70579864
  -OEChem-04262401163D

 45 46  0     0  0  0  0  0  0999 V2000
    1.6039   -2.2986   -3.0871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8486   -0.7648    2.1467 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8188   -1.5519    0.3671 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9357    0.4287    0.3312 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2229   -3.0735   -0.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317    1.6553   -0.1999 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9948    2.7665    0.0208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132    1.7025   -0.5036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9580   -0.0536    1.9855 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.7968   -0.3028   -0.0278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8693   -0.4547    0.8014 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.2650    5.0478   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    5.4988   -0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6085   -0.3806   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0663    3.5441   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3543   -2.4276   -0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3636    3.0593   -0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -1.1051    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4484   -1.0420   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733    7.0073   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9936   -2.5254   -0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4203   -3.1519    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803   -2.4907    0.5145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6727    1.0944   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4297   -1.4296    0.3585 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9284   -2.1262   -1.4016 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2769   -2.3767    0.9113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1464   -1.5782   -0.9993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4950   -1.8290    1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7309   -0.8418    0.7890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0711    5.3540   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3828    5.5255    0.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0484    5.1771    0.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617    5.0075   -0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9614    3.5336    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7282    3.3565   -1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6301   -0.4850   -1.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    7.3554   -1.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609    7.5275    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9185    7.2882   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3525   -4.2314    0.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4029   -3.0690    0.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5647   -2.6922    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.2645   -1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6969   -1.7236    2.3760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 15  2  0  0  0  0
  8 24  2  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 20  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
M  CHG  2   9  -1  11   1
M  END
> <PUBCHEM_COMPOUND_CID>
70579864

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.52
11 0.91
12 0.06
14 0.09
15 0.45
16 0.08
17 0.34
18 0.13
19 -0.15
2 -0.34
21 0.08
22 -0.15
23 -0.15
24 0.63
25 -0.14
26 0.18
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 1.16
37 0.15
4 -0.34
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.17
6 -0.43
7 -0.57
8 -0.57
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 20 hydrophobe
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
1 9 anion
6 14 16 18 19 22 23 rings
6 21 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0434F69800000001

> <PUBCHEM_MMFF94_ENERGY>
78.1938

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 17976814295169860315
10256941 240 17323485538339332452
10305334 12 17766286757371035844
10498660 4 18194403290729773311
10670039 82 18264500486085444910
10675989 125 16964897339631821101
12156800 1 11555099199302036799
12596602 18 17313108519057068178
12788726 201 18117017518951143486
13402501 40 18270956847610708626
13965767 371 17030505240967282343
14363568 33 18263934395772626913
15927050 60 17618791691830228886
15961568 22 18413110554672497294
16120349 306 17475517656093960097
17627616 140 17759798539276134500
20642791 268 18057909986710042435
21796203 349 17974890320950064416
24771293 8 18201439143482977721
469060 322 18267600034701127395

> <PUBCHEM_SHAPE_MULTIPOLES>
557.24
9.55
8.03
1.51
1.78
19.84
0.59
-3.7
-4.3
-7.78
1.49
-0.99
-1.55
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1176.142

> <PUBCHEM_SHAPE_VOLUME>
313.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$