1212809 -OEChem-04252408113D 53 55 0 1 0 0 0 0 0999 V2000 1.4469 2.2508 0.0488 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.2952 2.9193 -1.5666 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3557 1.5098 -0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0277 -1.9298 -0.7104 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8943 -2.6257 0.4241 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9026 -0.7071 0.9036 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 0.6998 -0.0080 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9561 1.2409 -0.3981 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3991 0.2598 0.4121 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2164 -0.6257 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7296 -0.4117 0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9516 0.1683 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9938 1.5468 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2506 2.3475 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6127 -0.3167 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8977 0.4866 0.5116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8292 -1.7661 0.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6935 0.7111 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2250 -1.7042 -0.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6023 1.5763 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -3.2885 -0.7917 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 -3.3309 -1.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 0.1695 0.3103 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0077 0.1526 0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6874 -1.0566 0.5017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7225 1.3460 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0815 -1.0727 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1166 1.3300 0.2919 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7961 0.1205 0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 0.4749 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3670 -0.9832 -1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1325 -1.4924 0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8163 -0.5725 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4349 2.7256 1.1011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 3.1944 -0.6024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8547 -0.0034 0.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8892 1.4322 -0.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8665 0.7171 1.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8307 -2.1924 0.6801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -2.4928 0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6394 -1.6747 1.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 -0.1964 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 -3.6908 0.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3275 -3.8833 -1.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 1.8701 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 -4.3577 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6346 -2.9060 -2.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 -2.7315 -1.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1482 -1.9970 0.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2361 2.3138 0.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6108 -2.0142 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6735 2.2595 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8815 0.1083 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 18 1 0 0 0 0 2 20 2 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 6 23 2 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 42 1 0 0 0 0 8 20 1 0 0 0 0 8 23 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 1212809 > 1 > 1 26 21 36 17 38 11 6 7 42 9 34 30 32 12 47 43 49 48 46 5 3 40 27 16 35 45 28 19 18 20 10 8 31 22 41 39 23 29 33 13 4 15 25 44 37 14 2 24 > 32 1 -0.08 10 0.18 12 -0.18 13 -0.14 14 0.46 15 -0.09 18 0.1 19 0.81 2 -0.38 20 0.5 21 0.28 23 0.54 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.56 4 -0.43 42 0.37 45 0.37 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.57 7 -0.49 8 -0.49 9 0.28 > 9.8 > 10 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 11 16 17 hydrophobe 5 1 12 13 15 18 rings 6 24 25 26 27 28 29 rings 6 3 9 10 12 13 14 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 11 > 0012818900000001 > 86.8565 > 50.845 > 10050765 1 18046905974558220248 10165383 225 18272652346080210393 10299344 5 18333453144468512457 10835480 77 18337387116454876997 10906281 52 17969244324984510693 1100329 8 18341891948114979352 11135926 11 18411410697043435319 11524674 6 17846779624423339519 11578080 2 17344048926876255904 11719270 70 18342175548847644706 11963148 33 18186795885494031963 12107698 1 17676205762350419196 12166972 35 16877947139583594020 12838862 33 18341315739360222809 13402501 40 18334296465987415369 14117953 113 18410013221922167509 14866123 147 18341607174224311518 15297060 5 17561084726670967887 15849732 13 18409168818208155414 15927050 60 17691130756545677941 16728300 4 17752745954237563890 18681886 176 18413103987382944673 19611394 137 17897460595520755795 21197605 99 18338805640841636387 21267235 1 18409168784407826324 21583282 1 17460331055778845900 21781051 124 18262535757263834750 22224240 67 18273212002031098851 23522609 53 18044969854857635548 23559900 14 18337106891166164457 3178227 256 18410577283908095256 335352 9 18412265060321713478 350125 39 18410009927608430252 4073 2 17895482543224952859 4093350 32 16701745947414499526 4340502 62 18202567284798428285 563151 248 17417806253451468590 57527306 92 16272207475138106601 59521120 56 17417522640341388271 59755656 215 18260832566185652290 59755656 520 18271801354482979167 6081469 158 17022896844162865127 6669772 16 17917436388923712086 > 571.07 20.5 3.23 0.95 5.63 1.46 -0.27 -0.66 6.76 -0.2 -1.35 0.37 0.13 -0.23 > 1184.368 > 327.6 > 2 5 10 $$$$