60167813 -OEChem-04252403553D 58 61 0 0 0 0 0 0 0999 V2000 -2.1775 -4.1908 -1.2936 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6940 -0.2484 0.3544 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7252 -2.8635 0.6245 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 -1.0391 0.5102 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4106 1.2850 -1.6099 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0774 -1.1198 -1.0120 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0498 -1.2481 0.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9202 -0.5573 2.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9486 -1.9384 -0.0491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9032 0.4214 1.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9367 -0.9586 -0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0988 -2.2499 1.6319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9431 0.3004 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9379 0.4160 1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8543 -2.2669 0.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2270 0.7458 -1.2410 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1688 0.9656 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5488 -2.9746 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3161 -0.5325 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3107 1.8486 -1.4265 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2570 1.9265 -0.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7266 0.7774 0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3531 1.3811 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6633 -2.3452 -1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9600 2.5205 -1.1224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9120 2.4358 -2.7157 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6695 3.1846 0.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6088 0.8863 1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5518 3.2936 1.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0214 2.1444 1.8786 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4665 -0.4748 0.4636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4805 -1.3103 2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2881 -0.0188 2.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 -2.3918 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5083 -2.7505 0.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 0.8336 2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3588 1.2636 0.9498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3948 -0.2384 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6088 -1.5326 -1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5142 -1.7703 2.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6729 -3.0351 2.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3986 -3.7268 0.2036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7768 0.0718 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 0.7036 -2.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9599 1.0628 1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0670 0.8091 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2954 1.8157 -0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2724 -2.8234 -2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0608 3.6005 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2597 2.3664 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5083 2.0947 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0963 3.5122 -2.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8635 1.9493 -2.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2322 2.2815 -3.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3189 4.0952 -0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9848 0.0009 1.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8732 4.2731 1.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7083 2.2293 2.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 3 42 1 0 0 0 0 4 15 2 0 0 0 0 4 19 1 0 0 0 0 5 16 1 0 0 0 0 5 23 2 0 0 0 0 6 19 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 16 2 0 0 0 0 14 17 2 0 0 0 0 14 43 1 0 0 0 0 15 18 1 0 0 0 0 16 44 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 18 24 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 27 2 0 0 0 0 22 28 2 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 28 30 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 60167813 > 1.2 > 1 80 11 61 30 40 70 26 57 38 73 15 36 74 85 72 45 54 32 81 62 41 50 42 37 82 63 10 64 67 25 83 6 78 56 43 53 33 34 75 3 29 8 68 19 52 39 46 58 47 7 76 24 13 44 23 86 51 49 16 22 18 14 60 2 79 5 69 48 71 28 4 55 17 84 66 20 31 65 9 77 27 12 35 59 21 > 34 1 -0.19 10 0.37 11 0.37 12 0.37 13 0.1 14 -0.15 15 0.41 16 0.16 17 -0.15 18 0.19 19 0.62 2 -0.84 20 0.14 21 -0.14 23 0.16 24 0.16 27 -0.15 28 -0.15 29 -0.15 3 -0.87 30 -0.15 4 -0.62 42 0.4 43 0.15 44 0.15 45 0.15 47 0.15 48 0.15 5 -0.62 55 0.15 56 0.15 57 0.15 58 0.15 6 -0.62 > 7.2 > 10 1 2 cation 1 3 donor 1 5 acceptor 3 20 25 26 hydrophobe 3 3 4 15 cation 3 4 6 19 cation 6 2 7 8 9 10 11 rings 6 21 22 27 28 29 30 rings 6 4 6 15 18 19 24 rings 6 5 13 14 16 17 23 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0396168500000001 > 102.2835 > 50.887 > 10087517 78 18262513801517273900 10165383 225 18130795534167370491 105312 117 18202566168096537718 10670039 82 18335133237285767362 10764073 3 12102704481112476917 10864689 126 18267304219072110628 10871710 139 18261101981316325535 11475781 23 17988647377020979536 11578080 2 17987535752731107758 12895837 130 18338808891493264216 13761468 95 18191591839476736972 13828863 39 18265623083030658657 14068700 675 18197208372847152927 14114211 80 18057894533032836265 14251764 75 18126010356157572073 14279260 333 17417257512004203082 14347329 18 18411698807738927914 14395042 24 18116169921127084635 14675019 173 17480572085647321639 14765038 42 18340218387885219409 14840074 17 17894918425198987413 15021287 119 17242708932972395090 151778 21 17981887445856715499 15289351 153 17973728271717949724 15348495 7 11746927716515126382 15513586 35 17751939148483014876 15575132 122 18040427772559584869 15604295 49 18195247953060285556 15876981 60 18190459565532336286 16126227 98 18272941492443823953 16992828 155 18114454574590698885 19315092 285 14346665794107710545 21033650 10 18341893043310970338 21302155 148 18187085005786348300 22393880 68 17632574994067378794 23569914 152 16696700147321556572 24771750 20 17916032256914728727 2838139 119 18040152942525216528 3418910 222 17464264099324156188 3552219 110 17606131821208614307 3610482 184 18188787140296372502 392239 28 16443928131532689025 397830 11 11530767059283864910 4098825 35 18272658900807322782 469060 322 17603587422351895735 484985 159 12175615231147519901 50677037 204 17896319310825248556 5252454 2 18339353059575364281 5283173 99 18201154451438586768 57527293 21 18118403948365878307 57527585 103 16664582699292884633 581034 39 18408038516160807766 6034566 193 18265606577619195637 6700243 42 17550430583414604222 7808743 9 18410573968029676074 > 585.21 15.85 4.18 1.96 30 1.62 0.25 -11.62 -0.1 -6.42 1.04 -1.09 -0.65 -2.21 > 1258.794 > 321.9 > 2 5 10 $$$$