54664482 -OEChem-04192402213D 57 60 0 1 0 0 0 0 0999 V2000 -0.9211 -1.9436 3.5231 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2582 -0.2207 -2.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9481 -0.6934 1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4607 4.0413 1.6318 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1341 -0.2122 -0.1463 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3327 1.9872 0.5239 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0228 -1.1750 -0.8034 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0099 -0.0176 1.2923 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1899 -0.9196 1.6725 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2223 -0.2255 -0.6654 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9122 -1.1773 0.3261 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6588 1.4645 1.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7267 1.2070 -0.5744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2694 -0.2108 -0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -2.2342 2.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5694 -0.2091 -0.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3960 -0.9924 0.4174 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0451 -1.6461 0.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 0.4704 -1.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 1.7205 -1.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4433 -1.7290 -0.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4381 -0.6777 -1.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7809 3.3053 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 3.0625 -1.3877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7038 3.8307 -0.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4488 -1.0314 -0.9892 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 -2.3403 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7689 -3.4334 -1.7374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9123 -0.2728 1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8069 -0.4040 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2426 -0.6022 -1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7299 -2.2123 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5614 2.0744 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3022 1.6606 2.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5715 -2.8926 2.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9892 -2.7581 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4883 0.3502 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -1.8853 1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3861 -2.3799 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2976 1.1802 -1.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3323 1.0249 -0.3384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 1.1414 -2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1926 -1.4770 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 -2.7285 -0.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9162 -1.0531 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4487 -0.3822 -1.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -1.4403 -1.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7042 3.4332 -2.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2103 -2.7905 3.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0766 4.8426 -0.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -0.2714 -0.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6078 -0.6639 -2.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2723 -2.1600 -0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0408 -2.6931 0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 -3.7075 -1.5937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9033 -3.1125 -2.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3729 -4.3327 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 49 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 17 1 0 0 0 0 7 26 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 20 2 0 0 0 0 14 16 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 1 0 0 0 0 20 42 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 45 1 0 0 0 0 22 46 1 0 0 0 0 23 25 1 0 0 0 0 24 25 2 0 0 0 0 24 48 1 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 M END > 54664482 > 1 > 1 13 2 7 5 14 4 10 16 11 15 12 8 3 9 6 > 26 1 -0.68 10 0.44 11 0.06 12 0.3 13 -0.03 14 0.57 15 0.28 16 0.06 17 0.57 2 -0.57 20 -0.15 23 0.62 24 -0.15 25 -0.14 26 0.3 3 -0.57 4 -0.57 42 0.15 47 0.37 48 0.15 49 0.4 5 -0.66 50 0.15 6 -0.47 7 -0.73 8 0.3 > 8.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 5 16 18 19 21 22 rings 6 6 13 20 23 24 25 rings 8 5 6 8 9 10 11 12 13 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03421D2200000001 > 69.9365 > 50.752 > 10930396 42 18191838259805500210 11045515 52 18336270024671098092 11115154 58 18271524200618096057 11578080 2 17389131093304872837 11763715 3 17345496846013647922 11961588 58 16081377400925779342 12788726 201 18048032969644553515 13004483 165 18130217147821977302 13009979 54 17775294841688914497 131258 43 17987818387965770654 13149001 5 18113904904696748242 13590594 115 18339371751527114233 13911987 19 18189919602993060174 14068700 675 17172054272531945930 14955137 171 18343860013509136127 15219462 58 17762376834198473513 15775530 1 17754194281196090090 17492 54 16515691013288577774 17909252 39 18271810193467281449 1813 80 18272360954240382126 18915476 22 18049740799134207314 20600515 1 18188755202830135600 20642791 239 17096111142066607726 20775438 99 18050271867530514815 21033648 29 16987410072422890403 21120745 212 18127419938748760476 22149856 69 17458630065127222899 22393880 68 17895463822132863935 23419403 2 17899444117900459659 23559900 14 18271511075419351999 3380486 77 17775017807307812271 497634 4 16845015581616807190 56616090 284 18261398776378616398 57527295 17 18196396876893319549 70251023 43 18411415125233643359 7399639 24 17986936489641607350 7471813 234 18273216399888063365 9981440 41 17476627054562638088 > 537.81 9.09 4.17 2.26 5 3.95 -1.39 -9.12 6.61 -4.87 -0.32 0.28 -0.95 0.89 > 1148.378 > 296.3 > 2 5 10 $$$$