67636206
  -OEChem-04262406443D

 71 75  0     1  0  0  0  0  0999 V2000
   -1.8079   -0.4406    1.6431 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.7364    2.0682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0861   -0.1656   -1.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263   -1.7067   -0.5923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985    0.7866   -1.2448 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4019    1.3630    1.2572 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1187   -0.0980   -0.3937 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643   -0.8298    0.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6146   -0.1238   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816   -1.5453    1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651   -1.0827   -1.5351 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409   -2.4575    0.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -2.5800   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2924   -1.7843   -2.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862   -0.9015   -1.1353 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1674    0.1708    1.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1917   -0.1278   -2.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914   -1.7026   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5590    0.4758    0.6477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6553   -1.4188    1.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7755   -2.7222   -0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2808    1.8351   -0.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5844    1.3616    0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4050    0.6794   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3824    0.4420   -0.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3032   -2.1545    2.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4233   -3.4581    0.5887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1872   -3.1742    1.9338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1405    1.6713   -0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7768    2.0645    0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4210    0.1965   -1.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    1.8077   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6272    0.8907   -1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5744    2.8594   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4050    1.4226    0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2729    3.7988   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1034    2.3618    1.7051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5373    3.5500    1.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383   -1.5858   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    0.2953   -1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0436    0.7262   -0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7757   -0.8217    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9284   -2.1360    1.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -1.8440   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1316   -0.4976   -2.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7228   -2.8918    1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0109   -3.2874    0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7041   -3.2595   -0.5993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3211   -3.2275   -2.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8404   -1.1597   -2.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9177   -2.5056   -2.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241   -0.1696   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568    0.4635   -2.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8392   -0.8178   -2.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9757   -2.9598   -1.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1923    1.9210    2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0814    1.4845    0.5014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8581    2.7595   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380    2.0651   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1193   -1.9330    3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1120   -4.2516    0.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6919   -3.7469    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9084    2.7757    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2967   -0.5140   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7471    2.3324   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4408    0.7124   -1.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3736    3.0631   -2.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0706    0.5001    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6106    4.7239   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3091    2.1682    2.7538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0810    4.2814    1.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 22  1  0  0  0  0
  5 24  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 56  1  0  0  0  0
  7 19  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 39  1  0  0  0  0
  9 11  1  0  0  0  0
  9 40  1  0  0  0  0
  9 41  1  0  0  0  0
 10 12  1  0  0  0  0
 10 42  1  0  0  0  0
 10 43  1  0  0  0  0
 11 44  1  0  0  0  0
 11 45  1  0  0  0  0
 12 46  1  0  0  0  0
 12 47  1  0  0  0  0
 13 14  1  0  0  0  0
 13 48  1  0  0  0  0
 13 49  1  0  0  0  0
 14 15  1  0  0  0  0
 14 50  1  0  0  0  0
 14 51  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 52  1  0  0  0  0
 16 19  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 55  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 30  2  0  0  0  0
 24 29  1  0  0  0  0
 25 31  2  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 27 28  2  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 30 63  1  0  0  0  0
 31 33  1  0  0  0  0
 31 64  1  0  0  0  0
 32 33  2  0  0  0  0
 32 65  1  0  0  0  0
 33 66  1  0  0  0  0
 34 36  1  0  0  0  0
 34 67  1  0  0  0  0
 35 37  2  0  0  0  0
 35 68  1  0  0  0  0
 36 38  2  0  0  0  0
 36 69  1  0  0  0  0
 37 38  1  0  0  0  0
 37 70  1  0  0  0  0
 38 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67636206

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
49
1 -0.19
11 0.27
12 0.27
13 0.27
15 0.14
16 0.59
17 0.3
18 -0.14
19 0.1
2 -0.57
20 0.19
21 -0.15
22 0.3
23 -0.15
24 0.54
25 0.23
26 -0.15
27 -0.15
28 -0.15
29 0.09
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
37 -0.15
38 -0.15
4 -0.81
5 -0.66
55 0.15
56 0.27
6 0.03
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.57
70 0.15
71 0.15
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 cation
1 6 donor
3 6 7 19 cation
5 6 7 19 23 25 rings
6 18 20 21 26 27 28 rings
6 23 25 30 31 32 33 rings
6 29 34 35 36 37 38 rings
6 4 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <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>
7

> <PUBCHEM_CONFORMER_ID>
04080BEE00000001

> <PUBCHEM_MMFF94_ENERGY>
86.4168

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.855

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 16733539541433644734
11578080 2 18410292467848365691
11578821 258 18268709593007630872
14150022 121 18260833748045860291
14359421 15 10952044533736587997
14856354 85 17168704258376523662
14931854 50 16056874715201330586
15064981 113 15123793972552797420
18603816 31 12685100310776776305
19303781 99 8934701289617957129
2026 5 9727642708913835012
20609170 17 14329987397100367085
21033648 29 18269541871188936218
21792938 169 11243411897849795766
21792965 68 18131074840191000640
3711267 37 18334859437611658084
3986486 107 18060700598824508820
44802255 64 17846778529265020047
44880568 143 18268993253942418308
4938544 92 18408044035024854371
6691757 9 17313103077375793203
6703917 75 17895761832850033546
9896288 288 18261395615151344411

> <PUBCHEM_SHAPE_MULTIPOLES>
743.09
29.75
4.05
2.01
56.82
0.24
0.16
32.37
0.69
-10.14
1.06
-1.58
-0.58
0.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1608.21

> <PUBCHEM_SHAPE_VOLUME>
408.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$