67195765
  -OEChem-05062405093D

 70 73  0     1  0  0  0  0  0999 V2000
   -5.7874    0.5392   -2.4247 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5733   -4.2164   -1.1399 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6830   -0.9269    2.9991 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7889   -1.1634    2.5122 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3133   -2.4575    1.5894 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2059   -1.7138    1.5160 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    2.5304    1.1677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1333    2.6209    1.1967 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229   -0.2335   -0.1292 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    1.5228   -0.3496 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    1.4905   -0.8262 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2059    0.6351   -0.1667 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3551   -0.3397   -0.4762 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027   -1.6612    0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3878   -1.6539   -0.0657 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    1.3546    1.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7191    0.1944   -0.3024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -0.7803   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256   -0.3648   -0.5920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1327    0.9934   -0.6456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2214    2.8624    0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1826    1.8887   -0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7689    2.3143    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3843   -1.3665   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2696    1.7470   -0.0924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2293    3.9098   -1.1232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    3.6500    1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9456    1.1075   -2.0454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862   -1.8490    0.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4233    0.8310    0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0683    1.6486   -1.2318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -1.8468   -1.9826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3754   -0.1838    0.8495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2851   -2.8119    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0205    0.6341   -1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0384   -1.3579    1.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -2.8099   -2.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1741   -0.2821   -0.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134   -3.2925   -1.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386   -1.1630    1.9623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1268    1.3632   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404   -0.4531   -1.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3184    0.0048   -0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3814   -2.5200   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1473   -2.1385   -1.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8802   -2.1666    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4453    1.6645    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1106    0.7364    2.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -2.5609    1.8567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9496   -1.8441   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7582    2.9733    2.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    2.9620   -0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293    4.5358   -1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    3.5414   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3684    4.5835   -1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586    3.0609    2.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6241    4.0024    1.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9444    4.5338    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6941    0.3503   -1.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2402    0.7137   -2.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4073    1.9496   -2.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891    0.8893    1.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9935    2.3397   -2.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776   -1.4969   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -3.2012    1.1298 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -1.5722    2.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1453   -0.2825    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5818   -1.8458    2.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9182   -1.0693   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1968   -3.1865   -3.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  4 40  1  0  0  0  0
  5 40  1  0  0  0  0
  6 14  1  0  0  0  0
  6 49  1  0  0  0  0
  7 16  1  0  0  0  0
  7 51  1  0  0  0  0
  8 23  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 17  1  0  0  0  0
 10 17  2  0  0  0  0
 10 22  1  0  0  0  0
 11 20  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 50  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 52  1  0  0  0  0
 24 29  2  0  0  0  0
 24 32  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 27 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
 28 61  1  0  0  0  0
 29 34  1  0  0  0  0
 29 36  1  0  0  0  0
 30 33  1  0  0  0  0
 30 62  1  0  0  0  0
 31 35  2  0  0  0  0
 31 63  1  0  0  0  0
 32 37  2  0  0  0  0
 32 64  1  0  0  0  0
 33 38  2  0  0  0  0
 33 40  1  0  0  0  0
 34 39  2  0  0  0  0
 34 65  1  0  0  0  0
 35 38  1  0  0  0  0
 36 66  1  0  0  0  0
 36 67  1  0  0  0  0
 36 68  1  0  0  0  0
 37 39  1  0  0  0  0
 37 70  1  0  0  0  0
 38 69  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67195765

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
45
1 -0.19
10 -0.62
11 -0.48
12 0.37
14 0.28
15 0.37
16 0.28
17 0.41
18 -0.15
2 -0.19
20 0.12
21 0.2
22 0.16
23 0.57
25 -0.14
28 0.3
29 -0.14
3 -0.34
30 -0.15
31 -0.15
32 -0.15
33 -0.14
34 -0.15
35 0.19
36 0.14
37 -0.15
38 -0.15
39 0.19
4 -0.34
40 1.16
49 0.4
5 -0.34
50 0.15
51 0.4
52 0.15
6 -0.68
62 0.15
63 0.15
64 0.15
65 0.15
69 0.15
7 -0.68
70 0.15
8 -0.57
9 -0.84

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
3 21 26 27 hydrophobe
3 9 10 17 cation
5 9 12 13 14 15 rings
6 10 17 18 19 20 22 rings
6 24 29 32 34 37 39 rings
6 25 30 31 33 35 38 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0401537500000001

> <PUBCHEM_MMFF94_ENERGY>
155.9637

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.821

> <PUBCHEM_SHAPE_FINGERPRINT>
10119406 146 18270970016861965558
11007060 377 18059845182133984692
11488393 25 17557433084692135798
11513181 2 17985547754183052535
11578080 2 17344894438164003762
12128747 34 18187090507898041114
12156800 1 17548651561005447659
12422481 6 18341343257231616586
131258 38 17176318534769279155
13726171 33 12175358967592484403
13782708 43 18340208475980933998
13811026 1 18334014986784380579
14068700 675 17202191027666990919
14725015 67 18261401087518655163
15183329 4 18131067126429789326
15361156 5 18335708308174936030
23559900 14 18187079581127031101
23569914 152 8499054961498195840
23569943 247 17057533518265949278
3383291 50 18342731876478720230
3504750 166 18200305649769202782
392239 28 18341906198721652089
4258327 124 17968668206935907676
4403749 210 18338229376178283116
57527295 17 18194938788217759269
57527358 35 16444210757977093733
6009941 240 17313101934339323251
70251023 43 17474941503622554551
9896288 288 17985835834682326673

> <PUBCHEM_SHAPE_MULTIPOLES>
754.26
15.61
4.24
2.03
25.15
0.03
0.5
-0.73
4.25
-3.15
-0.4
-2.89
-0.72
1.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1638.831

> <PUBCHEM_SHAPE_VOLUME>
415.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$