70551563
  -OEChem-04182412073D

 44 45  0     0  0  0  0  0  0999 V2000
    3.3033    3.1253   -1.8412 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -1.9578    1.3545 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6812   -1.7186   -0.7822 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7092   -0.4215    0.6195 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1559    2.6105    0.2119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -2.2287   -0.8021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2486   -0.5634   -0.1039 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.6709    1.0563   -1.5242 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2355    3.4342    1.0107 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8009    1.7682    2.4714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7204   -4.2222   -0.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1393   -4.7817    0.7229 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122    0.4775   -0.7134 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.5373    0.6181   -1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7029   -0.3954   -2.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177    1.0239   -0.4751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2692    1.1513   -1.0278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    2.0902   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4299    1.9624    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2039   -1.7790   -1.9630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    2.4957    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282    1.7345    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5508    2.4132    1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3632   -0.0586    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2875    1.8645   -0.6639 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    0.7076    1.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3551    0.9681   -0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -0.1888    1.2244 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043   -1.0173    0.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5513   -3.4454   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4160   -3.8022    0.8236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -2.9212    2.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1485   -0.0519   -3.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7450   -0.4676   -2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591    0.8396   -1.6592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3756   -2.4811   -2.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1297   -1.7504   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0088    3.2276    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4240    0.5976    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1843    1.0644   -1.3151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -0.9802    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7259   -1.9302    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -3.3618    2.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2845   -2.8433    2.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  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 18  1  0  0  0  0
  5 22  1  0  0  0  0
  6 20  1  0  0  0  0
  6 30  1  0  0  0  0
  7 13  1  0  0  0  0
  8 13  2  0  0  0  0
  9 23  1  0  0  0  0
 10 23  2  0  0  0  0
 11 30  2  0  0  0  0
 12 31  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 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
 31 32  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  0  0  0  0
 32 44  1  0  0  0  0
M  CHG  3   7  -1   9  -1  13   1
M  END
> <PUBCHEM_COMPOUND_CID>
70551563

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.18
10 -0.9
11 -0.57
12 -0.57
13 0.91
14 -0.14
15 0.14
16 0.13
17 -0.15
18 0.08
19 -0.18
2 -0.34
20 0.28
21 -0.15
22 0.08
23 0.98
24 -0.14
25 0.18
26 -0.15
27 -0.15
28 -0.15
29 1.16
3 -0.34
30 0.72
31 0.51
32 0.06
35 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
5 -0.17
6 -0.43
7 -0.52
8 -0.52
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 5 acceptor
1 7 acceptor
1 7 anion
1 8 acceptor
1 9 acceptor
3 9 10 23 anion
6 14 16 17 18 19 21 rings
6 22 24 25 26 27 28 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0434880B00000001

> <PUBCHEM_MMFF94_ENERGY>
87.9683

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.972

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 18198340646042545471
11135609 12 18116702109970577352
12156800 1 17318501644607431195
12788726 201 18200878512453394989
13135754 10 18336280031776462771
13631057 29 17904489849991441580
13726171 33 17770251484995889492
1813 80 18262522464783354204
20764821 26 18336835195455511498
20775530 9 18045205288322268950
21049683 271 9870590194223762801
3383291 50 18343291591926252159
3633792 109 18267846338259943749
3737641 26 17830744505794631786
4058900 60 17972027055775479829
445580 42 18412538834253542898
463206 1 18408882906989176776
469060 322 14852166311758299563
484985 159 18335978744247536403
5486654 36 18410011070127486968
5912855 24 18193852650099985032

> <PUBCHEM_SHAPE_MULTIPOLES>
586.66
11.18
5.28
1.91
14.94
5.05
0.15
1.89
-2.05
-5.25
-1.02
-1.25
-0.1
-1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
1250.185

> <PUBCHEM_SHAPE_VOLUME>
327.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$