5318156 -OEChem-04242414363D 68 71 0 1 0 0 0 0 0999 V2000 3.2379 -0.0059 -0.6123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4732 0.6069 1.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9102 -1.0777 0.8816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5866 -0.6327 -1.9562 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1504 0.7202 2.4150 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 0.1606 -3.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 0.2502 0.4177 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7369 -3.8483 0.7810 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1848 4.4793 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 4.2001 -0.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6628 2.6667 -0.7725 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6016 -2.8255 -0.2373 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9474 -0.1820 0.3236 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5092 -0.7421 -1.0297 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7609 -0.0507 1.2786 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2989 0.0244 -1.5685 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5808 0.6503 0.6060 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7709 -0.5903 -2.8610 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 0.4312 0.9557 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 1.1829 1.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1578 -1.0241 1.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5060 -1.9030 0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5643 -3.4166 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0301 1.0401 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3086 2.5405 0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0338 2.3955 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1349 3.1518 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9343 -4.1709 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5565 -3.7606 1.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2862 3.0134 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3263 0.8239 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4661 2.1199 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4461 -0.1327 -0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 -0.8500 -1.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2579 -0.3211 1.0350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7556 -1.7548 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3182 -1.2259 0.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5670 -1.9428 -0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4551 0.7830 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2742 -1.8083 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4622 -1.0377 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5546 1.0732 -1.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8448 1.6965 0.4036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5233 -0.5741 -3.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4409 -1.6232 -2.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8749 -1.1927 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8098 -1.3204 1.7261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 -1.7217 -0.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4645 -1.5912 -0.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6430 -1.1500 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7971 0.3107 -2.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4207 1.6010 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2088 3.1400 0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9183 -5.2540 -0.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 -3.9712 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9286 -3.8892 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5578 -3.3774 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2359 -3.3674 2.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6261 -4.8470 1.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 0.1409 -2.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 -3.5049 1.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6821 4.7932 -0.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0708 -0.7147 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0760 0.2303 1.9543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 1.9819 -0.7865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9444 -2.3106 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9429 -1.3632 1.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0555 -2.8286 0.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 20 1 0 0 0 0 3 13 1 0 0 0 0 3 50 1 0 0 0 0 4 14 1 0 0 0 0 4 51 1 0 0 0 0 5 15 1 0 0 0 0 5 52 1 0 0 0 0 6 18 1 0 0 0 0 6 60 1 0 0 0 0 7 24 1 0 0 0 0 7 31 1 0 0 0 0 8 23 1 0 0 0 0 8 61 1 0 0 0 0 9 27 1 0 0 0 0 9 62 1 0 0 0 0 10 30 2 0 0 0 0 11 32 1 0 0 0 0 11 65 1 0 0 0 0 12 38 1 0 0 0 0 12 68 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 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 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 30 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 33 34 2 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 34 63 1 0 0 0 0 35 37 2 0 0 0 0 35 64 1 0 0 0 0 36 38 2 0 0 0 0 36 66 1 0 0 0 0 37 38 1 0 0 0 0 37 67 1 0 0 0 0 M END > 5318156 > 1 > 1 75 71 54 29 41 51 22 18 48 44 76 10 59 67 50 53 42 63 47 8 52 66 65 27 37 5 61 39 60 3 38 74 9 21 33 62 58 45 4 7 69 70 23 2 25 19 26 24 13 43 15 57 56 17 34 68 49 11 64 28 46 73 31 35 30 16 36 20 72 55 40 6 12 14 32 > 48 1 -0.56 10 -0.57 11 -0.53 12 -0.53 13 0.28 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 19 -0.14 2 -0.36 20 0.08 21 0.14 23 0.28 24 0.08 25 -0.15 26 0.09 27 0.08 3 -0.68 30 0.47 31 0.05 32 0.09 33 0.03 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.08 4 -0.68 5 -0.68 50 0.4 51 0.4 52 0.4 53 0.15 6 -0.68 60 0.4 61 0.4 62 0.45 63 0.15 64 0.15 65 0.45 66 0.15 67 0.15 68 0.45 7 -0.16 8 -0.68 9 -0.53 > 8.2 > 22 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 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 donor 3 23 28 29 hydrophobe 6 1 13 14 15 16 17 rings 6 19 20 24 25 26 27 rings 6 33 34 35 36 37 38 rings 6 7 24 26 30 31 32 rings > 38 > 5 > 0 > 0 > 0 > 0 > 1 > 48 > 0051260C00000001 > 122.3163 > 111.751 > 10190108 129 18410867559916373811 10930396 42 18265310951015194248 11136257 43 18043516236935658728 11227688 84 18268976632038863295 11578080 2 17026263411428272087 11828532 37 18118971536378336447 11963148 33 18335127709658655123 11991303 11 17313949756890073115 12166972 35 17676488358656277820 12422481 6 17418093264846732357 13383661 66 18060432304052987270 13617811 41 18333733533324522925 13690498 29 18334857221460962445 13782708 43 18060416881289027394 14117953 113 18339631340009445351 15274700 256 18411412931254208018 16112460 7 18198909295554569873 17909252 39 17986118405076255278 19311894 1 18126271181132321439 20028762 73 18200308952545701167 20764821 26 18194690490813584631 20775438 99 17838603814556346095 21781051 124 18042415784151662003 21814621 53 16056608599054213698 22393880 68 18198342849486940310 23559900 14 17619333317419043698 3178227 256 18336550529386048787 3737641 26 18270688558816768291 469060 322 18337968795927350313 5309563 4 18409724097919750129 59755656 215 18335976511349462219 6669772 16 18193273228920492848 > 711.59 15.7 4.85 1.91 5.13 0.08 1.12 -8.23 2.6 3.36 -0.24 -2.92 -0.5 0.6 > 1539.006 > 387.4 > 2 5 10 $$$$