5283996
-OEChem-03232312003D
65 68 0 1 0 0 0 0 0999 V2000
-0.5033 -1.3742 -1.8332 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1815 2.3194 -1.2829 O 0 0 0 0 0 0 0 0 0 0 0 0
7.1869 -0.5864 -0.7816 O 0 0 0 0 0 0 0 0 0 0 0 0
-7.4898 -1.3464 0.8671 O 0 0 0 0 0 0 0 0 0 0 0 0
-6.5095 0.6577 1.2902 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.2171 -0.0733 0.1071 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2555 1.0889 -0.2372 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1190 0.9520 0.4349 C 0 0 1 0 0 0 0 0 0 0 0 0
1.7744 -0.3889 -0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0
-2.4766 0.4266 -0.6498 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.5955 -1.3875 -0.4085 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.0837 2.3403 0.0467 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2128 -0.6099 0.5832 C 0 0 2 0 0 0 0 0 0 0 0 0
0.8176 -1.6012 0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5202 1.9393 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0365 2.1484 0.1257 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5082 -0.2117 1.6255 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.7843 -0.2837 -0.3299 C 0 0 1 0 0 0 0 0 0 0 0 0
4.0581 0.6550 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4127 1.9716 0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8763 -1.8118 -0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1564 -0.9193 2.0967 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.9430 0.3536 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3783 -1.9067 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.6500 -1.7835 -0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3234 0.6504 -0.0643 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0456 -0.6152 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.2884 -0.3451 -0.9182 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.7544 -0.2585 0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0818 1.0858 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9832 0.9285 1.5216 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9082 -0.3099 -1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2989 0.3390 -1.7321 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1734 -2.2682 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7428 3.1979 -0.5424 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.0333 2.6243 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0
1.2531 -2.4834 -0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7314 -1.8356 1.2388 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1957 2.1725 0.4977 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8615 2.5077 -1.2058 H 0 0 0 0 0 0 0 0 0 0 0 0
1.5882 3.0704 0.5119 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1408 -1.0800 1.8350 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.6000 -0.3477 2.2185 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0190 0.6648 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0160 -0.1669 0.7350 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3200 2.0198 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0
4.0519 2.8111 0.4607 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6950 -1.7245 -1.2322 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4218 -2.7585 0.1636 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7110 -1.9004 2.2921 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1580 -0.9312 2.5426 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5727 -0.1775 2.6505 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.1194 -2.2228 -2.1122 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.0540 1.4093 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.7077 0.3311 -2.1956 H 0 0 0 0 0 0 0 0 0 0 0 0
5.7811 -2.7097 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0
5.6268 -2.1312 1.1065 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.1909 -1.9803 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0934 -2.2877 0.1768 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.6107 -2.3019 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0
