49712044 -OEChem-04182407023D 42 45 0 0 0 0 0 0 0999 V2000 2.7661 -1.6002 -1.6337 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.9906 -1.0149 1.3683 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8561 1.5819 -1.3145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 0.0731 0.3752 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9413 0.6642 -0.6054 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 0.6071 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7129 1.1493 1.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4773 1.5440 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8343 2.6641 1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 2.9167 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8613 -0.8735 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1119 0.8231 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2408 -1.7736 0.8853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8660 -0.7744 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7296 0.6504 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8012 -1.0779 1.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3613 0.8761 -1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4699 -0.5777 0.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2574 0.3233 -0.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1832 0.0195 0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4564 -3.0771 0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2333 -3.1235 -1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6475 0.7800 1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9069 0.8851 2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5174 1.2078 -0.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2771 1.5894 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 3.0837 2.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8567 3.1396 1.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6109 3.5348 -0.6106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2849 3.4554 -0.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5448 -0.5172 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3572 -1.5311 1.9333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7710 -1.4938 -0.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8644 -0.9120 0.4567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8610 1.3714 0.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5266 0.8423 -1.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 -2.1557 1.2917 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0755 -0.5765 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3460 0.3771 -2.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2079 1.9465 -1.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 -3.9373 0.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3219 -3.9793 -1.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 12 2 0 0 0 0 4 12 1 0 0 0 0 4 20 1 0 0 0 0 4 31 1 0 0 0 0 5 19 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 10 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 13 2 0 0 0 0 13 21 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 49712044 > 0.8 > 1 18 7 24 21 22 20 6 11 16 13 19 2 23 26 5 25 15 10 4 12 3 17 9 14 8 > 20 1 -0.08 11 -0.14 12 0.57 13 -0.15 16 0.18 17 0.18 18 -0.14 19 0.05 2 -0.08 20 0.44 21 -0.15 22 -0.11 3 -0.57 31 0.37 32 0.15 4 -0.49 41 0.15 42 0.15 5 -0.57 6 0.24 > 5.8 > 6 1 3 acceptor 1 4 donor 5 1 11 13 21 22 rings 5 2 5 18 19 20 rings 5 6 7 8 9 10 rings 6 14 15 16 17 18 19 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F68BAC00000001 > 39.0442 > 30.516 > 10366900 7 18341905141901442336 10912923 1 17561085830603273635 11405975 8 18339645538664637761 114674 6 18261111850856318618 11475781 23 17241863494603937527 12107183 9 17911813366505518985 12363563 72 18124884460598365894 12616971 3 17846774088563753671 12730499 353 18339368581402574840 13533116 47 18342741814937493539 13544592 145 18114464466021121643 13583140 156 18058446676700561557 13631057 29 17413014753935450223 13675066 3 18260828233070039761 13955234 65 18342174496764793176 14022347 108 16877947109413099765 14848160 33 18270683060789306470 14866123 147 17544475254496046377 15142526 21 17270304741472115448 15664445 248 17095817597836507596 15961568 22 17241048824263513092 17818456 19 17129032572690485561 17844677 252 18409733933263203377 1813 80 17702114564717243038 18186145 218 18114181900354612065 18222031 100 17987800679515474262 20369508 70 18336543816030664426 20645477 70 18412265025492814286 20681651 13 17916870252499909347 20832881 197 18191025595177501907 21033650 10 16226611754146589341 21065201 7 17458062647399978595 2215653 11 18261391101440454631 23557571 272 17458059369902270733 23559900 14 18186242822570175311 239999 70 18113616806985656856 25222932 49 17630040701311497607 268830 7 17988658397463871929 3004659 81 17386291965678414882 31174 14 18411978040500071014 312423 11 17988093209468615601 3421961 26 18410008797926451946 495365 180 18270955842899448512 5104073 3 18334859407598887609 5281201 14 18335422339981997005 59682541 52 18200296759523438389 59755656 215 18334295388056164524 6025842 7 18341050800023315734 621550 34 18335415828511370308 633830 44 18260256431210204847 6443956 14 18197499519720948478 6823239 73 17967257498418506602 7364860 26 18413390943249133704 8272917 22 18343021107764856068 8988823 20 18201996642722051557 960060 61 17895206458290195766 9709674 26 18041566935504947835 9841814 1 18342461387801174394 9999458 23 18340771563273543548 > 444.62 11.63 3.08 1.41 18 0.56 0.03 1.55 -0.56 -6.02 0.02 -0.3 0.04 1.56 > 937.429 > 252.5 > 2 5 10 $$$$