446284
  -OEChem-06042102423D

 52 51  0     0  0  0  0  0  0999 V2000
    3.6409    1.1211   -2.5384 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    0.6005   -0.4663 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3944   -1.4274   -0.2127 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5601   -2.7117   -0.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -0.8862   -1.5614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1570   -3.2337    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564   -2.0521    1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102   -2.9383    1.6432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0260   -2.8510    0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056   -0.9685   -1.3680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7293    0.3409   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6740   -2.3704   -0.8592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0594    1.6359    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8219   -0.2516   -1.4327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0677    1.9394   -0.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711    0.9109   -0.8110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3405    2.6864   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0149    2.8169   -0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9373    2.6904    0.5882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2410    1.3063    2.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0138    2.4072    1.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5406    1.2350    4.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8203   -0.6456    0.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2703   -1.6168    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6939   -2.5479   -0.9456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498   -3.4919   -0.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870   -0.6369   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4455   -1.6469   -2.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621   -3.8760    1.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6030   -1.5682    1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5668   -1.2533    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2239   -3.3668    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -3.8700    0.5241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398   -1.0508   -2.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7364   -0.4008   -0.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3596   -3.0263   -1.3904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935    0.9543    0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    2.1484    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6099   -0.6937   -2.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3320    1.0274    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964    1.6059   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0488    1.3705   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9726    3.4348   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6750    3.6505   -1.5498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407    3.5048    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8342    1.4688    2.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5078    0.3429    2.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    3.0117    2.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2688    2.1683    4.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038    1.0446    4.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0310    0.4230    4.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    1.9222   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 52  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  2  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 12  2  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 45  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
446284

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.65
10 0.28
11 0.66
12 -0.29
13 0.28
14 -0.29
15 0.28
16 -0.29
17 -0.29
18 -0.29
19 -0.29
2 -0.57
20 0.14
21 -0.29
29 0.15
32 0.15
33 0.15
36 0.15
39 0.15
4 0.14
42 0.15
43 0.15
44 0.15
45 0.15
48 0.15
5 0.06
52 0.5
6 -0.29
7 0.28
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 22 hydrophobe
3 1 2 11 anion
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006CF4C00000003

> <PUBCHEM_MMFF94_ENERGY>
15.4347

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.428

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 17470449526001951230
11244481 83 17557949962599248881
13617811 41 18260818281816361013
14251745 187 18340758355510324328
14251757 17 18059853991164708304
14931854 50 18409165493792835815
20600515 1 17197392470437932760
21141583 151 18199749141822587198
23419403 2 17702943776730768288
238 59 17538590724183185882
238918 7 17553743446139421696
3052486 1 18188477094770025200
469060 322 17753933602282078627

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
6.35
4.72
2.84
0.15
1.42
-2.71
-0.55
5.31
-0.58
-1.38
1.99
-1.48
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
837.369

> <PUBCHEM_SHAPE_VOLUME>
269.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
