69608224
  -OEChem-04252409373D

 68 71  0     1  0  0  0  0  0999 V2000
    4.3808    1.8030   -1.5893 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6254   -2.3417   -2.7131 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7465   -2.9648   -1.2202 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6454   -3.0084   -2.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    0.3718    0.9891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5472   -2.9489   -3.4597 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0728    2.7043    0.7586 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    4.8701   -0.1255 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5111    6.0670   -1.1956 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8352   -3.7669    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5552   -2.9914   -0.0400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5333   -3.0760    1.5619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623   -5.1833    0.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611   -3.9272    2.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9727   -1.5675    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0864   -0.5135    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2449   -1.3128    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4720    0.7952    0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6306   -0.0041    1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4249   -2.9770   -2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7442    1.0499    0.8580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5651    1.8754    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    2.7838   -0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    3.8653   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5714    3.8507    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2009    2.1167    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331    0.9502    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0055   -1.0397    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0660    2.2314   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6021    1.4190    1.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2613   -1.5850    0.5738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    5.0109   -0.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3321    1.6482   -0.2283 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8681    0.8356    1.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3621   -1.7118   -0.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3276   -1.9661    1.3885 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5291   -2.2193   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946   -2.4739    0.8176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2428    5.9312   -0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5956   -2.6003   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674   -3.5660   -0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8531   -2.9172    0.7181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0010   -3.6841    2.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7293   -2.1054    2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -5.7758    1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3502   -5.7256    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7498   -5.1446   -0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7112   -4.3950    2.0537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2967   -4.5586    3.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9817   -2.9640    2.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0896   -0.7024   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9467   -2.1235    0.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6213    0.1942    1.4784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0598    2.0645    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8747   -2.9528   -4.4198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5440   -2.9230   -3.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7159    2.3418    1.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1381   -1.5342    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -1.2494    2.2640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7568    2.7616   -1.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9389    1.3248    2.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1686    0.3041    2.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3344    5.1277   -1.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373   -1.4198   -1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637   -1.8715    2.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3251   -2.7703    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    6.7644   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5041   -2.9955   -1.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 37  1  0  0  0  0
  3 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 20  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 20  1  0  0  0  0
  6 55  1  0  0  0  0
  6 56  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 57  1  0  0  0  0
  8 25  2  0  0  0  0
  8 39  1  0  0  0  0
  9 32  1  0  0  0  0
  9 39  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 14 50  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 51  1  0  0  0  0
 17 19  1  0  0  0  0
 17 52  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 19 53  1  0  0  0  0
 21 54  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 31  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 29 33  1  0  0  0  0
 29 60  1  0  0  0  0
 30 34  2  0  0  0  0
 30 61  1  0  0  0  0
 31 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 63  1  0  0  0  0
 34 62  1  0  0  0  0
 35 37  1  0  0  0  0
 35 64  1  0  0  0  0
 36 38  2  0  0  0  0
 36 65  1  0  0  0  0
 37 40  2  0  0  0  0
 38 40  1  0  0  0  0
 38 66  1  0  0  0  0
 39 67  1  0  0  0  0
 40 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69608224

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
142
198
143
22
232
240
132
156
255
192
189
212
86
126
127
194
130
202
261
70
91
188
23
209
129
254
164
124
182
80
249
131
160
120
27
144
226
48
125
186
121
169
141
190
151
136
241
195
222
85
68
220
37
98
260
193
251
114
170
81
111
175
77
106
55
107
204
183
90
10
148
264
108
191
180
233
73
146
237
135
5
110
119
184
39
42
205
18
140
165
99
113
83
176
152
46
238
82
76
218
66
61
3
158
128
259
223
211
150
105
4
263
26
245
118
257
206
267
153
236
97
93
58
200
246
79
115
89
20
159
9
221
147
45
41
171
244
217
185
145
269
50
103
173
109
35
64
122
256
137
149
228
63
208
229
214
138
65
44
57
101
24
163
230
234
75
157
179
19
266
14
197
247
54
8
207
252
56
112
215
13
248
268
95
7
242
30
139
34
154
265
235
52
59
168
104
74
60
181
123
31
36
49
94
6
117
262
239
40
72
12
177
196
53
25
84
174
116
219
162
155
47
87
172
227
21
2
78
51
96
32
88
224
225
203
15
167
102
17
11
243
33
178
250
28
216
187
62
69
16
71
134
92
38
67
201
258
166
100
199
29
43
213
161
231
253
210
133

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
52
1 -0.18
11 0.42
15 -0.14
16 -0.15
17 -0.15
18 0.07
19 -0.15
2 -0.19
20 0.78
21 -0.15
22 -0.07
23 -0.07
24 0.07
25 0.41
26 0.1
27 0.08
28 0.42
29 -0.15
3 -0.43
30 -0.15
31 -0.14
32 0.16
33 0.18
34 -0.15
35 -0.15
36 -0.15
37 0.19
38 -0.15
39 0.47
4 -0.57
40 -0.15
5 -0.36
51 0.15
52 0.15
53 0.15
54 0.15
55 0.37
56 0.37
57 0.4
6 -0.8
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
7 -0.6
8 -0.62
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 7 8 25 cation
3 8 9 39 cation
4 10 12 13 14 hydrophobe
6 15 16 17 18 19 21 rings
6 26 27 29 30 33 34 rings
6 31 35 36 37 38 40 rings
6 8 9 24 25 32 39 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0426232000000001

> <PUBCHEM_MMFF94_ENERGY>
124.4704

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.957

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17840013376416724063
11387372 6 18408605877198583571
117089 54 18337958998869635843
12633046 712 18043811111741146303
13553643 44 17488470668306720038
1361 4 18410296943409515816
13690498 29 18262519187137796480
13782708 43 18201995509172841920
13947930 73 17988922254358393628
14117953 113 18337100186748296397
14178184 131 18201149979866519414
16989713 51 18338795603233644044
19301676 85 18264199383240442939
20505436 4 16955634026871548712
4017518 198 18056472856283246757
42767 24 18343577439606963894
44880168 125 18201714063991434977
6201460 15 17983288515654951671

> <PUBCHEM_SHAPE_MULTIPOLES>
780.25
22.4
8.86
2.19
42.16
8.46
-1.46
-30.61
-2.2
-8.9
-2.19
-0.55
-2.4
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1673.522

> <PUBCHEM_SHAPE_VOLUME>
430.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$