60226297
  -OEChem-04242408223D

 54 57  0     0  0  0  0  0  0999 V2000
    1.3686    5.5863   -1.1710 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -3.2292    0.1681 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4300   -2.2466   -2.4999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841    1.1927    1.0821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6716    1.7818    0.1698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6815    0.9565    1.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -0.5136   -1.7466 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467   -0.4581    0.3331 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    0.8291   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    2.1511   -0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893    0.1185    0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572    0.3166   -1.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5122    2.2044    1.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    0.0125   -2.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875   -1.2551    1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840    3.3111   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443    3.3644    1.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4187    4.4787   -0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1714   -1.0590   -2.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    4.5026    0.8780 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9066   -1.7076    1.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5564   -2.1295    1.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1948   -3.0348    1.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8443   -3.4565    1.8024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1015   -1.2034   -1.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1636   -3.9091    1.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655   -0.4919   -0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554   -2.5954   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2835   -1.1723   -0.2206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -3.2759   -0.8467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3376   -2.5642   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4791    0.9190    0.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    2.5768    1.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8852    1.0553   -1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385   -0.5892   -1.3767 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3972    0.7027    2.6425 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258   -0.3476   -3.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6442    0.9207   -3.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3781    3.3103   -1.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5456    3.3839    2.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4727    5.4203    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7262   -1.0398    0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -1.7954    1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0141    0.4994   -1.6633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2221   -3.3868    1.4182 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413   -4.1373    2.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878   -4.9423    2.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0646    0.5846   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725   -3.2144   -1.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3168   -4.3598   -0.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -1.0180    0.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2258    3.0086    1.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9964    3.1222    0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9541    2.6453    1.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 31  1  0  0  0  0
  3 19  2  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 32  2  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 36  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  7 44  1  0  0  0  0
  8 29  1  0  0  0  0
  8 32  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 47  1  0  0  0  0
 27 29  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
 30 50  1  0  0  0  0
 33 52  1  0  0  0  0
 33 53  1  0  0  0  0
 33 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60226297

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.19
11 -0.2
12 0.18
13 -0.15
14 0.06
15 0.05
16 -0.15
17 -0.15
18 0.19
19 0.57
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.12
26 -0.15
27 -0.15
28 -0.15
29 0.12
3 -0.57
30 -0.15
31 0.19
32 0.78
33 0.28
36 0.27
39 0.15
4 -0.43
40 0.15
41 0.15
42 0.15
43 0.15
44 0.37
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.37
6 0.03
7 -0.55
8 -0.55
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
1 8 donor
5 6 9 10 11 13 rings
6 10 13 16 17 18 20 rings
6 15 21 22 23 24 26 rings
6 25 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0396FAF900000002

> <PUBCHEM_MMFF94_ENERGY>
80.3322

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.839

> <PUBCHEM_SHAPE_FINGERPRINT>
12107698 1 18055634177153712878
12156800 1 15453179394996211993
12633257 1 18342171121015593031
13583140 156 18191286347137755559
13726171 33 17987257666293832488
13965767 371 17845630596090895992
15210252 30 18198649686019408436
16114785 44 17189761877110894970
17921350 177 18412830170448739493
17974551 9 18333168367052361131
20764821 26 17836662820563322885
21033648 29 16988838346074383055
21756936 100 16752390917758799964
23559900 14 17988375840029094415
3052486 1 17838628751131256196
392239 28 17686618352356286739
550186 83 18268161859104162624
6086070 43 18339068329462031223
7097593 13 18338219535891028867
8509985 295 18268427941118537735

> <PUBCHEM_SHAPE_MULTIPOLES>
632.03
8.78
6.74
2.31
15.17
6.41
0.96
-2.55
-4.42
-2.45
-1.11
-1.79
-0.74
-3.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1387.404

> <PUBCHEM_SHAPE_VOLUME>
341.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$