86220
  -OEChem-10091917143D

 67 69  0     1  0  0  0  0  0999 V2000
   -2.2705    2.0502   -1.5390 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536   -1.9805    1.1061 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    2.6851    0.3854 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    0.0649    0.0583 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0043    0.9899    0.1143 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3049   -1.1191   -0.5010 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -1.4895    2.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2652   -0.4064    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5413   -0.8518   -1.0137 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1474   -1.2174   -1.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5033   -2.6317    1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4269   -2.1994    3.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4837   -0.9203    2.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385    0.9058    1.6147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0510    1.9306    1.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -0.6936    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0355   -0.2177   -1.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6619   -1.8320   -1.4077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.3311    0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4603    3.3479    1.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    1.6433    0.5746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5124   -0.6847    0.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3231    1.1488   -1.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262    3.6707   -0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7713   -2.0646   -2.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    2.7646   -0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0362    0.3625   -0.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5902   -0.9821   -0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3444    0.8199   -0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435   -1.8967   -1.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.1142   -1.3637 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7444   -1.4136   -1.7430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8385    0.1145   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599   -2.2029   -1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1956   -1.3179   -2.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6341   -3.2229    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2237   -3.3290    1.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9458   -2.2254    0.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -2.8873    3.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -2.7908    3.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0965   -1.4660    4.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1112   -1.7285    3.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3426   -0.2188    3.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0685   -0.4365    1.9144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7008    1.1972    2.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810   -0.5910   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -0.1164   -0.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6226   -1.4467   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5011   -2.7974   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    3.5068    1.9653 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3780    4.0463    1.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9063    2.4560    0.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0950   -1.5712    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275    0.1919    0.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5230   -0.5301    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596    1.0658   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2852    1.5649   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5609    3.5883   -1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5909    4.7037   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122   -2.6214   -3.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8480   -1.1170   -3.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6668   -2.6545   -3.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131   -2.0065    0.9666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6927    1.8057   -0.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8909   -1.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2027    0.1720   -1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4598   -2.0684   -2.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 26  1  0  0  0  0
  2 16  1  0  0  0  0
  2 63  1  0  0  0  0
  3 26  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5 27  2  0  0  0  0
  6 28  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 22  1  0  0  0  0
  9 33  1  0  0  0  0
 10 17  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  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 45  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 25  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 21  2  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 26  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 64  1  0  0  0  0
 30 32  2  0  0  0  0
 30 65  1  0  0  0  0
 31 32  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86220

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.43
14 -0.15
15 -0.14
16 0.08
19 -0.02
2 -0.53
20 0.14
21 -0.15
23 0.28
24 0.06
26 0.66
27 0.29
28 0.29
29 -0.15
3 -0.57
30 -0.15
31 -0.15
32 -0.15
4 0.86
45 0.15
5 -0.71
52 0.15
6 -0.71
63 0.45
64 0.15
65 0.15
66 0.15
67 0.15
7 0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 donor
1 22 hydrophobe
1 25 hydrophobe
1 3 acceptor
1 5 acceptor
1 6 acceptor
4 7 11 12 13 hydrophobe
4 9 10 17 18 hydrophobe
5 4 5 6 27 28 rings
6 27 28 29 30 31 32 rings
6 8 14 15 16 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
3

> <PUBCHEM_CONFORMER_ID>
000150CC00000077

> <PUBCHEM_MMFF94_ENERGY>
97.0687

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.221

> <PUBCHEM_SHAPE_FINGERPRINT>
105312 117 17313960610461365484
10554248 39 17677349195606052926
10577160 183 16588303857584700874
10674148 151 18343017775033881769
11621639 254 17676786326091426853
117089 54 17984979564865844055
12166972 35 17131547366484584335
12717326 150 17199125318186446206
12788726 201 18334852801205878552
13103583 49 13470392414101938965
131258 38 15909915245669877815
13165053 103 18121218671746957010
13383661 66 17418384575257113334
13690498 29 18411691085541171877
13782708 43 16773501261938653439
13947920 24 16950284009801205837
14068700 675 16558754545926410627
14114207 22 13196601993457183837
14114211 68 17241030043146765907
14251764 30 17917423259445350111
14931854 50 18186789280255472695
15082195 135 18261968448625711332
15324884 4 17755023338996695729
16994733 274 15358246101487845597
17492 54 16443336577228834629
17909252 39 18129648708737119914
19958102 18 17748833981980887978
20775438 99 17695038373994925119
22907989 373 18042147430252145028
23536364 44 18335981991310928993
23559900 14 18121521068294518206
2838139 119 15864067642121310364
3117164 225 9078815391072049886
4015057 19 18341058480000354408
437795 70 18337385054258677535
437815 12 18130503128435464213
4409770 3 17677064523965346723
445580 182 8862651383665928076
44802255 64 16009043795141430490
469060 322 17845954960226000429
484985 159 15338834205775883029
497634 4 16988574476526775760
563151 248 17986413121737651513
57527295 17 18338516327116613450
58260988 114 16271380616450043966
59755656 520 17750814150924927704
6009941 240 16415206629110417681
70251023 43 18060136561579645352

> <PUBCHEM_SHAPE_MULTIPOLES>
625.99
15.95
3.45
2.74
10.69
2.8
1.2
-10.35
-16.02
-2.71
0.1
-2.76
-1.98
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1313.99

> <PUBCHEM_SHAPE_VOLUME>
354.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$