53481468
-OEChem-09042100373D
73 74 0 1 0 0 0 0 0999 V2000
0.3467 3.0117 0.6227 O 0 0 0 0 0 0 0 0 0 0 0 0
4.1494 -0.0064 -2.0085 O 0 0 0 0 0 0 0 0 0 0 0 0
4.2453 -3.6966 1.3040 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1478 2.5911 1.9082 C 0 0 2 0 0 0 0 0 0 0 0 0
0.9752 2.0286 2.7947 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2948 1.5910 1.6977 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6830 0.8614 2.1211 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9816 1.1947 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7173 3.8533 2.5721 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3020 2.2269 0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4556 2.1674 0.8796 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5967 2.5250 -1.3012 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9321 0.4447 -0.0164 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5526 1.7807 -1.9909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5936 1.1955 0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2177 0.7384 -1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8911 3.6510 -1.9913 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.1216 0.6862 -0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8720 2.0967 -3.4174 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2925 -0.2760 -0.3095 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6464 1.0127 -1.7788 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9512 -1.6606 -0.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7873 -2.2743 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6143 -2.6870 -0.6688 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4616 -3.2494 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1981 -2.3804 0.1121 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3582 -2.5529 -2.1483 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8783 -2.8876 1.0316 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9281 -3.6754 0.7291 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9616 -4.1540 1.7122 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1271 -4.1565 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5920 1.7195 3.7743 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7204 2.8162 2.9750 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9319 0.7053 1.1667 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6660 1.2442 2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6107 0.6436 2.6634 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0577 -0.0361 2.1612 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2835 3.6185 3.4795 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0957 4.5344 2.8532 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3458 4.4368 1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8804 3.0444 1.3792 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0857 2.5118 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4505 -0.3699 0.4850 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0331 0.8908 1.6893 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5933 4.2703 -2.5593 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3938 4.3374 -1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1293 3.2550 -2.6710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9577 2.2021 -4.0111 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4559 1.3094 -3.9047 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4527 3.0230 -3.4788 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.6398 -0.3870 0.7262 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.1391 0.1446 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1531 0.1562 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9477 1.8503 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.4994 1.2925 -2.4069 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.8100 -1.5796 -1.9570 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.8198 -2.3164 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4980 -0.6855 -1.4059 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9274 -2.3861 0.9250 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2289 -4.2547 -0.2376 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7801 -3.3853 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1784 -2.2690 -0.9102 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.4532 -1.3638 0.4308 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7504 -1.6669 -2.3543 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7973 -3.4263 -2.5024 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.2554 -2.5201 -2.7677 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7647 -2.5817 2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9711 -5.2480 1.7544 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7648 -3.7704 2.7186 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2338 -4.0844 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0
2.9309 -3.5906 -1.1675 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4091 -5.2156 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0
4.8868 -4.0312 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0
1 4 1 0 0 0 0
1 10 1 0 0 0 0
2 16 1 0 0 0 0
2 58 1 0 0 0 0
3 30 1 0 0 0 0
3 73 1 0 0 0 0
4 5 1 0 0 0 0
4 6 1 0 0 0 0
4 9 1 0 0 0 0
5 7 1 0 0 0 0
5 32 1 0 0 0 0
5 33 1 0 0 0 0
6 11 1 0 0 0 0
6 34 1 0 0 0 0
6 35 1 0 0 0 0
7 8 1 0 0 0 0
7 36 1 0 0 0 0
7 37 1 0 0 0 0
8 10 1 0 0 0 0
8 13 2 0 0 0 0
9 38 1 0 0 0 0
9 39 1 0 0 0 0
9 40 1 0 0 0 0
10 12 2 0 0 0 0
11 15 1 0 0 0 0
11 41 1 0 0 0 0
11 42 1 0 0 0 0
12 14 1 0 0 0 0
12 17 1 0 0 0 0
13 16 1 0 0 0 0
13 43 1 0 0 0 0
14 16 2 0 0 0 0
14 19 1 0 0 0 0
15 18 2 0 0 0 0
15 44 1 0 0 0 0
17 45 1 0 0 0 0
17 46 1 0 0 0 0
17 47 1 0 0 0 0
18 20 1 0 0 0 0
18 21 1 0 0 0 0
19 48 1 0 0 0 0
19 49 1 0 0 0 0
19 50 1 0 0 0 0
20 22 1 0 0 0 0
20 51 1 0 0 0 0
20 52 1 0 0 0 0
21 53 1 0 0 0 0
21 54 1 0 0 0 0
21 55 1 0 0 0 0
22 23 1 0 0 0 0
22 56 1 0 0 0 0
22 57 1 0 0 0 0
23 24 2 0 0 0 0
23 59 1 0 0 0 0
24 25 1 0 0 0 0
24 27 1 0 0 0 0
25 26 1 0 0 0 0
25 60 1 0 0 0 0
25 61 1 0 0 0 0
26 28 1 0 0 0 0
26 62 1 0 0 0 0
26 63 1 0 0 0 0
27 64 1 0 0 0 0
27 65 1 0 0 0 0
27 66 1 0 0 0 0
28 29 2 0 0 0 0
28 67 1 0 0 0 0
29 30 1 0 0 0 0
29 31 1 0 0 0 0
30 68 1 0 0 0 0
30 69 1 0 0 0 0
31 70 1 0 0 0 0
31 71 1 0 0 0 0
31 72 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
53481468
> <PUBCHEM_CONFORMER_RMSD>
1.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
27
98
24
72
13
97
108
62
12
40
78
75
81
54
87
91
129
136
63
3
115
121
86
6
10
56
111
43
124
68
116
85
112
67
119
101
50
92
130
99
44
83
65
47
61
102
80
137
23
105
117
35
31
94
34
29
123
55
16
79
84
14
7
126
39
132
127
88
118
38
25
70
42
96
57
26
89
52
58
95
46
76
71
106
53
139
15
17
128
2
9
122
18
90
109
45
64
28
77
74
4
49
131
69
32
134
41
22
82
73
8
103
21
113
36
125
110
66
37
93
5
133
11
114
135
19
20
104
138
30
48
120
59
107
60
51
100
33
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.36
10 0.08
11 0.14
12 -0.14
13 -0.15
14 -0.14
15 -0.29
16 0.08
17 0.14
18 -0.28
19 0.14
2 -0.53
20 0.14
21 0.14
22 0.14
23 -0.29
24 -0.28
25 0.14
26 0.14
27 0.14
28 -0.29
29 -0.28
3 -0.68
30 0.42
31 0.14
4 0.28
43 0.15
44 0.15
58 0.45
59 0.15
67 0.15
7 0.14
73 0.4
8 -0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 21 hydrophobe
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 31 hydrophobe
4 18 20 22 23 hydrophobe
4 24 25 26 28 hydrophobe
6 1 4 5 7 8 10 rings
6 8 10 12 13 14 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
31
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
9
> <PUBCHEM_CONFORMER_ID>
03300FFC00000001
> <PUBCHEM_MMFF94_ENERGY>
65.4864
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.876
> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17838868763169341096
10928967 22 18198346363187380939
11285246 1 18052009005738982868
11513181 2 17484525533927498182
12156800 1 17197992794964427942
14114211 68 18117298023829923359
14117953 113 17257655517513776877
14251757 17 17702104879481275931
14918310 93 16101085743211641449
150020 26 18337656564926968715
18336668 15 18194107534760073850
19319366 153 18337960120193274711
20764821 26 18124590044795002099
20775530 9 18267293240850196323
3298306 158 18340474656710972591
354706 35 17331668558516692199
463206 1 18341332180621444691
474144 1 18336554811057219519
66674814 147 18189067434025532398
> <PUBCHEM_SHAPE_MULTIPOLES>
620.36
7.99
6.62
2.9
8.3
5.93
-0.53
2.4
-3.94
-3.95
2.34
-2.47
-2.4
-3.01
> <PUBCHEM_SHAPE_SELFOVERLAP>
1262.305
> <PUBCHEM_SHAPE_VOLUME>
361.7
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$