59444383
  -OEChem-12282220003D

 52 52  0     0  0  0  0  0  0999 V2000
    0.0946    1.9062    1.6129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1525    1.0859   -3.0955 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801    1.9148    2.3143 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9769   -0.3562    2.2989 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    0.2923   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481    1.5075   -0.7372 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8047   -0.3634   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4063    2.1624   -0.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019    0.8012    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6468    1.4087    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    0.9986   -1.9089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    0.3909   -1.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309    0.9382   -0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431   -0.0674   -0.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7015   -1.8927   -0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5198    1.1601   -0.8975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806   -1.4291    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325    1.7497    1.2313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0714   -2.5520   -0.7549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6244    0.6977    1.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -2.1513   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841   -2.5698    0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8796   -2.3431    1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -3.2891   -0.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3657   -0.0077   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4181   -0.0568    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4500    2.8202   -1.6549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5348    2.8543    0.0608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2039   -0.0051   -2.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -0.2101   -1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5851    0.3469    0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418   -2.2652    0.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1425   -2.2016   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5136    0.5641   -1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2677   -2.0566    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2955   -1.3099    1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2832    2.6155    1.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6699    2.0913    1.6164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0696    1.1444    2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9676   -3.6407   -0.7978 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6455   -2.3004    0.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6431   -2.2299   -1.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3152   -2.3547   -1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    1.7472    2.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    0.6783   -3.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967   -3.2247    2.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -1.4630    2.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -2.1727    2.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0308   -2.7020   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1623   -3.4593   -1.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -4.2639    0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3657    1.8375    3.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 44  1  0  0  0  0
  2 11  1  0  0  0  0
  2 45  1  0  0  0  0
  3 20  1  0  0  0  0
  3 52  1  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 15  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59444383

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.53
10 0.08
11 0.08
12 -0.15
13 -0.28
14 0.14
16 -0.29
17 0.14
18 0.14
2 -0.53
20 0.63
21 -0.29
22 -0.28
23 0.14
24 0.14
29 0.15
3 -0.65
34 0.15
4 -0.57
43 0.15
44 0.45
45 0.45
5 -0.14
52 0.5
6 -0.14
7 0.14
8 0.28
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 donor
1 18 hydrophobe
1 19 hydrophobe
1 2 donor
1 3 acceptor
1 4 acceptor
3 22 23 24 hydrophobe
3 3 4 20 anion
4 13 14 17 21 hydrophobe
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
25

> <PUBCHEM_CONFORMER_ID>
038B0C9F00000002

> <PUBCHEM_MMFF94_ENERGY>
50.6249

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.808

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 13663608278671174783
12422481 6 18266200455880029235
12553582 1 17458061569057394469
12633257 1 17060349538857467103
13402501 40 18340492170612419687
14251740 79 18120105991659325594
15209289 33 18270122301321492447
20600515 1 16955321039802838296
23559900 14 18411699889596348236
2818148 4 17391959037586130995
445580 2 18201434753293451039
602551 16 18408602560950736704

> <PUBCHEM_SHAPE_MULTIPOLES>
470.43
8.49
3.34
2.19
0.56
2.5
-0.25
4.17
-0.45
-1.02
-0.23
1.49
-1
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.123

> <PUBCHEM_SHAPE_VOLUME>
273.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$