53377433 -OEChem-05092402273D 39 41 0 0 0 0 0 0 0999 V2000 1.9584 -2.7751 -0.1891 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2527 -0.3932 0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4728 -0.6518 0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3880 1.6736 0.0690 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1663 1.0178 -0.2723 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1418 -0.3239 -0.1055 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5236 -0.6776 -0.0354 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3009 -0.5846 -0.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8779 0.4831 -0.2508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0256 -1.1339 -0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5243 0.6758 -0.7607 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3662 -1.3111 0.3257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8127 1.2097 -0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 -0.7774 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2679 -2.4904 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2164 -1.0809 -0.1016 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5413 1.3674 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3531 0.4437 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8502 0.7660 0.4680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 0.6380 0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5239 0.7539 0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3495 1.8506 0.2206 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6703 1.3449 0.2726 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5577 -0.0248 0.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7109 1.2591 -1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2281 -2.2881 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9724 2.1927 -1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 -1.3972 0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2451 1.9413 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4223 -3.3192 -0.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3525 2.3074 0.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6115 1.5904 -1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1976 -1.4395 -0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8138 0.5494 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6771 1.4596 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0680 -0.1703 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0431 2.8867 0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5895 1.9081 0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2724 -0.8347 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 21 1 0 0 0 0 2 24 1 0 0 0 0 3 18 2 0 0 0 0 4 20 2 0 0 0 0 5 9 1 0 0 0 0 5 18 1 0 0 0 0 5 29 1 0 0 0 0 6 10 1 0 0 0 0 6 16 2 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 11 25 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 30 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 24 2 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 M END > 53377433 > 0.8 > 1 20 6 17 7 25 12 11 13 8 21 10 28 24 22 9 26 15 14 19 16 4 27 3 2 5 23 18 > 33 1 -0.08 10 0.17 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.11 16 0.44 17 0.06 18 0.57 2 -0.28 20 0.71 21 0.05 22 -0.15 23 -0.15 24 -0.01 25 0.15 26 0.15 27 0.15 28 0.15 29 0.37 3 -0.57 30 0.15 33 0.37 37 0.15 38 0.15 39 0.15 4 -0.57 5 -0.55 6 -0.57 7 -0.49 8 0.05 9 0.12 > 7 > 9 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 1 6 10 15 16 rings 5 2 21 22 23 24 rings 6 8 9 11 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 032E799900000001 > 46.7177 > 45.671 > 10 15 18113618984275541537 10050765 1 18122907517016022645 10165383 225 18413387639818032800 10299344 5 7997971288390996972 10411042 1 17763746495497498230 106641 1 17313106366845656593 10670039 82 14261359020852183515 10835480 77 18262513681738686037 11638347 137 16732981998827523768 11724838 91 18260546749192327263 12838862 33 18340751702812081448 13402501 40 18409164420330871436 13668630 136 10737281338002174144 13673619 4 10375871878958709947 13685833 64 8502654809452899398 14178184 131 11242555323053731041 14251764 18 18259983794648324964 14251764 46 18410575084663091913 14428016 86 18343023272280660610 14933364 13 18408322198861016728 15183329 4 11240004442964352847 15475509 35 16299219104689690698 15690457 1 12396302573555503289 15706992 2 17703523134165979777 15728490 51 18343017827280605071 15840311 113 17894635881614119148 16087824 20 18411138039872453308 1768 124 13045939101441778216 17980427 23 17895477041261447295 18006028 8 7925914781159357406 18335252 114 18202276996586028692 18335252 98 18412548721975419411 18608769 82 18410855494994347963 19611394 137 17968671539397291601 20157964 124 18273216374920041446 20281389 69 18260544520325924476 20505436 4 18131625681978124215 20554085 129 17703214179762091218 20721686 124 17704077274920347366 21033648 29 18269543001118789032 21150785 3 15339119039822947057 21585482 111 18267024951751041473 21792938 169 18057308514399638454 22224240 67 18260829306448126731 22956985 138 12903478601726246984 24771293 8 18335141969455797733 249057 3 14907892803790893601 2838139 119 18340759408215266052 306946 40 17531235125518981629 335352 9 18412263948579279094 3411729 13 18335137571108872314 3545911 37 18408884031874936886 4073 2 18186525435766681882 4093350 32 17417816097796319422 4325135 7 18342453755918336575 4340502 62 17167861954764194818 445580 126 18341889680335220050 5104073 3 18042973073569457699 5385378 56 18410008798311859794 54076057 127 18059304175496130575 5758199 1 18413389830536235851 59682541 35 18186806894211674617 59755656 520 18410003369051347638 9953998 17 18040719178107111307 > 465.21 24.08 2.15 0.71 7.43 1.13 -0.03 -14.89 4.49 -1.54 -0.1 0.34 -0.02 0.56 > 992.436 > 259.7 > 2 5 10 $$$$