6300 -OEChem-04162408273D 50 53 0 1 0 0 0 0 0999 V2000 4.9941 -0.9480 -0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5388 -0.0842 1.3961 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5592 -0.4914 -0.1866 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7511 0.7455 0.2609 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3749 0.8392 -0.4112 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4551 -0.4411 -0.0539 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9080 -0.2380 0.5558 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7633 -1.7420 0.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7328 1.8981 0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3416 -1.7377 -0.3725 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1090 1.2945 0.4105 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9052 -0.4001 -0.6672 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3713 2.1131 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8075 -0.5422 -1.7232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7683 2.1788 -0.5931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5473 0.9308 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9237 -0.6382 2.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8973 -0.5078 -2.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 -1.5817 -0.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7100 1.0244 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 -1.4941 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4657 -0.1779 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 0.6753 1.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5099 0.8959 -1.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5781 -0.4345 1.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6625 -1.7997 1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2899 -2.6517 -0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5007 2.7419 0.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7227 2.2718 -0.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3971 -1.8969 -1.4536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 -2.6087 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 1.5309 -0.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5046 1.7393 1.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1897 3.0017 -0.2966 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4455 2.1537 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8865 -0.5374 -2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4102 0.3011 -2.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3479 -1.4571 -1.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7016 2.2960 -1.6808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2738 3.0778 -0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8899 -0.3833 2.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1425 -0.1453 2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8185 -1.7223 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9063 -0.3718 -2.6195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2570 0.2427 -2.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5474 -1.4895 -2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3616 -2.5813 -0.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 -1.8964 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 1.9835 0.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4221 -2.3805 0.8071 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 48 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 21 2 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 M END > 6300 > 0.6 > 1 > 14 1 -0.68 12 0.28 15 0.14 16 -0.28 19 -0.29 2 -0.57 20 -0.14 21 -0.14 22 0.54 47 0.15 48 0.4 49 0.15 50 0.15 7 0.28 > 1.4 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 5 3 4 7 9 11 rings 6 12 16 19 20 21 22 rings 6 3 4 5 6 8 10 rings 6 5 6 12 13 15 16 rings > 22 > 6 > 0 > 0 > 0 > 0 > 1 > 3 > 0000189C00000001 > 77.869 > 35.622 > 11089746 13 15410890743309572762 11132069 177 18273208699079831485 11796584 16 15647049396027124635 12236239 1 17846776334747188279 12251169 10 18341618122606774641 12403259 415 18343576335704962224 12403814 3 18342731927843637229 12553582 1 18409443682940105524 12633257 1 18335990839249631203 128620 24 16443062815744147428 13140716 1 18339360893411173419 13214271 11 18412259532698842399 13221675 6 18413107234261720791 13224815 77 18409724079943328348 13583140 156 17313922204631540118 13675066 3 17988922275453109538 14178342 30 18195242209575141992 14223421 5 18336827472628728255 14341114 176 18335424560437826056 14341114 328 18408606988998605235 14790565 3 17760095407295133276 15196674 1 18411136965185610712 15209289 33 18186802469604296242 15209294 21 17775007894871108123 15375462 189 18186514406152865874 15788980 27 16950276312919215559 16945 1 18338510833457581948 17349148 13 17240485792921262522 1813 80 17313111856098470687 18186145 218 18260539035557417254 19050596 39 18408885152613676171 19141452 34 18130791183191620735 19784866 170 18341337725392756559 200 152 18270103730352546159 20028762 73 18127133189679921863 20261772 1 18342737424853156346 20739085 24 18336273426222204412 21033648 29 17203038587337407161 21267235 1 18409457976554525122 21421861 104 18115587032906846650 21637258 2 15936697077295842195 22182313 1 18127975204504471308 23184049 59 18202289108462082941 23503953 91 18060697316477535713 23557571 272 18342464694530061340 23559900 14 18268994176801256950 2748010 2 17981599369203761878 2838139 119 15122397485833248777 296302 2 14189573052613102667 34934 24 18411412891660557029 350125 39 18410859867371801624 5104073 3 18340203089232096034 633830 44 18343579672699106270 6786 2 11435729366808091341 7097593 13 17608637319706730242 9709674 26 18268988700327408606 > 441.01 9.43 2.04 1.37 1.34 0.53 0.22 -1.07 -3.81 0.08 0.07 -0.07 -0.31 0.06 > 952.264 > 241.3 > 2 5 10 $$$$