24871448 -OEChem-05072415363D 65 70 0 1 0 0 0 0 0999 V2000 0.5383 0.9546 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0837 -0.4721 1.8047 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8821 -2.0556 -2.6056 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6892 2.7916 0.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 -1.8208 0.9820 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3438 0.5144 1.3133 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7470 3.0513 -0.4751 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9489 0.8711 1.2943 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2151 -3.8208 0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4613 0.2433 -0.9179 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5144 -1.1777 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4000 -2.8383 1.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3273 -1.4543 0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2611 1.6597 1.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7525 -3.7126 -0.8879 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1674 1.5107 2.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8215 0.8990 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 1.5284 0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 -2.2872 -1.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7256 -3.5217 0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9757 -5.2557 1.0774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4727 0.7357 1.9786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7096 0.8288 -1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5932 1.3952 2.7826 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5038 2.0886 0.4272 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8921 0.6056 2.6750 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 2.0146 -0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 1.3869 -1.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6886 1.6068 0.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4874 -0.6767 0.6201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6865 2.5868 -0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0757 1.0681 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9541 -0.3126 -0.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5006 1.7211 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2510 -1.1132 -1.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 0.9303 -3.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6832 -0.4732 -2.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0543 0.3109 -1.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3716 -3.2023 1.5656 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8381 -2.7925 2.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0348 2.7309 1.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7543 1.3395 2.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 -4.0974 -1.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4088 -4.3082 -1.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 1.5328 3.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 2.5452 1.7958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9786 -2.5134 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0682 -3.6106 1.7209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3090 -4.2279 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2877 -5.3655 2.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9157 -5.5267 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5385 -5.9828 0.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -0.2959 2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7535 0.6860 0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 0.3355 -2.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 2.4276 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3036 1.4496 3.8391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8076 2.5870 1.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 -0.3981 3.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6696 1.1235 3.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6573 1.3214 -2.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5960 2.7998 -1.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1565 -2.1919 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1450 1.4017 -3.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9282 -1.0639 -3.8454 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 8 1 0 0 0 0 2 13 1 0 0 0 0 3 19 2 0 0 0 0 4 29 2 0 0 0 0 5 30 2 0 0 0 0 6 26 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 3 0 0 0 0 8 14 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 17 1 0 0 0 0 10 38 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 18 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 22 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 28 2 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 2 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 28 61 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 32 33 1 0 0 0 0 32 34 2 0 0 0 0 33 35 2 0 0 0 0 34 36 1 0 0 0 0 34 62 1 0 0 0 0 35 37 1 0 0 0 0 35 63 1 0 0 0 0 36 37 2 0 0 0 0 36 64 1 0 0 0 0 37 65 1 0 0 0 0 M END > 24871448 > 1 > 1 25 52 56 54 9 38 7 49 14 45 17 11 12 53 35 23 41 10 21 27 19 29 34 48 55 2 50 20 16 8 18 51 40 43 31 6 13 24 60 5 47 58 33 3 22 46 42 15 57 4 30 32 26 44 37 39 28 59 36 > 38 1 -0.56 10 0.56 11 -0.12 12 0.14 13 -0.06 14 0.14 15 0.06 17 -0.14 18 -0.14 19 0.49 2 -0.36 23 -0.15 25 -0.15 26 0.3 27 0.07 28 -0.15 29 0.54 3 -0.57 30 0.54 31 0.48 32 0.09 33 0.09 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 5 -0.57 55 0.15 58 0.15 6 -0.42 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 7 -0.56 8 0.56 > 6.4 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 3 9 20 21 hydrophobe 5 6 29 30 32 33 rings 6 1 2 8 10 11 13 rings 6 1 8 10 14 17 18 rings 6 17 18 23 25 27 28 rings 6 32 33 34 35 36 37 rings 6 9 11 12 13 15 19 rings > 37 > 1 > 1 > 0 > 0 > 0 > 1 > 5 > 017B821800000001 > 85.4226 > 67.501 > 10169797 241 16987981934053883115 10319688 77 17469591919786078594 10764073 3 15213560309641944072 10928967 22 16845281762167446167 10974685 15 16734416934701495035 11007060 377 17986956443532332816 11049842 53 13768217025463979049 11135926 11 18410863161194564553 11434127 23 18340493369377124717 11488393 25 18261951826416076578 11672396 43 12757720901918048401 11720765 8 17463956969896090747 11991303 11 18120383313676292318 12422481 6 17167856487444756838 12539747 167 17827345893905221290 13257819 101 17676491687166131088 13636023 20 18059572447706404704 13782708 43 13830132780398698204 14190465 44 17983858071954168928 14955137 171 9151180822637967530 17809404 112 17967816037978526871 17852330 134 18118678816570174605 19304671 126 17461135696706580693 19315092 285 17986363691085375967 20775530 9 17489294335765111765 21223535 225 17171789260259871349 21927370 108 9727092953558200516 22393880 68 17632293480377901297 24204213 148 17416661649374014758 24941158 1 17968373420900471887 2838139 119 16805886319962084916 312425 83 18043236960787297533 32027 91 17751352876957364387 354706 35 18339630205789926319 404807 78 17902503015828201739 44802255 64 17897461703616776284 504843 32 17970356021371124450 5081480 168 17461170855013023967 57527295 17 18202558480764181737 6691757 9 18199205052083581712 6700243 42 15506369052185666963 > 722.13 15.6 4.68 2.91 6.3 6.64 -0.39 -12.75 -8.91 -7.74 0.75 3.91 -0.52 -1.54 > 1605.423 > 381.1 > 2 5 10 $$$$