101989 -OEChem-05122416213D 50 53 0 1 0 0 0 0 0999 V2000 -4.4684 0.2882 1.6122 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0076 -0.4760 0.2616 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4479 -0.4348 -0.3349 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8955 0.6889 -0.2947 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2691 0.5865 0.3695 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0415 0.9749 -0.0128 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9806 -0.7415 0.0275 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7091 -1.8608 0.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2407 2.0538 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 2.1153 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1658 -1.8640 0.6775 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3523 -1.4961 0.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5156 1.1134 -0.4307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 1.6599 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4256 -0.7227 -1.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8353 -1.3727 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3876 0.0326 0.2100 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3362 -0.4258 0.6070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1822 -1.0203 -1.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5438 0.9014 0.6261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0997 -0.2896 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0181 0.5807 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0725 0.6024 1.4584 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 1.0961 1.0814 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6962 -2.2229 -0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1511 -2.5982 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8319 2.8458 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2294 2.2713 1.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6261 3.0817 -0.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1805 2.0850 -1.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1601 -1.7491 1.7694 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6222 -2.8408 0.4752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 -1.4077 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0213 -2.5090 0.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8801 2.0994 -0.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6121 1.0741 -1.5212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1445 2.5403 0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4371 1.9650 -0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 -0.0541 -2.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -1.7478 -2.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4123 -0.6158 -2.3172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 -1.6546 -1.0694 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4006 -2.0963 0.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4056 0.1031 -0.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0746 -1.1660 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 -0.2110 -1.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7666 -1.9374 -1.6236 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 -1.1524 -2.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4662 1.3716 0.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0485 -0.3885 2.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 50 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 21 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 20 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 M END > 101989 > 0.6 > 1 > 9 1 -0.68 14 0.14 17 0.28 18 -0.29 20 -0.29 45 0.15 49 0.15 50 0.4 7 0.14 > 1.8 > 6 1 1 acceptor 1 1 donor 5 5 7 14 18 20 rings 6 2 3 4 6 9 10 rings 6 2 4 5 7 8 11 rings 6 3 6 12 13 16 17 rings > 20 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 00018E6500000001 > 69.3909 > 30.544 > 10498660 4 18335698321468838740 10618630 7 18334856116978704916 10967382 1 18408881836998955496 11132069 177 18408885139823537837 11552529 35 17560515226696903831 12011746 2 18408599250084631903 12236239 1 17988921184969272679 12251169 10 18411986871132192513 12403814 3 18272079505144160533 12553582 1 18333739013365195197 12596599 1 18129959930340811379 128620 24 17530684307497268786 13140716 1 18264211498609487937 13214271 11 18411130359779071791 13221675 6 18412259523607793231 13224815 77 18410569587120783782 13296908 3 18341892978659184630 13675066 3 18342454863286688544 14178342 30 18120362173731652216 14223421 5 18191583060272803310 14252887 29 18272939310373291286 14289901 80 15792012229609828164 14787075 74 18338234997773060680 14790565 3 18120100743051385308 15196674 1 18409444791025817544 15209294 21 18060147509583171281 15309172 13 18410012122157409555 15375358 24 18408317791623262347 15536298 74 18342739611223488654 15848702 151 18060426798036451599 16945 1 18194682570656071908 17349148 13 17312822675739544626 1813 80 17167868564612978509 18186145 218 18341615893149664814 18785283 64 17752502098620903013 19141452 34 18272653471868323439 200 152 18272076237064393039 20510252 161 18271524191416212545 20645477 70 18272926085873718238 21267235 1 18408891736708987059 21421861 104 17897155836798138250 21637258 2 15647061520936156929 22854114 111 18334573521242253314 22854114 59 18408323289218214203 23184049 59 18273218590526690285 23402539 116 18340193185554598766 23463225 33 18335419071153201501 23557571 272 18413111649873222836 23559900 14 18266733593895456666 2748010 2 18410283710013779924 2871803 45 18334569131643265038 296302 2 17632292389091795172 335352 9 18120931711547291852 34934 24 18410002217994200533 350125 39 18335700495407813242 474 4 18337951315610564216 5104073 3 18410290319752021979 633830 44 17988929924958805447 69090 78 18131626789983960958 7097593 13 17320969850543053083 7495541 125 15936985140019291161 9709674 26 18410576184370307798 > 405.72 8.55 2.09 1.11 0.55 0.28 0.29 0.07 -1.91 -0.2 0.03 0.22 -0.21 0.25 > 865.602 > 225 > 2 5 10 $$$$