70572321
  -OEChem-04252410023D

 44 46  0     0  0  0  0  0  0999 V2000
    1.3554    2.4610   -3.0369 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6817    0.9567    2.1540 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -0.1754    0.3044 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6029    1.8523    0.3999 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5150    3.0559   -0.7477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.7307   -0.2587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7143   -1.9270   -0.5715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9151   -0.0638   -0.0411 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.0590   -0.3148    1.9646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9968    0.1220    0.7915 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.7376    0.2092   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6067    2.3336   -0.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8442    0.8538    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6190    0.9491   -0.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7315    2.5688   -0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7133    2.9781    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8320    2.2382    0.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    1.5885    0.3839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2873   -3.1437   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1647   -3.4973   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -1.2363   -0.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6880    2.2538   -1.3569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    2.3937    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9351    1.7638   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.9033    1.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    1.0666    0.7991 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9894   -3.5025   -1.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894   -3.8209    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3391   -3.8314   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392   -4.1498    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -4.1548   -0.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7687    0.4563   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7091    4.0562    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6867    2.7547    0.9910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592   -3.4393   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8794   -3.6735    0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925    2.6439    1.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6852    1.5165   -1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    1.7762    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5926   -3.2496   -2.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0574   -3.8182    1.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -3.8344   -2.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4482   -4.4009    2.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -4.4100    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7 21  2  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 24  2  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 27 29  1  0  0  0  0
 27 40  1  0  0  0  0
 28 30  2  0  0  0  0
 28 41  1  0  0  0  0
 29 31  2  0  0  0  0
 29 42  1  0  0  0  0
 30 31  1  0  0  0  0
 30 43  1  0  0  0  0
 31 44  1  0  0  0  0
M  CHG  2   8  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
70572321

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 0.91
11 0.09
12 0.08
13 0.13
14 -0.15
15 0.08
16 -0.15
17 -0.15
18 -0.14
19 0.42
2 -0.34
20 -0.14
21 0.63
22 0.18
23 -0.15
24 -0.15
25 -0.15
26 1.16
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
32 0.15
33 0.15
34 0.15
37 0.15
38 0.15
39 0.15
4 -0.34
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.17
6 -0.43
7 -0.57
8 -0.52
9 -0.52

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 7 acceptor
1 8 acceptor
1 8 anion
1 9 acceptor
6 11 12 13 14 16 17 rings
6 15 18 22 23 24 25 rings
6 20 27 28 29 30 31 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0434D92100000001

> <PUBCHEM_MMFF94_ENERGY>
94.7422

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.681

> <PUBCHEM_SHAPE_FINGERPRINT>
11513181 2 18059565854667874838
12156800 1 11499653039699806383
12422481 6 18121473805846743898
12633257 1 17987806344356018929
12788726 201 17473273552645514910
13122387 1 18410846668931948398
13140716 1 18195812001574904873
14020679 6 17630872988717045584
14028597 1 17632312150663541121
15444296 8 16153695510109422519
16120349 306 18340758351204808082
17852330 134 18193253258625184717
20028762 73 18198622331752150735
20764821 26 18192728949000088182
21344244 246 18339343229239574055
3027735 51 18268125691653873437
3298306 158 18412826875945007807
338550 245 18335988656931179148
5265222 85 18337964501429649652
532947 4 18339637816260601085
57091435 65 18337108947700839162
6287921 2 18269829831028446698
6433294 58 18123748652301697870
9543594 6 18339644417535924054

> <PUBCHEM_SHAPE_MULTIPOLES>
583.69
9.52
6.54
1.67
4.43
6.51
-0.57
-1.96
4
-5.43
-0.96
-1.11
-0.77
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1265.563

> <PUBCHEM_SHAPE_VOLUME>
320.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$