70682640 -OEChem-05062403013D 60 62 0 0 0 0 0 0 0999 V2000 -0.9651 0.4451 -0.7415 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0870 -2.5938 -0.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8648 1.5802 1.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 1.2338 -0.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1064 -3.2328 -0.4396 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5163 -3.5720 -0.3378 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1004 2.1585 -0.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1085 -0.4254 -0.6389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -1.4378 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2333 -0.0750 -0.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4115 0.2623 -0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0013 -1.7589 -0.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3539 -2.3655 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 -1.9109 -0.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7384 1.2340 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2927 0.8255 -0.8348 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3242 -0.0722 -1.6756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6066 0.3570 -0.8172 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8611 -1.0083 -0.6834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 1.8713 0.2160 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8907 1.5370 -0.7845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5638 0.5652 -1.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -2.7552 0.9971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2995 1.3870 2.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4360 2.5504 -0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1912 1.4108 -1.3740 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5786 -3.7096 1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1033 1.1577 3.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7539 3.1171 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4601 1.9124 -0.7687 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7671 -3.4017 1.6210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 0.0482 4.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0409 3.5118 1.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2968 1.1540 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 1.8784 -0.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0845 -0.8164 -2.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8873 -1.3679 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2393 2.6362 0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2328 0.2965 -2.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6987 -1.7907 1.4477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5918 -3.1753 1.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 0.5433 2.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 2.2918 2.9426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2976 -3.7625 -0.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7570 2.5493 0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0106 3.1784 -1.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0891 0.3380 -1.1637 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2302 1.5619 -2.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 -4.7144 0.7059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6421 1.9475 3.5072 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5181 3.2143 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7119 2.9574 -0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5587 -4.1418 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 -2.4142 2.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9880 -0.0577 4.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 -0.7692 4.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0187 3.9179 1.4722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3147 3.4382 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2058 1.5786 0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0943 0.1056 0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 12 1 0 0 0 0 2 23 1 0 0 0 0 3 15 1 0 0 0 0 3 24 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 14 1 0 0 0 0 5 44 1 0 0 0 0 6 13 2 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 16 2 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 18 19 2 0 0 0 0 19 37 1 0 0 0 0 20 21 2 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 29 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 31 2 0 0 0 0 27 49 1 0 0 0 0 28 32 2 0 0 0 0 28 50 1 0 0 0 0 29 33 2 0 0 0 0 29 51 1 0 0 0 0 30 34 2 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 32 56 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 M END > 70682640 > 1.2 > 1 4 13 5 16 14 7 15 8 11 6 12 2 10 9 3 > 52 1 -0.16 10 0.08 11 0.03 12 0.09 13 0.47 14 0.08 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.42 24 0.42 25 0.42 26 0.42 27 -0.29 28 -0.29 29 -0.29 3 -0.36 30 -0.29 31 -0.3 32 -0.3 33 -0.3 34 -0.3 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 44 0.45 49 0.15 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.36 8 0.05 9 0.09 > 13 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 31 hydrophobe 1 32 hydrophobe 1 33 hydrophobe 1 34 hydrophobe 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 6 1 8 9 10 12 13 rings 6 11 15 17 20 21 22 rings 6 9 10 14 16 18 19 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0436881000000001 > 111.2038 > 71.084 > 10165383 225 18410293605861497589 10670039 82 18337383937735823781 1200032 147 18261120621385115681 12047536 79 16662319587269415469 12156800 1 16773241656972792170 12597179 24 16877947157211479130 12788726 201 17703515411044557104 13140716 1 18262514789550208295 13540713 5 18337377272015528839 13911987 19 16842499026912815540 14028597 1 18201173117303742986 14347329 18 18413102875403340841 15238133 3 17773024268736708473 15927050 60 18263077868347860790 16992727 255 18412550924692632380 18608769 82 18268435805815853039 20642791 178 18337097986839090659 21133410 62 17772209535591488169 23559900 14 18199466748340216108 23569943 247 16661741347163290328 244849 19 17169292371962369690 3411729 13 18334293133129957542 3633792 109 18342183224803178220 508180 173 16271923784380407313 5104073 3 18260553273870142091 5252454 2 18411693258752373349 5265222 85 18047196534345356100 5385378 56 18187929439406115700 57527295 17 17775276154365285735 6086070 43 17775272864584022593 6669772 16 15719657832758887296 70251023 43 9620109913381486797 7226269 152 18130231561948506472 9896288 288 18263370346666650451 > 658.62 16.21 4.46 2.44 3.82 3.03 -3.83 -17.82 4.92 -2.05 -0.96 0.92 -0.59 -3.11 > 1401.899 > 364.4 > 2 5 10 $$$$