114777 -OEChem-04242419193D 65 70 0 1 0 0 0 0 0999 V2000 3.9823 0.1249 -0.0117 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8439 0.2240 -0.0270 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 -0.6733 2.5447 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1473 -1.0378 -2.5147 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 5.1870 1.2196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 4.2412 2.3865 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6106 5.0258 -1.1482 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -4.6550 0.4719 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6807 -4.2580 -0.0395 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3362 3.2386 -3.1737 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9901 -1.9376 -1.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1792 -0.5981 1.6943 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5762 -0.0547 0.2116 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3063 -1.0714 1.3261 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5413 -0.3315 -0.2587 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9838 1.2947 0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5878 -1.4768 -1.2757 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8721 -2.4308 0.9210 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6177 1.6518 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 0.7889 -0.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4639 -2.6032 -0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2253 -2.2863 0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 0.6714 -0.2555 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7067 -2.0586 -0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6941 -1.0388 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2988 3.1107 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8226 -0.6994 0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6978 2.2186 1.1856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0845 1.7414 -1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0276 3.9774 0.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1680 3.5336 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4997 3.6513 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0288 -3.4187 0.0881 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7637 -2.9239 0.2322 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9627 -0.9207 -0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2608 2.8660 -2.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9932 -0.2082 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2896 -3.3013 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7578 -2.0524 -0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9265 -2.4342 0.8282 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0426 -1.0765 1.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1711 -0.4202 -0.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2400 -1.1761 1.5474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1872 -0.7109 0.7119 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 -1.8596 -1.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -2.9047 0.1954 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9470 -3.0750 1.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9044 -3.1656 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 -3.2877 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0371 -0.3688 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6974 2.0054 1.5535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0939 1.7146 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8774 -0.5080 2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3293 0.0526 -1.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1178 -1.7879 -3.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0786 0.8519 1.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9094 -4.1836 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7480 -3.1051 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9596 5.6434 1.8981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 5.1255 2.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0062 5.4849 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2853 -5.3116 0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5023 -4.6938 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4008 -2.8181 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0872 0.3614 1.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 25 1 0 0 0 0 2 15 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 53 1 0 0 0 0 4 17 1 0 0 0 0 4 55 1 0 0 0 0 5 30 1 0 0 0 0 5 59 1 0 0 0 0 6 31 1 0 0 0 0 6 60 1 0 0 0 0 7 32 1 0 0 0 0 7 61 1 0 0 0 0 8 33 1 0 0 0 0 8 62 1 0 0 0 0 9 34 1 0 0 0 0 9 63 1 0 0 0 0 10 36 2 0 0 0 0 11 39 1 0 0 0 0 11 64 1 0 0 0 0 12 41 1 0 0 0 0 12 65 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 20 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 28 2 0 0 0 0 17 21 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 23 1 0 0 0 0 20 29 2 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 25 1 0 0 0 0 22 33 2 0 0 0 0 23 50 1 0 0 0 0 24 27 1 0 0 0 0 24 34 2 0 0 0 0 25 35 2 0 0 0 0 26 30 1 0 0 0 0 26 32 2 0 0 0 0 27 37 2 0 0 0 0 28 31 1 0 0 0 0 28 51 1 0 0 0 0 29 36 1 0 0 0 0 29 52 1 0 0 0 0 30 31 2 0 0 0 0 32 36 1 0 0 0 0 33 38 1 0 0 0 0 34 40 1 0 0 0 0 35 39 1 0 0 0 0 35 54 1 0 0 0 0 37 41 1 0 0 0 0 37 56 1 0 0 0 0 38 39 2 0 0 0 0 38 57 1 0 0 0 0 40 41 2 0 0 0 0 40 58 1 0 0 0 0 M END > 114777 > 0.8 > 1 25 27 49 31 47 43 55 21 14 41 45 15 60 4 40 37 36 26 44 42 58 54 5 52 50 10 59 39 51 56 23 57 46 34 24 8 48 19 20 32 30 13 53 17 7 11 29 22 2 28 12 16 33 38 18 35 3 9 6 > 55 1 -0.36 10 -0.57 11 -0.53 12 -0.53 13 0.42 14 0.28 15 0.42 16 -0.14 17 0.28 18 0.14 2 -0.36 20 -0.14 21 0.14 22 -0.14 23 -0.15 24 -0.14 25 0.08 27 0.08 28 -0.15 29 -0.14 3 -0.68 30 0.08 31 0.08 32 0.09 33 0.08 34 0.08 35 -0.15 36 0.54 37 -0.15 38 -0.15 39 0.08 4 -0.68 40 -0.15 41 0.08 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.4 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.53 60 0.45 61 0.45 62 0.45 63 0.45 64 0.45 65 0.45 7 -0.53 8 -0.53 9 -0.53 > 3.6 > 20 1 1 acceptor 1 10 acceptor 1 11 donor 1 12 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 6 1 13 14 18 22 25 rings 6 16 19 26 28 30 31 rings 6 2 15 17 21 24 27 rings 6 22 25 33 35 38 39 rings 6 24 27 34 37 40 41 rings 7 19 20 23 26 29 32 36 rings > 41 > 4 > 0 > 0 > 0 > 0 > 1 > 998 > 0001C05900000001 > 149.2005 > 101.596 > 10169797 241 18187075200386113538 10462674 369 18410577267308695758 11227688 84 18126828439705215894 117089 54 18335712653938924211 11756154 67 18410580556873589223 11991303 11 17098321014547070293 12107183 9 18272661134480149139 12633046 712 18411410687910656141 131258 38 17986665081361299041 13673619 4 18408888421083690988 13690498 29 18262235513158643686 13785724 45 18408606980978506077 14068700 675 18131079224824862659 15064981 194 18051707551392686116 15320295 44 18116725006810510910 15324884 4 18047717564543262724 15448158 6 18410012126146304887 15538507 32 18336554923554304278 15721738 202 17530972392777113654 15776043 110 18337687321662406875 15911013 46 18410858802008552371 16090146 7 17188121294367799872 17909252 39 18341328895583788978 19246450 95 17983877596732266761 20505436 4 17056682817739789212 20775530 9 18336815433925165868 21049683 271 18335991947356299236 21716022 299 18042143075113324332 2260408 40 17916855945662621024 25269216 80 15719113561571171879 3117164 225 18412544336750110513 32027 91 18411125957806994895 3737641 26 18409721898242789076 3886686 26 18411421688196963857 4144715 1 18042124427256205185 42626532 9 17983840208878417810 44426695 248 17411645509814184865 44880168 125 17346031161283931654 57816373 69 18343303682528144847 6697151 62 18129078105268002013 70251023 43 18408608054609716544 86090 222 17241321512422451139 > 773.33 17.74 6.8 1.87 7.93 5.55 0.43 -26.44 -2.2 -3.64 -0.44 0.26 1.6 2.84 > 1738.964 > 401.1 > 2 5 10 $$$$