44416424 -OEChem-04262401363D 55 58 0 0 0 0 0 0 0999 V2000 7.4737 0.0503 -2.6538 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -6.4291 -2.0248 -0.2774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6256 1.5106 -0.6040 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7069 0.2805 -0.0209 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7948 -0.2692 0.0846 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3955 1.9009 0.3510 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6567 -0.4377 0.2871 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.6886 -1.1508 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1459 -1.0296 -0.1876 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2150 -0.3270 -1.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3212 -0.6005 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0973 -2.6176 -0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3713 0.7406 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0283 0.3294 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 1.6835 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3223 -0.1820 0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 0.7102 0.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1259 2.1055 0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 2.5963 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5600 0.4154 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4738 1.3599 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0116 -0.8134 0.7262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2908 -0.1537 0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 1.0753 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3770 -1.0980 0.7396 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7127 0.3803 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0725 -0.1958 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9357 -0.3804 -1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4773 -0.5543 1.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2039 -0.9237 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7455 -1.0977 1.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6088 -1.2824 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2931 -0.4723 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7177 -0.6248 -2.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0472 0.7477 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4055 -0.7597 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1502 0.4735 1.1599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9052 -1.1027 1.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1861 -2.7236 -0.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7486 -3.2443 0.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6681 -3.0242 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4075 1.0141 0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4305 -1.2465 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 -1.2592 -0.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9528 2.8105 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 3.6586 0.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1416 2.3225 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3277 -1.5660 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4826 1.8566 -0.5885 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7154 -2.0584 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9040 -1.3557 0.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8201 -0.4117 2.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8887 -1.0741 -1.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0614 -1.3757 2.5263 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5963 -1.7051 0.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 9 2 0 0 0 0 3 26 2 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 5 44 1 0 0 0 0 6 15 1 0 0 0 0 6 17 2 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 51 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 19 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 52 1 0 0 0 0 30 32 1 0 0 0 0 30 53 1 0 0 0 0 31 32 2 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 44416424 > 1 > 1 7 4 8 5 2 9 3 6 > 43 1 -0.18 13 0.12 14 -0.15 15 0.23 16 -0.15 17 0.13 18 -0.15 19 -0.15 2 -0.57 20 0.05 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.54 27 0.09 28 0.18 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.55 42 0.37 43 0.15 44 0.27 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.03 50 0.15 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.55 8 0.06 9 0.57 > 7 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 7 donor 3 5 6 17 cation 4 8 10 11 12 hydrophobe 5 5 6 14 15 17 rings 6 13 14 15 16 18 19 rings 6 20 21 22 23 24 25 rings 6 27 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 02A5BDA800000001 > 98.1575 > 55.928 > 10076449 9 17988925569983111313 10162869 55 17748825216390142330 10299344 5 18114184108257997992 10533779 47 16200163092097924990 11061554 47 12251898217784435254 11135609 99 18338797926868960583 11181472 205 14274000092397623197 11315181 36 16588313782795543001 11409948 35 12180107754771944616 12082328 90 18059294266626341773 12089408 11 18261114054205864580 12592606 108 18334294254422025832 13692114 37 18335696170455621722 14068700 675 18335987497918867636 14202775 3 18343024359567705278 14251764 18 17967817120357855608 14251764 46 17312823771283259043 14344974 52 13551478094685289203 150020 25 14057006031153875148 15065858 18 18130783418481261744 15183329 4 18334020459084496616 15419008 47 17417802900005865400 15461852 350 18186801361771720301 15510794 2 17346882221431242933 155225 1 8502381036186454983 15840311 113 18041000683096404604 16120349 18 16660085508310600422 1754911 235 15285357331834477215 1818759 1 18412548717010311591 18335252 114 16226052206550694852 18335252 98 18131071515153194534 18681886 176 18411132545849185224 19315958 150 8935006983751901224 20105231 36 17346883330324278342 2026 5 17417259719464874934 20609170 92 18263918849087885191 21130935 74 18128535960421057770 21267235 1 18341896303291179129 21315763 28 18410011031399447968 21360443 120 17530679897194390267 21362267 20 18202279230022894783 21362267 313 11815354675269731094 21792961 116 18259981588475226621 21895431 317 18335133155887923098 21927370 108 17275110522593442209 22164985 6 18186798118939517191 232437 2 18260830410618712323 23569917 315 18342181017022092214 23569943 247 17624149204994848758 23576562 1 14852464275425448647 23729398 52 18192157207824514385 306946 40 13984945177720943494 3178227 256 15267060359237336548 335352 9 18041002839380398438 335507 130 18201718457247249863 4339292 15 17988914592547765381 44389302 135 18131068204192936414 44802255 64 14418128535707782891 4516262 110 16299532620633541476 4625314 4 18410854399762129549 4760202 170 14490477521237782350 54039377 194 18336266830159759455 59521270 166 18334571310399706773 6081469 158 17312818277766776278 636775 8 18409733984987589687 67123 10 18411699890049632384 9663363 56 16558746811549880713 9937071 3 17346604070749072887 9953998 17 15554443025014663677 9962374 69 18272645796387011365 > 628.75 37.83 1.97 1.23 1.01 0.33 -0.56 -21.17 -5.22 -3.87 0.08 2.53 -0.2 -1.68 > 1370.004 > 343.1 > 2 5 10 $$$$