65373
-OEChem-09042100593D
52 53 0 1 0 0 0 0 0999 V2000
0.3516 2.2326 1.7804 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3512 -2.2333 1.7801 O 0 0 0 0 0 0 0 0 0 0 0 0
6.0417 1.3714 -0.9522 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.0418 -1.3712 -0.9523 O 0 0 0 0 0 0 0 0 0 0 0 0
7.0772 -0.9775 0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.0773 0.9776 0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7630 0.1720 0.5703 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7627 -0.1722 0.5705 C 0 0 1 0 0 0 0 0 0 0 0 0
1.5134 -0.4260 -0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5135 0.4259 -0.6512 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0316 1.6856 0.6552 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0312 -1.6858 0.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0033 -0.5703 -0.4479 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0034 0.5703 -0.4478 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8402 0.4767 -0.7977 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8403 -0.4767 -0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5040 -1.7470 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5040 1.7471 0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2159 0.3435 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.2161 -0.3434 -0.6094 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8797 -1.8804 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.8798 1.8805 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0
5.7357 -0.8351 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.7357 0.8352 -0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3211 2.3418 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.3213 -2.3416 0.0549 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1788 -0.2673 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1820 0.2625 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3233 0.1835 -1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1258 -1.4180 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1246 1.4180 -0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3233 -0.1832 -1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0946 1.8785 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7390 2.2331 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0946 -1.8945 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7130 -2.2258 -0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4409 1.3935 -1.2230 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.4412 -1.3934 -1.2233 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8450 -2.5651 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8454 2.5656 0.3603 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.5768 2.3662 1.5259 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6754 -1.7715 2.5720 H 0 0 0 0 0 0 0 0 0 0 0 0
5.2781 -2.8008 0.6907 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.2711 2.8039 0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0
7.5225 -0.1779 -0.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.2524 1.8560 0.4938 H 0 0 0 0 0 0 0 0 0 0 0 0
6.7844 1.8729 0.9290 H 0 0 0 0 0 0 0 0 0 0 0 0
5.4032 2.8601 0.3502 H 0 0 0 0 0 0 0 0 0 0 0 0
7.0186 3.0747 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.3999 -2.8391 0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.9950 -3.0913 -0.3690 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.8132 -1.8749 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 41 1 0 0 0 0
2 12 1 0 0 0 0
2 42 1 0 0 0 0
3 19 1 0 0 0 0
3 25 1 0 0 0 0
4 20 1 0 0 0 0
4 26 1 0 0 0 0
5 23 1 0 0 0 0
5 45 1 0 0 0 0
6 24 1 0 0 0 0
6 46 1 0 0 0 0
7 8 1 0 0 0 0
7 9 1 0 0 0 0
7 11 1 0 0 0 0
7 27 1 0 0 0 0
8 10 1 0 0 0 0
8 12 1 0 0 0 0
8 28 1 0 0 0 0
9 13 1 0 0 0 0
9 29 1 0 0 0 0
9 30 1 0 0 0 0
10 14 1 0 0 0 0
10 31 1 0 0 0 0
10 32 1 0 0 0 0
11 33 1 0 0 0 0
11 34 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 15 2 0 0 0 0
13 17 1 0 0 0 0
14 16 2 0 0 0 0
14 18 1 0 0 0 0
15 19 1 0 0 0 0
15 37 1 0 0 0 0
16 20 1 0 0 0 0
16 38 1 0 0 0 0
17 21 2 0 0 0 0
17 39 1 0 0 0 0
18 22 2 0 0 0 0
18 40 1 0 0 0 0
19 23 2 0 0 0 0
20 24 2 0 0 0 0
21 23 1 0 0 0 0
21 43 1 0 0 0 0
22 24 1 0 0 0 0
22 44 1 0 0 0 0
25 47 1 0 0 0 0
25 48 1 0 0 0 0
25 49 1 0 0 0 0
26 50 1 0 0 0 0
26 51 1 0 0 0 0
26 52 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
65373
> <PUBCHEM_CONFORMER_RMSD>
1
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
82
93
68
32
22
74
14
40
33
65
10
62
2
75
27
63
26
64
20
57
85
89
51
34
3
76
72
52
8
80
86
94
90
23
81
31
87
21
15
55
53
48
17
96
18
69
30
79
36
25
46
60
39
50
70
91
29
6
56
78
97
66
83
92
11
4
54
41
37
71
12
88
59
16
38
98
73
9
47
77
58
67
13
28
43
45
84
61
44
7
95
24
19
42
49
35
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.68
10 0.14
11 0.28
12 0.28
13 -0.14
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 -0.15
22 -0.15
23 0.08
24 0.08
25 0.28
26 0.28
3 -0.36
37 0.15
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.4
42 0.4
43 0.15
44 0.15
45 0.45
46 0.45
5 -0.53
6 -0.53
9 0.14
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9
> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
4 7 8 9 10 hydrophobe
6 13 15 17 19 21 23 rings
6 14 16 18 20 22 24 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
26
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
5
> <PUBCHEM_CONFORMER_ID>
0000FF5D00000001
> <PUBCHEM_MMFF94_ENERGY>
93.2993
> <PUBCHEM_FEATURE_SELFOVERLAP>
55.823
> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18412546505117738319
10595046 47 18410573967982144668
10835480 77 18261111941503883252
10906281 52 18059312992762633152
11315181 36 18413389835385169061
11524674 6 14056724551813924801
12166972 35 18335141977724017828
12236239 1 18410573972266549596
12516196 113 17917709097945302600
12788726 201 17775008925642439792
13533116 47 18188207594837700298
13899415 154 17346882277841038720
14251732 16 18410855494493175165
14461889 52 18335980982373481618
15183329 4 18410575063188242453
15537594 2 16200426949023335581
16993438 75 18042696168064664147
18608769 82 18334581287118508187
21033650 10 18053975890428719348
21236236 1 18334580153104716947
21521721 280 18335990808820681449
22224240 67 17530970168463725049
23402539 116 18408602526490732957
23522609 53 18199494149731125665
23536379 177 18410573946496745581
23559900 14 18340197596802808657
3004659 81 18336828602922772630
329604 57 18272652337638326016
34797466 226 17489596705436022964
4073 2 18187369856243214027
4325135 7 18410855434358358420
4340502 62 17967813843139741386
5283173 99 18410292484837940712
59755656 520 18040151821000935459
7495541 125 18272930548640033461
8863177 126 18128252479636668743
> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
19.19
2.41
1.04
0
0
0.24
0
-3.39
0
0.69
0
0
-0.61
> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.559
> <PUBCHEM_SHAPE_VOLUME>
284.9
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$