5280360
  -OEChem-06042102443D

 57 57  0     1  0  0  0  0  0999 V2000
    4.0191   -2.6709   -0.5130 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    1.8261    0.8402 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7521   -4.5658   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0274    1.3856   -2.4518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7944    1.0297   -2.2638 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -1.1145    0.1831 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2351    0.4108    0.3557 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5621   -1.3359   -0.6598 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5821   -0.3549   -0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077    0.7602    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    0.8455    1.5957 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678   -1.6733   -0.4551 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2893   -2.6053    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4303    2.3219    1.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9469   -3.1652   -0.5321 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2022   -2.9973    0.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616   -1.5717    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427    3.2126    1.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9674   -1.3814    1.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    2.8553    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5721    0.0215    1.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5354    3.5864   -0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6960    3.2416   -1.7901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7570    0.1601    2.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    1.7787   -2.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4501   -1.5941    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8299    0.8924   -0.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807   -1.1349   -1.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525   -0.7873    0.7412 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2615    0.0090   -0.8608 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4546    0.4422    1.5680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9270    0.3732    2.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8013   -1.2912   -1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -2.9962    1.0935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600   -2.7449   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    2.6969    2.5511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1221   -2.7201   -1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -3.3058    1.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -3.6862   -0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0503   -1.3134   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785   -0.8629    0.6134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6332    4.2526    1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   -1.5968    2.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7380   -2.1172    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    1.7783    0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5230    3.1206    1.0038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0166   -4.6742   -1.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8112    0.7660    1.4381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977    0.2364    0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    4.6699   -0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129    3.3489   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6374    3.5141   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143    3.8236   -2.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5480   -0.5519    1.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4552   -0.0186    3.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1750    1.1696    2.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0679    0.4414   -2.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 35  1  0  0  0  0
  2 10  2  0  0  0  0
  3 15  1  0  0  0  0
  3 47  1  0  0  0  0
  4 25  1  0  0  0  0
  4 57  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 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 21  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280360

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.45
11 0.14
12 -0.29
13 -0.29
14 -0.29
15 0.42
18 -0.29
2 -0.57
20 0.14
23 0.06
25 0.66
3 -0.68
33 0.15
34 0.15
35 0.4
36 0.15
4 -0.65
42 0.15
47 0.4
5 -0.57
57 0.5
6 0.14
7 0.06
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 24 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 25 anion
4 16 17 19 21 hydrophobe
4 18 20 22 23 hydrophobe
5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0050926800000001

> <PUBCHEM_MMFF94_ENERGY>
23.1238

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.956

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 17616538801364193909
12156800 1 17409420175293122717
12633257 1 18341887541183186875
13402501 40 18337110073467210113
15210252 30 18045800128444649996
17974551 9 17559394862949742873
20764821 26 18266719342945808495
21421861 104 18335413565965724914
23536364 44 17766573347959731902
238 59 17906139912059610151
35225 105 17171757520113300365
3524813 1 18409168783875082987
4409770 3 18337660937224671114
469060 322 17023481758605704201
5283178 26 18413110580447432669
6287921 2 17474391756092132530

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
8.42
5.37
2.08
3.28
0.83
-0.71
2.12
3.82
1.12
-1.4
2.01
-1.95
2.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
950.479

> <PUBCHEM_SHAPE_VOLUME>
291.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
