70674164
  -OEChem-04262408403D

 58 57  0     1  0  0  0  0  0999 V2000
   -3.5424    3.0919    1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3270   -3.6870   -2.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5635    0.3365    1.7115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    0.7675    3.5463 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0759   -0.7102    2.4884 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047   -1.5221    1.7484 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.4968    1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    1.9914    0.7445 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2567    1.2095   -0.4451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4565   -2.8958    1.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1895   -2.7123   -1.1817 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5356   -3.4022    0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540    0.7193   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2847    2.5577    0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4151    0.2808    2.4325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9466   -0.4705    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092   -1.4659    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927   -2.0121   -1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4363    2.4105   -0.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6677    2.1724   -2.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861   -0.7075   -2.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8881    2.9926   -0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549   -2.4173   -0.3514 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7968    2.8959   -1.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7828    1.1882   -2.9221 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6818   -0.1144   -2.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -1.2114    3.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6522    0.2645    2.7617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -0.9425    0.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8666   -1.6291    2.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1276    0.0570    0.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991   -1.4635    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6694    1.3501    1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    1.8630   -1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5910    0.3837   -0.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7551   -3.5456    2.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162   -1.9879   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134   -4.4203    0.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4714    1.3811   -0.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9515    3.1310    1.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9895   -0.7443    0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061   -2.0382    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0038   -0.9763    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -2.6537   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7494    1.8400   -1.2817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6815    1.7338   -2.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    2.9240   -3.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498    2.7367    1.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200   -0.0902   -1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1682    3.5697    0.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -2.9619   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241   -3.1551   -0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1254   -1.8893   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418    3.4159   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7216    1.5626   -3.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393   -0.7595   -2.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -4.0746   -1.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2708    0.8225    2.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 48  1  0  0  0  0
  2 11  1  0  0  0  0
  2 57  1  0  0  0  0
  3 15  1  0  0  0  0
  3 58  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  2  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 16  2  0  0  0  0
 13 39  1  0  0  0  0
 14 19  2  0  0  0  0
 14 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 23  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 21  2  0  0  0  0
 18 44  1  0  0  0  0
 19 22  1  0  0  0  0
 19 45  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 26  1  0  0  0  0
 21 49  1  0  0  0  0
 22 24  2  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 26  2  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70674164

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
10 -0.29
11 0.56
12 -0.29
13 -0.29
14 -0.29
15 0.66
16 -0.29
17 0.14
18 -0.29
19 -0.15
2 -0.68
20 0.28
21 -0.15
22 -0.15
24 -0.29
25 -0.29
26 -0.15
3 -0.65
36 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
44 0.15
45 0.15
48 0.4
49 0.15
50 0.15
54 0.15
55 0.15
56 0.15
57 0.4
58 0.5
6 0.14
7 0.06
8 0.42
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
3 3 4 15 anion
4 5 6 7 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
6

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
043666F400000001

> <PUBCHEM_MMFF94_ENERGY>
21.3887

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.729

> <PUBCHEM_SHAPE_FINGERPRINT>
11112662 9 17844501449030983048
11244481 83 16843591670180703904
11578080 2 16340067322548372638
12156800 1 17841705507125827076
13642711 20 15383569391051476070
19026451 147 18117287956331525407
23559900 14 18197506121591864205
238 59 17824292399521421021
3052486 1 18408889529264420134
35225 105 17100873323983460495
469060 322 16590798661720062832
474144 1 17967813881461858281
9925002 15 17621571218792425083

> <PUBCHEM_SHAPE_MULTIPOLES>
511.59
7.45
4.73
3.41
7.64
0.3
0.72
-1.7
1.75
0.75
-1.39
-5.26
0.5
-1.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
983.877

> <PUBCHEM_SHAPE_VOLUME>
308.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$