71307883 -OEChem-05052414153D 62 65 0 1 0 0 0 0 0999 V2000 9.9827 -2.2298 0.4284 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2916 2.4080 -0.9728 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.6020 -3.0358 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6989 1.5097 -0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9182 -4.4207 0.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 0.3776 -0.0634 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 2.5148 -0.0679 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6283 -0.8342 0.0926 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1855 2.6641 1.1609 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8354 1.5428 1.4527 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 1.5425 -0.1617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6995 2.8313 0.3306 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5127 2.0784 1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 1.2466 -0.9429 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5229 3.2344 1.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6556 4.0037 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8272 0.8675 -2.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8588 3.6201 -0.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0801 0.4484 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9659 1.2972 -0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7106 0.6954 0.3870 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9944 -1.1903 0.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2741 -0.6146 0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3613 -2.5336 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9749 -0.1981 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6436 -1.6081 -0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4569 -0.9004 1.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7085 -2.8848 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3221 -0.5493 0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1960 -2.8871 -0.4976 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0094 -2.1795 0.9336 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -3.1727 0.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6889 -1.8926 0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2217 -5.3889 -0.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3942 2.3286 -0.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2102 1.9987 0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4271 2.4073 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0857 1.2767 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0191 0.4322 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 3.5433 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0251 4.0880 0.6815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9850 4.3661 1.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1418 4.8343 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4550 -0.0256 -2.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3105 1.6931 -2.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2419 -0.5313 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5785 3.2684 -1.6989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5581 4.4570 -0.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2067 0.3682 -3.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6376 0.9925 -1.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -1.6115 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6073 -3.3166 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7702 0.8614 0.1216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7151 -1.4203 -0.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9677 -0.1409 1.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9946 -3.9305 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0869 0.2220 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6537 -3.6119 -1.0952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9313 -2.3961 1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7905 -6.3227 -0.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2258 -5.5947 -0.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1874 -5.1025 -1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 12 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 49 1 0 0 0 0 4 19 2 0 0 0 0 5 32 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 46 1 0 0 0 0 7 9 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 8 19 1 0 0 0 0 8 22 1 0 0 0 0 8 51 1 0 0 0 0 9 10 2 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 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 17 45 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 20 21 2 0 0 0 0 20 50 1 0 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 24 52 1 0 0 0 0 25 29 2 0 0 0 0 25 53 1 0 0 0 0 26 30 1 0 0 0 0 26 54 1 0 0 0 0 27 31 2 0 0 0 0 27 55 1 0 0 0 0 28 33 2 0 0 0 0 28 56 1 0 0 0 0 29 33 1 0 0 0 0 29 57 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 71307883 > 1.2 > 1 19 34 26 14 27 35 4 21 8 10 33 29 17 13 6 12 38 36 32 22 31 25 16 15 39 2 11 41 3 37 23 30 18 40 9 7 20 5 24 28 > 43 1 -0.19 10 -0.23 11 0.3 12 0.28 14 0.28 17 0.28 18 0.26 19 0.69 2 -0.56 20 -0.3 21 0.17 22 0.12 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.19 34 0.28 4 -0.57 46 0.37 49 0.4 5 -0.36 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 7 0.31 8 -0.55 9 -0.42 > 11.2 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 5 7 9 10 20 21 rings 6 2 11 12 13 14 15 rings 6 22 24 25 28 29 33 rings 6 23 26 27 30 31 32 rings > 34 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0440126B00000001 > 84.3264 > 55.88 > 10100884 174 18334012813563299138 10190206 1 12612750190331081614 10258705 36 18128264385692910670 10391435 84 18337940221625779104 10533779 1 10807665445879834403 11103572 155 18194117405212332014 11135609 99 18410856559793212485 11497681 19 18260268560277217284 117089 54 18336548334473592107 11761917 116 18339084895092953758 11963148 33 17981041130856032837 12013929 27 18187366519792038622 12522641 126 18042132110668667012 12522641 68 17029922516995838205 12559416 138 18128244791466004743 12643181 29 18337952290869087001 12645989 146 18338801233835886675 12838863 1 18130779110613643215 13165053 68 18337393851026731884 13165054 146 7997686554273314886 13383668 262 18269297767197292814 1361 4 18410295826496368952 13782708 43 18260544481877116056 14068700 675 18335425664150047080 14178184 131 18201995551479274559 14344974 204 18412547617377943134 15152005 1 18267583692520507279 15347591 1 18410011065464514749 15467298 65 17972025951711189114 15538507 19 18341895199051775530 16989713 51 18187364281734275812 16994733 274 10015580589112323782 17324776 126 18124587846015645527 17492 89 18196370536692537561 18608769 82 18339921516272970650 19303781 99 17968384528192009171 19438510 23 11527956664138680469 19611394 137 18272932679439892600 208703 8 18337946900479382883 21362267 20 18266455413808561338 21792965 2 18050843322041544662 22956985 138 18268145538266413377 23569914 152 11893261620240192008 2838139 119 9439106668312485344 397830 11 18342165671040296208 437795 163 18408887309431239226 44280117 145 18334577898257747908 4760202 70 18188779478312593748 54583773 228 18408610271678049908 5718773 13 18411136982840168787 57527293 21 18264790864340228741 636775 72 9222936072290050258 999808 66 18130501921623863980 > 644.05 26.99 6.05 1.36 43.47 3.18 0.89 38.68 -6.6 -10.65 -0.14 -0.75 -0.64 -1.19 > 1371.771 > 358.6 > 2 5 10 $$$$