9797159
  -OEChem-05042423413D

 55 54  0     1  0  0  0  0  0999 V2000
   -0.1926   -1.0618    1.7470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5985    0.8374   -0.6371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0570    1.6195   -2.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3637   -2.1070   -0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6139   -2.4614    0.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0645   -2.0354    0.7115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8576   -2.4936   -0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -1.6732   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0991   -2.8772    0.6070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -2.3900   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1470    2.1579   -0.1311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4621   -2.0353   -1.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729    2.4335    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5269    1.6249    0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    2.9641    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7075   -1.9880   -0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6177    2.9450    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    2.4149    0.9367 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2610    0.3653   -0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5152   -0.9214   -0.1646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3640    1.9622   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5214    1.3467   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    1.3732   -0.9627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5367   -1.1324   -0.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403   -2.8386   -0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7571   -1.7286    1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4716   -3.4393    1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0923   -3.0045    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -1.5160   -0.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7138   -3.2179   -0.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735   -0.7173   -0.6357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2918   -2.1561    1.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9744   -2.8970   -0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9882   -3.8693    1.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -3.3479    0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2601    3.0801   -0.7164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    1.4367   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2585   -1.1145   -1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5935   -2.8164   -1.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7613    3.1740    1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    1.5177    1.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -1.0754    2.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4206    0.6825    0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0422    2.3491    0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0533    3.9038    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9750   -2.8852    0.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1883    3.1733    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    3.8849   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2908    1.4839    1.5019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2376    0.8027   -1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7729    0.2241   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3937   -0.9796    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    1.7353   -1.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9923    1.5861    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1531    0.6734   -1.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 42  1  0  0  0  0
  2 23  1  0  0  0  0
  2 55  1  0  0  0  0
  3 23  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  2  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 16  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 23  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 18  2  0  0  0  0
 15 45  1  0  0  0  0
 16 20  2  0  0  0  0
 16 46  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 21 22  2  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9797159

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.68
10 -0.29
12 0.28
13 0.14
14 0.06
15 -0.29
16 -0.29
17 0.28
18 -0.29
19 0.28
2 -0.65
20 -0.29
21 -0.29
22 -0.29
23 0.66
3 -0.57
31 0.15
35 0.15
42 0.4
45 0.15
46 0.15
49 0.15
52 0.15
53 0.15
54 0.15
55 0.5
6 0.42
8 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
3 2 3 23 anion
4 11 13 14 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00957E2700000001

> <PUBCHEM_MMFF94_ENERGY>
9.6286

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
108634 29 18269846315819570366
12838863 1 18194670489725925866
13402501 40 18267024040889777345
14251757 17 18410291415047932801
14251764 38 18409454699768765660
14931854 50 18340209562291545684
19930381 70 17548132694127074586
21279426 13 18410291432148550957
23559900 14 18341327890250659984
23566358 2 18411982494249359379
3014063 31 18341055228324378480
463206 1 18341334383866521992
508706 21 18114460154005721239
5283173 99 18334293154140544127
59755656 215 18337106895159833919

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
12.36
4.85
1.2
0.1
0.46
-0.17
-2.79
-3.79
-1.57
0.75
-0.8
0.31
1.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
858.965

> <PUBCHEM_SHAPE_VOLUME>
280.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$