69863440 -OEChem-04232415113D 45 48 0 0 0 0 0 0 0999 V2000 2.0342 -2.1944 -0.8986 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4955 -0.3582 -0.9369 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9558 -1.7855 0.1639 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9350 -0.2554 0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5037 3.4361 0.9975 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8255 -0.8853 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 1.3608 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5489 -0.5328 -0.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0261 0.4945 0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5380 -1.3990 -0.1133 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3484 0.8471 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 2.7923 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8913 -1.0690 -0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2287 -1.3922 -0.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7970 -3.0482 0.7391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 3.4211 -0.9380 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3497 -2.3608 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 -3.9100 0.8837 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3266 -0.5201 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1247 -3.5496 0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1074 4.7996 -0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8065 -1.7255 -0.4466 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2169 0.4247 0.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6783 4.7753 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 5.4970 0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1769 -1.9860 -0.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5873 0.1642 0.5733 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0673 -1.0410 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0074 0.9209 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 -2.4694 -0.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 1.5468 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 -3.3201 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6986 0.6286 0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4513 2.8742 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3390 -2.0732 -0.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6617 -4.8774 1.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9302 -4.2601 0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7294 5.3296 -1.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1813 -2.5050 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8567 1.3682 0.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 5.2722 1.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5677 6.5716 0.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5521 -2.9242 -0.8475 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2806 0.8999 0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1343 -1.2437 0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 6 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 13 1 0 0 0 0 4 19 1 0 0 0 0 4 33 1 0 0 0 0 5 12 1 0 0 0 0 5 24 2 0 0 0 0 6 9 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 34 1 0 0 0 0 17 20 2 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 37 1 0 0 0 0 21 25 2 0 0 0 0 21 38 1 0 0 0 0 22 26 1 0 0 0 0 22 39 1 0 0 0 0 23 27 2 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 69863440 > 0.8 > 5 20 41 29 31 18 42 14 24 38 48 46 47 21 17 44 33 36 25 37 4 34 22 8 43 15 13 9 45 35 16 2 28 12 6 30 40 11 23 32 3 26 10 19 1 39 27 7 > 44 1 -0.57 10 -0.15 11 -0.15 12 0.31 13 0.54 14 0.62 15 -0.04 16 -0.15 17 -0.14 18 -0.15 19 0.12 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.15 3 -0.29 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 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 5 -0.62 6 0.12 8 0.09 9 -0.15 > 5 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 acceptor 6 19 22 23 26 27 28 rings 6 3 14 15 17 18 20 rings 6 5 12 16 21 24 25 rings 6 6 7 8 9 10 11 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042A081000000005 > 107.3419 > 40.598 > 10411042 1 18338237179964755939 10937287 8 17689434880123704861 11014199 57 18408889529882313228 11056379 131 18337959978469819070 11488393 25 17757847988584440705 12166972 35 17749391528675436862 12516196 113 18339079405555498098 12788726 201 18261667082647611299 13140716 1 18411145761473928777 138480 1 15527989453385979805 140371 6 18408893909956917655 14068700 675 18186801422112161622 14068700 686 18342461413871879798 14713325 29 18270119002839427984 14955137 171 18267303329559595535 15042514 8 18410579478715335585 15064981 194 18266192651455388764 15131766 46 15982823835958870064 15775530 1 17698459731920789022 16087824 20 18337954469013631101 17980427 23 17703245004641601955 20238998 120 18340769334006123049 21049683 271 18046353203846329733 21304253 13 18341335582704995673 2132832 1 18114188557527833644 21796203 349 17831335991231654899 22956985 138 17687466080094923075 23559900 14 18336538417050882682 23845131 108 17689444784666637881 23929065 36 18338500955491704712 24771750 20 17034166013535156837 255183 313 18124334726491482081 283562 15 18334574607621384450 3004659 81 17894909689425625542 3380486 145 18338252500461131019 3418910 222 18334863870482020444 3627633 1 18410012143727373413 4408954 87 17413059525307566729 4409770 3 18262233305962236653 5104073 3 18272086055592286378 5385378 56 17619356841503614977 563151 97 17616522961705155357 57634706 229 17697895678519826032 5969126 39 18342447136614104351 59755656 520 17975974267721769900 6698420 124 17625830357782822712 7226269 152 18333446521934754063 77188 2 18266181814951596669 9962374 69 17980480389229029683 9981440 41 17687750441332238529 > 549.55 13.75 6.99 0.89 24.18 11.03 0.03 -15.26 0.42 -10.87 1 -0.18 0.27 1.63 > 1216.244 > 290 > 2 5 10 $$$$