6442560
  -OEChem-09042103433D

 50 50  0     0  0  0  0  0  0999 V2000
   -2.8352    1.6329   -1.5474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -1.8926   -1.4744 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -3.2913    0.8933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516    2.1013    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669    1.7736    0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4867    3.5837    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104    0.3183    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0349    3.8805    0.7941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468    0.0069   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9657    3.1094   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642   -1.4294    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7824   -0.7747   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8432    0.6661    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8800    2.2990    0.5299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4552   -1.4449    0.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8506    1.5562   -0.3209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4328   -1.3620   -0.7866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2514   -2.1467    1.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -1.9808   -0.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0252   -2.7658    1.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0027   -2.6828    0.6443 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949   -1.1569   -2.6614 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    1.8033    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1520    1.4808   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760    2.4194    0.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3482    2.0368   -1.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1571    4.1843    1.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6517    3.9033   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256   -0.3298   -0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    0.0488    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567    4.9509    0.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0935    3.6780    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    0.6802    0.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2580    0.2132   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    3.2478   -1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953   -1.5956   -0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9182   -2.1322   -0.4565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -1.6548    1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9985   -0.8086   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5809   -1.3573    0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620    0.6922    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8424    1.0837    0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345    2.1596    1.6037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6493   -0.8150   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -2.2163    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8797   -3.3088    2.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1489   -3.7263    1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -1.6239   -3.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -0.1018   -2.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943   -1.1867   -3.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2 19  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 14  2  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 44  1  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6442560

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 -0.29
12 0.14
13 0.06
14 -0.14
15 -0.14
16 0.49
17 -0.15
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.28
3 -0.53
35 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.45
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 3 donor
6 15 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
15

> <PUBCHEM_CONFORMER_ID>
00624E4000000001

> <PUBCHEM_MMFF94_ENERGY>
38.9003

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10759866 29 18117290361592787468
12539773 59 16043400526588905859
12633257 1 18339658822513265625
12788726 201 18410864240033000874
13122387 1 18194398896899062800
13402501 40 18412547621413797504
14251740 79 18340210683293574048
14251751 93 18337950078701947216
14251757 17 17772200704441933334
14251757 5 18263095439068676388
14725015 67 18411695478643862169
17627616 140 17757272579210858266
19930381 70 17184746334393171642
20905425 154 18127127463949373996
3298306 158 18264187163704999773
58250162 1 15747271671309548678
6438754 60 15901205094711225839

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
7.75
5.18
1.47
9.93
2.74
-0.8
-1.04
0.28
0.13
1.54
-0.41
-0.94
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
862.176

> <PUBCHEM_SHAPE_VOLUME>
258.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$