5280723
  -OEChem-06042102443D

 59 59  0     1  0  0  0  0  0999 V2000
    5.3811    0.3685   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2985    3.8782    0.3014 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346   -4.2357   -0.5984 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1633   -0.3904   -1.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8341    1.6516   -2.2679 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9025    1.5209   -0.1221 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9679    0.4207   -0.0004 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2148    1.0446   -0.6413 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2154    2.4903   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    1.4158    0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7472    2.7675    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4109    2.2640    0.5474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -0.8569   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4966    2.1834    1.6224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4626   -2.0310   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7435    3.0099    1.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0465   -3.3132   -0.6801 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8348   -3.9700   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4623    2.6424   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3882   -3.0511    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096    1.2156   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5739   -3.6749    0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8199   -2.7886    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7003    0.8871   -1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9618   -3.4486    1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    1.5389   -1.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    0.2308    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    1.0038   -1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7430    2.6037    0.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6414    3.1634   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4809    0.3731    1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    1.7284    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8027    1.9013   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299    3.3122    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3117   -0.8145   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0862    2.5465    2.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7776    1.1373    1.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477    0.8435   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7076   -2.0817    1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4501    2.9212    2.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4595    4.0686    1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8248   -3.1574   -1.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -4.8914   -0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -4.2925    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2971    3.3421   -0.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8002    2.8016   -0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -2.7879   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320   -2.1136    0.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2725   -3.8939    1.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8221   -4.6361    0.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7305    1.0860    0.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1937    0.4965    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -3.8427   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1390   -2.5812   -0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5846   -1.8257    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2407   -4.4011    1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -3.6391    2.6228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8425   -2.7987    1.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6097   -0.6122   -2.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 38  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 53  1  0  0  0  0
  4 24  1  0  0  0  0
  4 59  1  0  0  0  0
  5 24  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  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 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 25 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280723

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 0.45
13 -0.29
15 -0.29
17 0.42
2 -0.57
21 0.06
24 0.66
3 -0.68
35 0.15
38 0.4
39 0.15
4 -0.65
5 -0.57
53 0.4
59 0.5
6 0.06
7 0.14
8 0.28
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 10 12 14 hydrophobe
3 16 19 21 hydrophobe
3 4 5 24 anion
4 18 20 22 23 hydrophobe
5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
3

> <PUBCHEM_CONFORMER_ID>
005093D300000001

> <PUBCHEM_MMFF94_ENERGY>
21.1285

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10688039 33 17683249423227749171
1100329 8 18050016493291230970
13402501 40 18194688305144690267
14251757 17 18335138696326480803
14931854 50 18341604898402542581
15250474 111 18129653085503960325
17138139 8 17916565635774963605
20028762 73 18129657501157206054
20764821 26 18196086866523002959
21054139 6 18273209777581372892
21304303 94 18337378362941820833
21857420 4 15590701306215157085
373842 8 18410569548967927090
3882209 13 15662796223524317683
4283 87 17836644120042873363
463206 1 17834403323877300289
50150288 127 16986625021078363729
6433294 58 18411143506542128507

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
10.24
6.85
1.34
4.03
5.81
-0.23
-3.78
-3.49
0.38
1.33
2.17
-0.35
2.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
945.15

> <PUBCHEM_SHAPE_VOLUME>
292.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
