70140509
  -OEChem-04182421573D

 71 74  0     1  0  0  0  0  0999 V2000
   -5.0633    4.0699    0.5871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.1899    2.7102    2.1403 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1308    2.1943   -0.1387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -3.4987    0.4544 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7900    1.2644    1.1723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -3.2579   -1.9308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -1.3676    2.3857 N   0  0  2  0  0  0  0  0  0  0  0  0
    3.5337    1.2918    2.9819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063   -0.5024   -3.7452 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6196   -0.7722   -0.2586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3636    0.0441   -2.4502 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046   -0.7349    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4729    0.7908    1.6098 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6377   -0.8759    3.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5127    0.6490    3.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -2.8237    2.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3612   -3.4753    2.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6131    1.4264    0.8794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2482   -3.0872    1.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207    2.8647   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4438    3.6861   -2.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1146   -2.7575   -0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4919    4.3485   -2.9175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5039    4.7401   -1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1131   -2.1168   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8236   -2.6386   -1.7764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -1.3555   -1.5151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9222   -1.2279   -2.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3039   -1.8797   -2.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498   -0.6902   -1.4456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6004    0.0941   -3.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5234    0.1147    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891   -3.0849   -3.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    1.4911    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5803   -0.3811    1.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2629    2.3719    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4782    0.4996    1.7138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3197    1.8761    1.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5004   -1.0593    0.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041   -1.0507    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5227    1.0937    1.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813   -1.1774    4.2426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231   -1.2877    4.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5129    0.9573    3.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6277    0.9924    4.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4872   -3.1803    3.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -3.1598    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3855    2.3008    2.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019   -4.5629    2.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0684   -3.2380    3.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0753   -2.0061    1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714   -3.6086    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7822    2.1150   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7164    3.5175   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8344    3.0104   -2.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1450    3.5972   -3.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0148    4.9115   -3.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1193    5.0417   -2.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0294    5.3242   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7060    4.2752   -0.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0454    5.4342   -0.7851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6869   -2.2250    0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8198   -1.7568   -3.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6864   -1.7199    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9848    0.6772   -4.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6288   -3.6446   -3.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9551   -2.0368   -3.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -3.5147   -4.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5359    1.8886   -0.3946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -1.4513    1.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3010    0.1139    2.3086 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 38  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 22  1  0  0  0  0
  5 18  2  0  0  0  0
  6 26  1  0  0  0  0
  6 33  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 48  1  0  0  0  0
  9 28  1  0  0  0  0
  9 31  2  0  0  0  0
 10 30  1  0  0  0  0
 10 32  1  0  0  0  0
 10 64  1  0  0  0  0
 11 30  2  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 18  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 55  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 24 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 25 27  2  0  0  0  0
 25 62  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 29 63  1  0  0  0  0
 31 65  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
 34 36  1  0  0  0  0
 34 69  1  0  0  0  0
 35 37  2  0  0  0  0
 35 70  1  0  0  0  0
 36 38  2  0  0  0  0
 37 38  1  0  0  0  0
 37 71  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70140509

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.18
10 -0.6
11 -0.62
12 0.27
13 0.33
14 0.27
15 0.27
16 0.27
18 0.66
19 0.28
2 -0.19
20 0.28
22 0.08
25 -0.15
26 0.08
28 0.31
29 -0.15
3 -0.43
30 0.41
31 0.47
32 0.1
33 0.28
34 -0.15
35 -0.15
36 0.18
37 -0.15
38 0.19
4 -0.36
48 0.36
5 -0.57
6 -0.36
62 0.15
63 0.15
64 0.4
65 0.15
69 0.15
7 -0.81
70 0.15
71 0.15
8 -0.9
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
1 8 donor
3 10 11 30 cation
3 21 23 24 hydrophobe
3 9 11 31 cation
6 22 25 26 27 28 29 rings
6 32 34 35 36 37 38 rings
6 7 8 12 13 14 15 rings
6 9 11 27 28 30 31 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>
3

> <PUBCHEM_CONFORMER_ID>
042E425D00000016

> <PUBCHEM_MMFF94_ENERGY>
115.7451

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.225

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 16955639928503558286
10842051 180 17899404574907497395
11227150 75 10840003791838292076
13617811 41 16267091546603233919
15119646 57 17903924705615726212
16067690 210 18054509385407091500
19309040 13 18119256305837049812
21458453 9 16371295548500030832
21703447 108 14563113372524443415
21772528 278 17897740987601737700
21796203 349 17604409831517520176
22122407 14 17902757835682972501
23398203 216 17606959770364285908
3882209 13 13398371040282476844
437795 139 8214141837654582329
4394409 98 15267342925188755198
4756261 7 17316495190927094795
50150288 127 17325521150182655836
636783 229 18186810154709777953
6609424 69 17763738793665581852

> <PUBCHEM_SHAPE_MULTIPOLES>
728.24
14.73
6.03
4.91
15.1
4.25
0.93
19.94
-8.03
-7.35
1.42
-2.67
-1.94
-5.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1535.36

> <PUBCHEM_SHAPE_VOLUME>
410.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$