62276
  -OEChem-10191916283D

 46 47  0     1  0  0  0  0  0999 V2000
    2.3891    2.2179    2.9845 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0387   -0.6262   -2.0476 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1976    0.0843   -0.3575 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8301   -1.5881   -0.1086 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8726   -1.1674   -0.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7596    3.1885    0.6407 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1631   -4.6509    0.3373 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5975   -0.5293    1.3031 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2000   -2.8696   -0.1991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6444    1.1801   -1.8399 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.3468    1.8358    0.1340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4305    1.6653   -0.7042 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.2373    1.1252    0.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1819   -2.5354    0.1352 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5063    2.8097    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018    2.0347   -0.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    1.5127    0.5891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3708    3.7192   -0.2959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616   -0.2636    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    2.3179    0.3331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6685    3.3317   -0.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8551    0.5676   -0.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1758   -2.9689   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    1.7974    1.3273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9953    1.9635   -1.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008   -3.3407    0.0559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6515    0.9221    0.9883 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    1.0884   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9577   -0.3687   -0.7085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0290   -5.5237    0.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4849   -6.9293    0.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5876   -2.6893    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2842    0.8001    1.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    4.7306   -0.5130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    4.0517   -1.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0841   -2.3584   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618   -4.0188   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -2.8451   -1.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3664    2.3679   -1.7894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3002    0.5124    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1716    0.8258   -2.3844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993   -5.1867    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4334   -5.5073   -0.6682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592   -7.6246    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2277   -7.2734   -0.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9658   -6.9584    1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8 19  2  0  0  0  0
  9 26  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 26  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 35  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 39  1  0  0  0  0
 27 40  1  0  0  0  0
 28 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
 31 44  1  0  0  0  0
 31 45  1  0  0  0  0
 31 46  1  0  0  0  0
M  CHG  2  10  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
62276

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.18
10 -0.52
11 -0.52
12 0.91
13 0.09
14 0.34
15 0.08
16 0.13
17 -0.15
18 -0.15
19 0.63
2 -0.34
20 0.08
21 -0.15
22 -0.14
24 0.18
25 -0.15
26 0.66
27 -0.15
28 -0.15
29 1.16
3 -0.34
30 0.28
33 0.15
34 0.15
35 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
5 -0.43
6 -0.17
7 -0.43
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 10 anion
1 11 acceptor
1 6 acceptor
1 8 acceptor
1 9 acceptor
6 13 15 16 17 18 21 rings
6 20 22 24 25 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000F34400000001

> <PUBCHEM_MMFF94_ENERGY>
82.207

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10940486 97 18188217610516727940
11014199 57 17832990829435233578
11285246 1 17907823492243065311
11513181 2 17479729421294409174
12156800 1 15547625970542841893
12422481 6 18053968396317423491
12553582 1 17831863821331883145
13402501 40 18343025471261880724
13785724 45 17473564902000452275
14251757 5 18265351636781166998
14659021 117 18265606762075448824
14725015 67 18413102883523751015
15320294 125 17969204669730919298
15439362 3 17038375493881744500
15840311 113 12758261664545100629
15927050 60 18268709416717643365
16719943 64 18409449142329244502
17627616 140 17976825285384782318
17974551 9 17058673934407254577
20775438 99 17406515553835942703
20775530 9 18126857224902515330
21133410 230 17828524377191432123
21781051 124 18186527622711689161
23559900 14 18340763827721516608
3027735 51 18197782098631296617
3298306 158 18267860584523467653
3383291 50 18410570725714840235
340366 18 18113902688404375397
373842 8 17543909010477756858
3882209 13 17477449446827570710
45266715 3 18125971997429559356
463206 1 18343297046407604517
474144 1 17824249411457669058
508706 21 18339923817742834878
5265222 85 18336840710093221876
5309563 4 16969424599785163959
57307002 29 18261403281482111190
613672 6 17547834704674180135

> <PUBCHEM_SHAPE_MULTIPOLES>
571.95
9.62
7.85
1.52
7.95
15.47
-0.56
-0.61
2.68
-7.8
-1.07
1.4
-0.72
2.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1209.617

> <PUBCHEM_SHAPE_VOLUME>
322.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$