67378973
  -OEChem-04242408353D

 76 80  0     0  0  0  0  0  0999 V2000
    3.2755    1.4841   -2.4452 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1176    4.0636    0.6417 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3097   -1.1714    0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0443    0.1593    0.0129 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2980    1.8801    1.4038 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3333    0.0428    0.1580 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8391   -0.9398   -0.9383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1850   -0.0366    0.9180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0028   -1.2101   -1.8971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5194    0.2410    0.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1874   -1.8894   -1.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1417   -0.9424   -0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172    0.3644    0.7912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7608    1.7980    1.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5098    2.0600    2.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6920    2.9129    0.6977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4583    2.5581   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232    1.1388   -0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3418    1.4974    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7821   -0.8353    1.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8682    1.8748   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1004    3.2810   -1.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551    2.9380   -1.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344   -0.2191   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8645   -1.8753    0.6184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.7213   -1.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667   -1.9361    1.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437   -2.7804   -0.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5802    0.8813   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3189   -2.9019    0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4916   -3.7465   -0.8638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398   -3.8073   -0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5134    0.2032   -0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7426   -2.9667    0.9349 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8188    0.7740    0.9031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0926   -1.0106   -0.7020 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7037    0.1311    1.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9773   -1.6536    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -1.0827    1.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5826   -1.8653   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9761   -0.6927   -1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1391    0.6693    1.7534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729   -1.0347    1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3119   -0.2913   -2.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303   -1.8862   -2.6776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2427    0.5840    0.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4070    1.0841   -0.4683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8277   -2.6503   -0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7632   -2.4353   -1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8655   -0.5481   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7319   -1.5329    0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9390    0.2142    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7368   -0.3621    1.6099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240    2.0328    1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    2.4984    0.4765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4694    1.3741    3.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5387    3.0819    2.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9361    0.9345    1.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0596    0.9960    1.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -1.3792    1.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3469   -0.2688    2.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7089    4.1055   -1.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    3.5089   -2.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8393   -1.2372    1.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3769   -2.7610   -0.6595 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    1.5366   -1.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8651   -4.4526   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4957   -4.5637   -0.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9497   -3.9332    1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9815   -2.1845    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4076   -2.8388    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3750    1.7195    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8650   -1.4676   -1.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9414    0.5754    2.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4284   -2.5987   -0.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9717   -1.5835    2.0732 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 26  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 58  1  0  0  0  0
  6 18  1  0  0  0  0
  6 20  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 40  1  0  0  0  0
  7 41  1  0  0  0  0
  8 10  1  0  0  0  0
  8 42  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 44  1  0  0  0  0
  9 45  1  0  0  0  0
 10 12  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 12  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 14  1  0  0  0  0
 13 52  1  0  0  0  0
 13 53  1  0  0  0  0
 14 15  1  0  0  0  0
 14 54  1  0  0  0  0
 14 55  1  0  0  0  0
 15 56  1  0  0  0  0
 15 57  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 59  1  0  0  0  0
 20 25  1  0  0  0  0
 20 60  1  0  0  0  0
 20 61  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 64  1  0  0  0  0
 28 31  1  0  0  0  0
 28 65  1  0  0  0  0
 29 33  1  0  0  0  0
 29 66  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  0  0  0  0
 31 32  2  0  0  0  0
 31 67  1  0  0  0  0
 32 68  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 69  1  0  0  0  0
 34 70  1  0  0  0  0
 34 71  1  0  0  0  0
 35 37  1  0  0  0  0
 35 72  1  0  0  0  0
 36 38  2  0  0  0  0
 36 73  1  0  0  0  0
 37 39  2  0  0  0  0
 37 74  1  0  0  0  0
 38 39  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67378973

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
48
1 -0.2
13 0.27
15 0.3
16 0.54
17 0.09
18 0.12
19 -0.15
2 -0.57
20 0.44
21 0.1
22 -0.15
23 -0.15
24 0.62
25 -0.14
26 0.12
27 -0.15
28 -0.15
29 -0.18
3 -0.57
30 -0.14
31 -0.15
32 -0.15
33 0.03
34 0.14
35 -0.15
36 -0.15
37 -0.15
38 -0.15
39 -0.15
4 -0.81
5 -0.73
58 0.37
59 0.15
6 -0.48
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
7 0.27
72 0.15
73 0.15
74 0.15
75 0.15
76 0.15
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
6 1 6 18 21 24 26 rings
6 17 18 19 21 22 23 rings
6 25 27 28 30 31 32 rings
6 33 35 36 37 38 39 rings
7 4 7 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
04041F1D00000001

> <PUBCHEM_MMFF94_ENERGY>
113.0096

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.69

> <PUBCHEM_SHAPE_FINGERPRINT>
11135926 11 18338797811115878973
11136131 41 18118402847699956554
11146851 88 18259985994283731571
11513181 2 18056776329770919215
12422481 6 18264224556074971858
12758862 65 17274547632494820273
12838863 1 18408882945158968915
13560911 43 17967812756613261769
13692114 37 18344147003709359142
13811026 1 18408889529196049803
14017578 135 18131075987073869875
14068700 675 18344148098857831329
14117953 113 18334581234940259359
14394314 77 18270688563296898185
15131766 46 15577279980424117694
15274700 256 17988637511544190024
15328829 1 17967246512330072522
20028762 73 18271534134164840989
21779490 27 18343015610354559957
21792965 215 16843866776433123834
24893992 56 18114463470296052003
25019877 29 18059577958106780270
46939830 39 17313108600228638853
474113 269 16081357515839161576
5085150 59 18412268324127813850
563151 248 17917709089502977180

> <PUBCHEM_SHAPE_MULTIPOLES>
779.77
24.38
4.37
1.81
13.66
0.31
-0.25
8.21
0.75
1.98
-0.41
-0.19
-0.78
-3.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1658.506

> <PUBCHEM_SHAPE_VOLUME>
431.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$