53481476
-OEChem-09042100373D
55 54 0 1 0 0 0 0 0999 V2000
5.0257 -0.2364 1.6585 O 0 0 0 0 0 0 0 0 0 0 0 0
3.7914 1.5734 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5659 -1.0546 2.0868 O 0 0 0 0 0 0 0 0 0 0 0 0
-9.7393 2.6892 -1.2683 O 0 0 0 0 0 0 0 0 0 0 0 0
-8.7501 2.9128 0.7628 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6319 0.1126 0.4112 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.0874 -0.4297 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9294 0.7669 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5120 0.4016 -0.6079 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9869 -0.7888 0.8119 C 0 0 2 0 0 0 0 0 0 0 0 0
6.5480 1.3291 0.6208 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.0066 1.1518 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0
7.8602 0.9442 1.2477 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5858 -0.7822 -0.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1569 -1.9490 0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0
9.0925 1.1684 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0
-8.8495 2.3279 -0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4628 1.8365 -0.5255 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2647 -0.7925 -0.5187 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8363 -1.9394 0.0777 C 0 0 0 0 0 0 0 0 0 0 0 0
9.5697 0.8245 -1.6566 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3961 -1.9356 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1143 -3.0983 -0.4017 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0754 -1.9447 -0.4600 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7939 -3.0877 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0
6.2107 -0.7548 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7580 -1.2887 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6404 -0.2077 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2735 1.6285 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.4088 0.5368 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9714 0.6041 -1.5832 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3425 0.0897 0.9417 H 0 0 0 0 0 0 0 0 0 0 0 0
6.0625 2.0572 1.2820 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7187 1.8216 -0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0
-8.6777 0.3014 -0.9126 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.5311 1.4160 -1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0
7.7948 0.4453 2.2131 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0580 -1.6955 -1.1181 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7102 -2.8737 0.1570 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7320 -0.5198 2.2629 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9310 0.8133 1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2311 1.8270 -0.9897 H 0 0 0 0 0 0 0 0 0 0 0 0
10.4244 2.3464 -0.3948 H 0 0 0 0 0 0 0 0 0 0 0 0
8.7398 2.6154 -0.7895 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8457 -1.3023 2.6916 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7789 0.1128 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3195 -1.0043 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0
9.8678 1.3253 -2.5833 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3176 0.0564 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6111 0.3258 -1.8362 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8735 -2.8454 -1.0602 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6728 -4.0147 -0.5724 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3533 -1.0147 -0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3307 -4.0040 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0
-10.2820 3.4587 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0
1 6 1 0 0 0 0
1 40 1 0 0 0 0
2 9 1 0 0 0 0
2 42 1 0 0 0 0
3 10 1 0 0 0 0
3 45 1 0 0 0 0
4 17 1 0 0 0 0
4 55 1 0 0 0 0
5 17 2 0 0 0 0
6 9 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 10 1 0 0 0 0
7 27 1 0 0 0 0
7 28 1 0 0 0 0
8 12 1 0 0 0 0
8 29 1 0 0 0 0
8 30 1 0 0 0 0
9 14 1 0 0 0 0
9 31 1 0 0 0 0
10 15 1 0 0 0 0
10 32 1 0 0 0 0
11 13 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 17 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 16 2 0 0 0 0
13 37 1 0 0 0 0
14 19 2 0 0 0 0
14 38 1 0 0 0 0
15 20 2 0 0 0 0
15 39 1 0 0 0 0
16 18 1 0 0 0 0
16 41 1 0 0 0 0
18 21 1 0 0 0 0
18 43 1 0 0 0 0
18 44 1 0 0 0 0
19 22 1 0 0 0 0
19 46 1 0 0 0 0
20 23 1 0 0 0 0
20 47 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
21 50 1 0 0 0 0
22 24 2 0 0 0 0
22 51 1 0 0 0 0
23 25 2 0 0 0 0
23 52 1 0 0 0 0
24 25 1 0 0 0 0
24 53 1 0 0 0 0
25 54 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53481476
> <PUBCHEM_CONFORMER_RMSD>
1.2
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
134
136
102
121
94
11
57
75
35
114
68
36
98
119
44
118
148
72
132
26
120
116
90
135
27
128
144
106
138
76
129
145
33
60
109
115
39
52
84
40
20
96
46
140
24
48
123
64
23
38
69
143
47
12
117
131
93
100
66
89
88
32
99
101
113
55
50
15
92
29
146
127
51
79
31
70
139
141
112
65
62
21
42
125
56
105
34
30
59
147
83
73
85
45
130
54
22
108
78
104
82
8
103
49
107
5
133
137
53
19
6
37
122
97
80
142
43
16
110
71
126
4
61
9
63
14
111
77
58
17
10
95
87
2
7
86
13
81
41
74
124
91
25
18
67
3
28
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 0.42
11 0.14
12 0.06
13 -0.29
14 -0.29
15 -0.29
16 -0.29
17 0.66
18 0.14
19 -0.15
2 -0.68
20 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.68
37 0.15
38 0.15
39 0.15
4 -0.65
40 0.4
41 0.15
42 0.4
45 0.4
46 0.15
47 0.15
5 -0.57
51 0.15
52 0.15
53 0.15
54 0.15
55 0.5
6 0.28
9 0.42
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13
> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 21 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 17 anion
> <PUBCHEM_HEAVY_ATOM_COUNT>
25
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3
> <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>
0330100400000001
> <PUBCHEM_MMFF94_ENERGY>
29.0575
> <PUBCHEM_FEATURE_SELFOVERLAP>
50.81
> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 1 18336260147075031493
11409948 41 14907914734869964604
12522641 68 18060136561596431719
12838862 33 17989198257535836344
13530399 1 18114468972159909884
15350500 55 18412263930582121943
15461852 350 17203046412699885134
1768 4 18271253738638490329
17852330 31 14852186077297853237
195137 95 18409161095936195117
21095123 293 18187650254006085748
21362267 313 18411130374172865080
21585481 151 7853569124545861501
21585482 111 18411419509603779876
23424782 7 11602809225957481806
23522609 53 17315086682467932062
2835820 25 15430588439420755517
2835820 83 9006765498496572045
393628 179 17989478637127581945
5283384 27 18344144787390079287
54039377 194 9151169866181689643
5719381 82 9439403532041142093
6327066 14 18272367573239140231
636775 72 18410291381590729085
636775 8 8862948294290980562
9980921 7 18334289865461361165
999808 66 12468628447987672386
> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
38.59
3.37
1.29
0.01
0.5
-0.25
-43.35
2.03
-7.63
0.61
0.81
-0.16
1.68
> <PUBCHEM_SHAPE_SELFOVERLAP>
932.481
> <PUBCHEM_SHAPE_VOLUME>
293
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$