21158464
  -OEChem-04252401303D

 58 57  0     1  0  0  0  0  0999 V2000
    3.9301   -2.4120    0.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012   -0.2700   -0.0244 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    3.7849    1.6047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9571    2.0120    0.4067 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.5541    0.3169   -1.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7376   -1.6117   -0.7100 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2378   -0.1782   -0.4448 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2599   -1.7236   -1.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5167   -3.2851    0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -2.7103    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0379   -3.2524    0.4771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8059   -3.1427   -1.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8692   -2.7080    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8311   -3.7847   -0.6240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.5563    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    2.5632    1.3820 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8552    1.7365    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251    2.9653    1.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7389   -2.1060    1.8953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9915    2.0124   -1.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    3.7056   -0.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    2.2018   -0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1910    3.2828   -1.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    0.9342   -0.8830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7419    1.1125   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3606   -2.0642   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2274    0.3781   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1039   -1.1900   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392   -1.2160   -0.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8248   -4.3156   -0.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682   -2.7039   -0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2596   -3.3001    2.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0741   -1.6859    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2407   -2.2360    0.7679 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1172   -3.8782    1.3647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3302   -3.7043   -2.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2011   -3.7335    0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0068   -2.1389   -0.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6487   -4.8222   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    0.1007    1.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0269    2.0457    2.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9550    2.1749   -0.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    2.0751    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417    3.6421    1.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4514   -1.0695    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7898   -2.1127    1.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6516   -2.6762    2.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8876   -2.4835    0.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0150    1.6435   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4972    1.2144   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    4.6494   -0.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9231    2.9716   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4158    2.5956    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6207   -0.5963    0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2220    3.8954   -2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685    0.5193   -1.8985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8373    0.1821   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677    3.5546    1.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 48  1  0  0  0  0
  2  7  1  0  0  0  0
  2 54  1  0  0  0  0
  3 16  1  0  0  0  0
  3 58  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  2  0  0  0  0
 21 51  1  0  0  0  0
 22 24  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
M  CHG  1   4  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21158464

> <PUBCHEM_CONFORMER_RMSD>
1.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
11 0.14
12 -0.29
14 -0.29
15 -0.29
16 0.42
17 -0.29
18 0.14
2 -0.68
20 0.14
21 -0.29
23 -0.29
24 -0.11
25 0.91
3 -0.68
36 0.15
39 0.15
4 -0.9
40 0.15
42 0.15
48 0.4
5 -0.9
51 0.15
54 0.4
55 0.15
58 0.4
6 0.28
7 0.42
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 19 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 20 22 23 24 hydrophobe
5 9 10 11 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0142DA4000000001

> <PUBCHEM_MMFF94_ENERGY>
21.6366

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.962

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18408323311220694855
108634 29 18267591200138548070
114674 6 18340474569925812420
12100795 323 18051968413807635649
13402501 40 18410009918543644703
15003188 8 17548968309889196770
15264996 44 18052565401831053111
15475509 84 18262230033282014602
19311894 1 15963436770328999927
20764821 26 18409169934641332343
21315759 227 17761760781264077380
325973 47 18266740358400265685
373842 8 17544200832189016955
5047190 48 17689436413590520861
9543594 6 18122912193966077372
9795274 37 17618774757154157732

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
10.37
6.61
1.51
5.71
0.33
0.24
1.33
1.32
-0.23
0.31
0.46
-0.33
3.61

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.814

> <PUBCHEM_SHAPE_VOLUME>
296.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$