
166
85
90
126
267
155
19
244
25
52
22
74
239
176
34
255
151
147
208
137
62
222
154
189
84
75
124
253
40
11
241
61
80
258
92
3
115
107
193
36
199
152
248
117
165
156
49
27
266
35
113
218
197
163
162
32
167
225
141
28
210
264
272
42
54
233
183
47
63
270
29
140
18
76
135
16
71
55
15
221
91
129
38
232
191
171
20
10
7
120
39
143
50
97
180
48
83
2
81
206
122
4
70
51

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.3
11 -0.14
12 0.57
13 0.36
14 0.3
17 0.06
18 0.08
19 0.57
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 0.28
3 -0.57
4 -0.66
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.66
6 0.14
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 11 18 20 21 22 23 rings
6 4 6 7 8 9 10 rings
6 5 14 15 16 17 19 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>
2

> <PUBCHEM_CONFORMER_ID>
04583FA500000001

> <PUBCHEM_MMFF94_ENERGY>
66.0194

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18272091608536184195
10595046 47 18411139130181736152
10670039 82 13912883060824496150
10835480 77 18409722967478837653
11524674 6 16917348152245831023
117089 54 17270054800736746734
11796584 16 18341612568766135839
12107183 9 17621888582573727608
12236239 1 18412829079347659141
12516196 113 18410573993847251072
12596602 18 18342177773487418011
12633257 1 16128369406831112455
12788726 201 17346888831649564994
13288520 33 18409729565407771629
13533116 47 18343019982741861402
13685833 64 18408606967924851091
14251751 18 18411421743599158375
14251752 14 18337105675230742873
14251764 18 17917713518062632087
14461889 52 18336261357896340074
14933364 13 18409730655633509397
15183329 4 17676482831022714267
15348495 7 10807926085283564365
15537594 2 17775000223743324790
15880784 105 18410014321080191474
17492 89 18057046796815080022
17844677 252 18409735036379039933
18335252 98 18336270140418865547
19489759 90 10952052264998258557
20028762 73 18270961233585662510
21150785 3 17748834025035854806
21267235 1 18202286862748276598
21623969 137 18060422404184973511
220451 1 18131633408686722095
22950370 63 18413669114931964961
23035841 295 18408321073279054379
23198884 109 17894349973740177809
23516275 137 18199210419970756131
23522609 53 17916048878411660537
23536379 177 18408603643409160809
23559900 14 18339917229838002793
23569943 247 17315345925997580202
239999 70 18412545376042921662
2838139 119 8502384312724450923
3004659 81 18335701616162493770
33382 64 18411982438325393210
34797466 226 17967816080538205772
4073 2 18114467850170527658
4098825 35 18408604743000078857
4325135 7 18412545431808352916
4340502 62 18412537743864437282
439807 62 18341331184648642847
46194498 28 17749106737846713340
465052 167 17917993867304367198
5104073 3 17846214415258747642
559249 180 18410572847892648023
59682541 35 18059560383849879634
6327066 14 17900269895354736708
7495541 125 17917987291683115360
8863177 126 18058444477704297035
999808 66 18041572420742895555

> <PUBCHEM_SHAPE_MULTIPOLES>
466.34
18.5
2.17
1.03
7.18
0.77
0.17
4.36
-1.14
-1.68
-0.07
0.2
-0.23
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
975.97

> <PUBCHEM_SHAPE_VOLUME>
260.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
