20266
  -OEChem-04192406323D

 45 44  0     1  0  0  0  0  0999 V2000
   -0.1341   -0.8840    0.1014 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7584    2.0535    0.3862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881   -1.3434    1.8988 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964    3.5582   -1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3097   -1.3429   -0.2707 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693    4.2166    0.8062 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -0.3520    0.2039 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6201   -1.4365   -0.8558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9711   -0.7097    0.9770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0904    1.0103   -0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4077   -0.1898    1.2240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8340   -2.8526   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1228   -3.8390   -1.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3306   -1.2043    0.6903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -1.6782    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456   -0.4428    0.2634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5854    3.2960   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6068    0.4749   -0.9598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5206    1.6657   -0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -1.1281   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263   -1.4698   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    0.0878    1.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1169   -1.6273    1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0224    1.2730   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    0.9302   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561   -1.1016    1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3538    0.0420    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2038    0.6154    1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725   -2.8691    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9448   -3.1980    0.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -4.8432   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -3.8834   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0259   -3.5544   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072   -2.3192    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0670   -2.2583   -0.8196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5592   -0.7676    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1549    0.1205    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0498   -1.1976   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6060    0.8446   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9726   -0.0861   -1.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1651    2.2658    0.1286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5507    2.3085   -1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5424    1.3385   -0.4985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1889    3.9505    1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1064    5.1910    0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 10  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 38  1  0  0  0  0
  6 17  1  0  0  0  0
  6 44  1  0  0  0  0
  6 45  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20266

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.28
14 0.78
15 0.3
17 0.78
2 -0.43
3 -0.57
38 0.37
4 -0.57
44 0.37
45 0.37
5 -0.73
6 -0.8
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 11 hydrophobe
1 13 hydrophobe
1 19 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00004F2A00000001

> <PUBCHEM_MMFF94_ENERGY>
22.7868

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18195810661370970270
12788726 201 17902237715370975050
14178000 15 18340772546366911970
14251764 38 18261667194881392757
14866123 147 17114948786384876139
15003188 100 18263064579966155485
15210252 30 17823151050849038108
15295992 7 17822292405408795937
15420108 30 17981020210487182320
15806764 133 18116173146003919355
15880784 105 11747233307685386781
17539 30 17763473816106621646
18186145 218 17822004307619290759
18335252 114 18195518192027393285
20567600 299 18341323504714302673
20645477 70 17917434194100626903
21524375 3 17471582495772953688
21860390 5 18411414025030945805
22289505 5 18409165480886678206
22620623 9 17406860388128752518
23419403 2 17055522511282143698
23559900 14 18343017787534012507
266924 78 17908742670615058706
3060560 45 18197507418603604134
5281201 14 18411140234283743399
58779409 8 16969432812327052214
633830 44 18113615664904735807
6443956 14 18337674122621386654
7399639 24 17760375783049730123
81228 2 18119538626668850296
9971528 1 18270957951448991082

> <PUBCHEM_SHAPE_MULTIPOLES>
357.57
9.13
4.8
1.29
15.33
4.7
-0.13
-2.64
2.38
-5.13
1.28
-0.37
-0.24
1.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
676.975

> <PUBCHEM_SHAPE_VOLUME>
219.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$