5.8863 1.5676 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7172 1.5924 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.0484 0.1639 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.2740 -1.3831 -1.2576 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7920 -1.2990 1.7992 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 1 0 0 0 0
1 53 1 0 0 0 0
2 16 1 0 0 0 0
2 62 1 0 0 0 0
3 27 2 0 0 0 0
4 29 1 0 0 0 0
4 65 1 0 0 0 0
5 29 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 17 1 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 30 1 0 0 0 0
8 9 1 0 0 0 0
8 16 1 0 0 0 0
8 31 1 0 0 0 0
9 13 1 0 0 0 0
9 14 1 0 0 0 0
9 32 1 0 0 0 0
10 15 1 0 0 0 0
10 18 1 0 0 0 0
10 33 1 0 0 0 0
11 14 1 0 0 0 0
11 34 1 0 0 0 0
12 15 1 0 0 0 0
12 35 1 0 0 0 0
12 36 1 0 0 0 0
13 19 1 0 0 0 0
13 21 1 0 0 0 0
13 22 1 0 0 0 0
14 37 1 0 0 0 0
14 38 1 0 0 0 0
15 39 1 0 0 0 0
15 40 1 0 0 0 0
16 20 1 0 0 0 0
16 41 1 0 0 0 0
17 42 1 0 0 0 0
17 43 1 0 0 0 0
17 44 1 0 0 0 0
18 23 1 0 0 0 0
18 25 1 0 0 0 0
18 45 1 0 0 0 0
19 20 1 0 0 0 0
19 26 2 0 0 0 0
20 46 1 0 0 0 0
20 47 1 0 0 0 0
21 24 1 0 0 0 0
21 48 1 0 0 0 0
21 49 1 0 0 0 0
22 50 1 0 0 0 0
22 51 1 0 0 0 0
22 52 1 0 0 0 0
23 28 1 0 0 0 0
23 54 1 0 0 0 0
23 55 1 0 0 0 0
24 27 1 0 0 0 0
24 56 1 0 0 0 0
24 57 1 0 0 0 0
25 58 1 0 0 0 0
25 59 1 0 0 0 0
25 60 1 0 0 0 0
26 27 1 0 0 0 0
26 61 1 0 0 0 0
28 29 1 0 0 0 0
28 63 1 0 0 0 0
28 64 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
5283996
> <PUBCHEM_CONFORMER_RMSD>
0.8
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
11 0.28
13 0.14
16 0.28
19 -0.28
2 -0.68
20 0.14
24 0.06
26 -0.14
27 0.49
28 0.06
29 0.66
3 -0.57
4 -0.65
5 -0.57
53 0.4
61 0.15
62 0.4
65 0.5
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 25 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 29 anion
5 6 7 10 12 15 rings
6 13 19 21 24 26 27 rings
6 6 7 8 9 11 14 rings
6 8 9 13 16 19 20 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
29
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
9
> <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>
0050A09C00000001
> <PUBCHEM_MMFF94_ENERGY>
94.3565
> <PUBCHEM_FEATURE_SELFOVERLAP>
66.123
> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18411425003457977188
11524674 6 16343698846489150055
11578080 2 14563679745023058517
11963148 33 18334286579058239643
12011746 2 18260546714922019174
12107698 1 18409728443878196344
12166972 35 18201719556806857120
12236239 1 17703788145752134001
12403259 415 18337096917323512669
12422481 6 18131631162914692263
12616971 3 18130498708908796453
12788726 201 18335975368461011041
13533116 47 18130784590311397768
13685833 64 18410293601101708426
13782708 43 17168416057011308707
14170010 4 18410290333106616168
14341114 176 18408602560987471743
14856354 85 17060335250123382509
15131766 46 14187568712120701762
15183329 4 18342450444208446311
15238133 3 17203615878672056193
17349148 13 17489585679811530932
18608769 82 18187366570593226035
20105231 36 18336557057251691003
21150785 3 14562533990036001475
21267235 1 18411984646054316036
21781051 124 18189071926366417983
221357 26 18412259519882713380
23522609 53 18198369353683697017
23559900 14 18336258028721724056
23569917 315 18059858406972280303
3004659 81 18334850632268551117
3178227 256 18409735053811934979
335352 9 18412822495574069679
34797466 226 16370734720719421870
350125 39 18341612594530586757
3545911 37 18407755949744925759
4073 2 18188491405379925386
4093350 32 16845293873885711832
4340502 62 16877937248199512354
46194498 28 17530962505846943940
465052 167 18411138030390358207
484989 97 18114473365093353523
5104073 3 18341039714612810464
59755656 215 18409727339786836302
> <PUBCHEM_SHAPE_MULTIPOLES>
567.46
16.28
2.22
1.24
12.16
0.7
-0.27
-5.07
-0.41
-1.14
0.2
0.37
-0.17
0.04
> <PUBCHEM_SHAPE_SELFOVERLAP>
1203.499
> <PUBCHEM_SHAPE_VOLUME>
314.3
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$