72106
  -OEChem-09292116203D

 48 50  0     0  0  0  0  0  0999 V2000
    7.1699    1.2698    0.9677 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6932    0.4700    2.3402 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173   -0.7518    0.6935 F   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2343    1.6665   -0.1477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3882   -0.9247    0.0826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7939    0.6351    0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8646    0.2263    0.4938 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4575    0.1574   -0.7859 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0209   -2.1384   -0.9655 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1605   -0.4515    0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8286    1.4284   -0.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7662   -0.6771    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2912    0.5139    0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9903    2.3496    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4244   -0.0067    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1148   -0.4733    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1309   -1.5212   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -1.2056   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6878    0.8310   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4876   -2.8403    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    0.3573    0.0884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9386    1.0260    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952    1.9800   -1.5023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1400    2.1717   -0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1182    2.6488   -1.4509 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4274   -3.8289   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0312    0.5167    1.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6569   -3.4291   -0.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888   -0.8115   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2150   -1.3158    1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9206    2.0173   -0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8924    1.1552   -1.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8238   -1.0209   -0.8841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8178   -1.5818    0.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2586    0.0288    0.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2518    0.8253    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9067    2.7238    1.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0007    3.2169   -0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2771    0.8694   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337    0.2899    1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    0.7162   -1.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -3.1420    0.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5701   -0.5272    0.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1082    2.3627   -2.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    2.7064   -0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2749    3.5407   -2.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1873   -4.8791   -0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062   -4.1611   -1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 41  1  0  0  0  0
  9 18  1  0  0  0  0
  9 28  2  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 20 26  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 27  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  1  0  0  0  0
 26 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72106

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
270
274
91
144
262
85
158
204
162
206
23
117
263
154
265
251
223
248
64
32
133
149
275
33
240
94
141
53
175
54
74
3
264
21
220
82
152
59
241
131
81
75
35
212
200
76
234
156
87
178
146
171
71
40
30
48
84
77
203
167
126
47
139
123
51
208
127
207
176
192
197
61
46
254
120
15
238
114
102
56
66
189
236
137
12
31
184
44
136
202
20
159
62
143
247
119
227
92
228
107
196
145
2
268
257
209
19
124
182
194
118
128
5
52
83
226
239
9
138
181
68
90
271
211
45
277
232
179
28
260
237
17
18
280
259
191
6
116
103
142
49
219
99
222
125
73
22
13
283
86
97
256
43
252
50
233
98
150
235
214
217
121
122
279
225
201
115
57
63
93
78
110
229
130
183
186
100
276
168
273
242
41
249
169
193
29
267
65
250
8
224
72
255
188
11
37
34
109
79
245
111
132
160
215
246
58
164
26
174
113
187
69
14
278
105
134
199
163
96
282
38
272
157
166
218
244
106
27
198
153
88
80
42
129
135
60
108
155
172
161
170
7
70
55
258
253
243
221
180
195
151
269
185
36
95
190
4
261
10
25
101
147
213
173
205
148
231
281
39
230
266
112
24
165
216
67
89
140
177
16
104
210

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.34
10 0.27
11 0.27
12 0.27
13 0.28
14 0.28
15 0.28
16 0.63
17 0.09
18 0.41
19 0.1
2 -0.34
20 -0.15
21 -0.15
22 -0.14
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 1.16
28 0.16
3 -0.34
4 -0.56
41 0.4
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.43
6 -0.57
7 -0.81
8 -0.6
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 6 acceptor
1 7 cation
1 8 cation
1 8 donor
1 9 acceptor
6 19 21 22 23 24 25 rings
6 4 7 10 11 13 14 rings
6 9 17 18 20 26 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
000119AA00000001

> <PUBCHEM_MMFF94_ENERGY>
78.1641

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18040724696981967377
10299344 5 10663822983952866145
10411042 1 17833555587676356166
10835480 77 18336827482316330957
10939801 23 18187649171474497364
11719270 70 18411983550547674027
12107183 9 18261105301537035346
12128747 34 16226312717058959504
12778500 126 17458341940391261512
13150687 139 17418103109038570526
13167372 99 18260268555465512373
13673619 4 13117991206890763702
13685833 64 8214141854713054159
14117953 113 18410580574127506860
14294032 229 18199196272564215079
14347424 109 17895190030836879736
14461889 52 18261965119783314227
15419008 145 17968366845406235724
1577012 14 18335422429949554564
16728300 4 17388230409109502858
16991971 28 7853573534611923017
19302320 297 18187092784183384573
19315958 150 18343862239393854698
20157964 124 18411424981845886751
20554085 129 17988635311677299034
20567600 254 18201719561122500946
20715895 44 18409733962578621844
21033648 29 18200294637688502272
21150785 3 14764344942915392817
21267235 1 8214142962967753243
21403212 168 18412258424861498330
21774942 28 17489033647512703697
22149856 69 18198364926420832051
22950370 63 9439137437078425007
2838139 119 18340482357128697181
312425 54 16371007459310633737
3411729 13 18335139765409730307
4073 2 18261684727396824787
4093350 32 17560522806791714943
4340502 62 18341897389416816743
445580 126 18411138022422850889
5385378 56 18411134702065348082
59682541 52 16773250504267402540
6371009 1 18412830200366506185
9962374 69 12108083214205590841

> <PUBCHEM_SHAPE_MULTIPOLES>
521.85
21.91
3.45
1.15
32.24
2.77
0.22
-17.29
6.49
-1.71
-1.32
-2.05
-0.33
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
1111.206

> <PUBCHEM_SHAPE_VOLUME>
290.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$