53383120 -OEChem-05042402163D 59 63 0 1 0 0 0 0 0999 V2000 -1.0353 -1.2147 0.3165 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1904 -1.1138 -0.9705 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 0.9094 0.0840 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8146 0.3138 0.2224 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2905 0.7043 1.2041 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5263 0.8834 -4.8019 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6246 1.0186 -0.4980 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2075 1.9597 0.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5897 0.9712 -2.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 -0.1011 0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4913 -0.2052 -0.2054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4985 1.8346 1.4267 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 -0.2670 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4613 3.1147 1.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 -0.4390 0.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1751 1.8900 -2.7186 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3229 0.0084 -2.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0264 2.8610 2.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6951 -1.4661 0.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 -0.6759 -0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8702 -0.9440 2.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9966 4.1300 1.9815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2802 4.0043 2.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1731 1.8046 -4.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2578 0.0070 -4.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0906 -1.4177 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9453 -1.6859 2.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2309 -2.7169 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9612 -1.3445 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 -0.1482 -1.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6951 -0.7074 2.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0555 -1.9228 1.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0329 -3.8462 0.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7632 -2.4736 -0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2991 -3.7245 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1268 1.9544 -0.2659 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0845 1.0933 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5447 3.3000 0.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7555 2.6587 -2.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -0.7509 -2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0282 2.7701 2.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4096 5.0184 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6989 4.7921 3.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7521 2.4987 -4.7017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8079 -0.7256 -4.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9634 -1.6125 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9319 -2.0883 3.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2484 -2.8252 1.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3336 -0.3763 -0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0438 -0.3789 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3034 -0.6010 -2.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 0.9414 -1.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 -0.7865 3.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2821 0.2992 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 -1.4523 2.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8923 -2.5011 2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 -4.8200 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7488 -2.3792 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9237 -4.6037 -0.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 11 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 15 1 0 0 0 0 4 37 1 0 0 0 0 5 12 1 0 0 0 0 5 13 2 0 0 0 0 6 24 2 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 14 2 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 11 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 14 38 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 16 39 1 0 0 0 0 17 25 2 0 0 0 0 17 40 1 0 0 0 0 18 23 1 0 0 0 0 18 41 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 26 1 0 0 0 0 20 30 1 0 0 0 0 21 27 2 0 0 0 0 21 31 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 32 2 0 0 0 0 26 46 1 0 0 0 0 27 32 1 0 0 0 0 27 47 1 0 0 0 0 28 33 1 0 0 0 0 28 48 1 0 0 0 0 29 34 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 35 2 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 M END > 53383120 > 0.8 > 2 34 31 25 38 12 35 23 33 8 21 20 24 30 7 28 22 1 16 29 36 10 13 11 18 17 37 5 27 19 6 3 14 32 9 4 26 15 > 52 1 -0.57 10 0.57 11 0.63 12 0.18 13 0.36 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 0.09 2 -0.57 20 -0.14 21 -0.14 22 -0.15 23 -0.15 24 0.16 25 0.16 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.48 30 0.14 31 0.14 32 -0.15 33 -0.15 34 -0.15 35 -0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.63 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.5 8 0.12 9 -0.14 > 6 > 10 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 6 15 20 21 26 27 32 rings 6 19 28 29 33 34 35 rings 6 3 5 8 11 12 13 rings 6 6 9 16 17 24 25 rings 6 8 12 14 18 22 23 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 032E8FD000000002 > 140.7106 > 50.792 > 11991303 11 17616549362652332100 12128747 34 18337663127779668721 12160290 23 17119984589054172272 12422481 6 16629688314478869518 131258 43 17970090961257876286 133893 2 17699529759035680336 13636023 51 18113338643487052422 13673619 4 18261398806432656106 13782708 43 18186798041809999554 15021287 119 17775558723936423878 15324884 4 17969758904614915685 15444296 8 18057611975170712897 15664445 248 16732988677654701252 17980427 26 17842830294736749812 18681886 176 16878517845984116315 19319366 153 17628914830984499896 20505436 4 17057526126015094312 21033648 29 18115576180189056081 22440779 20 18189333480952455717 23559900 14 17459199641386876923 24204213 148 17257665937226944667 244849 19 18264182804065072989 25222932 49 17554617562558668499 3552219 110 18119277024664021542 484985 159 17543068979261933818 497634 4 17972615286112185886 513202 73 17414725259242496622 563151 74 17985822868006612563 57527358 35 18128797799033651101 621550 5 18187929443558872332 6823239 73 17168147892084922441 77296 10 18198335363913409251 86090 222 18113903796495421315 9658208 31 17390475564419507437 > 688.62 11.64 4.41 4.1 7.71 2.1 6.05 -13.8 -6.57 -7.77 -3.46 2.95 2.27 2.75 > 1529.841 > 361.9 > 2 5 10 $$$$