46829236 -OEChem-03282409283D 32 34 0 0 0 0 0 0 0999 V2000 -0.0347 2.2945 1.2782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3193 0.2291 0.1664 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7075 1.4513 0.1395 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 0.6015 -0.7803 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4618 0.9921 -1.0596 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7520 0.3367 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2700 -1.0844 0.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 1.3608 0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5798 -0.7035 0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1287 -1.8708 -1.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3068 1.4807 -0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9817 -1.5701 1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9626 -0.5999 0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6990 -3.1429 -1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6895 1.5844 -0.7155 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5521 -2.8422 1.1687 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5175 0.5441 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -3.6286 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6193 2.4459 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 2.1214 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -1.6000 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4150 -1.5042 -1.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6820 2.2970 -0.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0950 -0.9742 2.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6079 -1.4075 0.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5908 -3.7544 -1.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1216 2.4735 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1050 -3.2210 2.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5941 0.6250 -0.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8550 -4.6190 -0.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4144 3.2568 1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 2.6404 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 5 20 1 0 0 0 0 6 9 2 0 0 0 0 6 11 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 9 13 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 2 0 0 0 0 11 23 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 17 2 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 17 1 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > 46829236 > 0.6 > 1 26 21 6 9 7 3 10 4 5 14 27 19 15 20 16 8 31 25 17 30 28 12 32 11 2 18 23 24 33 22 13 29 > 32 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.3 2 -0.29 20 0.08 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.56 30 0.15 31 0.15 32 0.15 4 -0.42 5 -0.23 6 0.12 7 0.12 8 0.64 9 -0.15 > 4 > 4 1 1 acceptor 5 3 4 5 19 20 rings 6 6 9 11 13 15 17 rings 6 7 10 12 14 16 18 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02CA8EB400000001 > 88.9631 > 20.298 > 107951 10 17824278188139387126 10922049 32 18337115686335286150 1100329 8 18410289199241083602 11322862 65 18123474053177277278 11578080 2 16517358873611855855 12035759 4 18127986212669115692 12532896 13 18194677305332096080 12553582 1 17619642280344885635 12592029 89 18407760343596696746 12644460 14 18340216189483715523 12730499 353 18410579496475557465 12788726 201 17472127857587449434 13004483 165 17181073441501908963 13257819 37 17971779880016990886 133893 2 18044959882201016976 13464514 151 18336273331827512105 13681431 1 18124595275711902834 14181834 199 18189618232988757967 14251751 93 18199749318053584751 14508225 48 17403730056442761846 14943834 7 17840603503995390288 14955137 171 18339067191264328394 15163728 17 17387724697647529204 15309172 13 18267311004776891049 15490181 7 18124861606823585201 15502722 9 18336546027906705637 16945 1 18339648810801846313 18186145 218 18272101538121141160 19591789 44 18267866279512971387 20567600 347 18260831539609620179 20600515 1 17325174383070406873 20645476 183 17824833471180331924 20645477 70 18337381640080924039 20905425 154 18266180539061226621 21421861 104 18124331423292002353 21501502 16 18338230450088470317 21524375 3 18337674229800013262 23114952 82 18190457160756585013 23227448 37 17688034527807430956 23366157 5 17969224442963205843 23419403 2 17684983150895503026 23559900 14 18121208793073535019 238 59 18121747669882845589 298252 57 18263643033970637416 3060560 45 18336259136792079820 3759504 43 18043253650665939796 394222 165 18260261962764157424 5262128 65 17910685263001170399 5902787 121 17973719182453307787 6138700 20 18337397024833535654 633830 44 18202289142701067309 6669772 16 18271531983193522702 7364860 26 18338233752248362495 81228 2 17187553391831224267 81539 233 18333730229993590135 > 385.8 6.28 3.94 1.1 5.42 2.45 0.04 -3.66 -1.05 -3.99 0.03 -0.36 0.27 -0.04 > 844.316 > 207.3 > 2 5 10 $$$$