70631365 -OEChem-05052419323D 37 38 0 0 0 0 0 0 0999 V2000 3.4951 -1.1671 0.8654 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7933 0.6849 -0.3955 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6339 -1.0651 0.7961 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2658 1.0525 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 1.1831 1.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4271 0.8083 -0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0727 -0.0394 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1323 -1.0441 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6905 1.9517 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 0.0311 1.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6560 1.8296 -0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8518 -0.0911 0.8507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6118 0.1935 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7024 -0.2664 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4878 -0.7890 -0.7637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3587 0.6131 -0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 -0.3190 -1.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4452 -1.9432 0.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2312 -1.6236 -0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8156 1.0421 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 2.2074 0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9589 -0.0875 -1.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3984 0.9763 -0.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2404 -1.0048 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8035 -2.0610 -0.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2802 2.7510 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9290 -0.6737 1.8978 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0917 2.5367 -1.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 -0.9068 1.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1328 1.3783 -1.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8621 0.2066 -0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2173 -1.5280 -0.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4215 -0.8594 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3123 1.6325 -1.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -0.0295 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -2.9471 0.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8651 -2.3668 -1.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 13 1 0 0 0 0 3 18 2 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 16 2 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 M END > 70631365 > 0.8 > 1 41 38 18 27 36 22 15 3 16 35 31 26 32 13 21 9 40 19 17 23 37 39 11 24 8 20 7 25 12 14 4 29 30 34 6 10 28 33 2 5 > 26 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.17 14 0.57 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.55 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.37 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.14 5 0.29 6 0.12 7 0.06 9 -0.15 > 6 > 6 1 1 acceptor 1 15 hydrophobe 1 2 donor 1 3 acceptor 6 3 13 16 17 18 19 rings 6 4 6 9 10 11 12 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0435BFC500000001 > 45.6461 > 30.446 > 10 15 11815895677882286255 105312 117 14201401577335486707 106641 1 12535336922419703189 10730089 173 11602537619982161174 11046707 91 18343865515478267105 11315181 36 17917712396422384697 117890 112 11602543130846889494 12403259 118 13686304590674747795 12555020 224 18113058250567800450 12596602 18 13398633844250738862 12633257 1 14907898344752301671 12670543 26 17240479187319511732 12892183 10 12103301425209390037 13288520 33 18201720643675811873 13583140 156 15841268134405155425 13668630 136 18341894103761593126 13782708 43 17917152694155439654 13862211 1 18408322168886072498 13914758 101 15140951817666527964 14251732 16 18202561805016329032 14251752 14 16877936114713293438 14508225 48 18040716974088145852 14576447 43 18334853930982789194 14729087 3 13045947928237406806 14849402 71 11959144464409032962 15048467 5 11169912788454019078 15183329 4 17022896844015191346 15188451 53 15625929998382460487 15716309 27 16702302351821586062 15880784 105 17632295708985555394 17780758 139 15339122351374867343 17834072 8 17821727238745873159 17870717 6 18335135406545029703 18222031 100 18408599262859095168 18769570 83 11818992980889768046 18927931 339 17989212533854186021 193927 3 18131080358727883143 19784866 240 18412828018991767149 200 152 18335139782367702553 20281389 69 10809344451415760926 20621476 66 8502651519856409126 21054139 6 18408886235504974114 21065199 12 11815355831312129253 21150785 3 15791737433307464410 21267235 1 18334861649708894107 21623969 137 16200156461343276638 21637258 2 17846491539175110876 221490 88 17970915689937447721 22224240 67 11959728279022803941 22393880 68 17895181251712132451 23198884 109 14923942340608949959 23379529 103 17975137861902222579 23402539 116 18335986389215119216 23402655 69 17385718063262424373 23559900 14 18339073912313289505 25122255 55 18060147522135965182 270888 7 11531019873775316031 2838139 119 13479134609706182414 2916195 48 10665233661127842798 293599 30 7781517014384422836 3004659 81 18187359952053572597 3009799 131 17385439925696874956 351380 3 18272087223158459735 559249 180 18343302553272777629 5718773 13 17488731428577053327 636775 72 10665528352484769766 7062679 117 18411140221034487298 7062679 6 8502372243718402594 7226269 152 11169912788396516846 7495541 125 17060053774682759976 > 375.18 15.77 1.77 1.13 19.72 0.03 -0.01 -9.84 -5.29 -1.37 -0.12 -0.75 -0.04 -0.35 > 785.019 > 210.4 > 2 5 10 $$$$