73010930 -OEChem-05052408223D 47 49 0 0 0 0 0 0 0999 V2000 -0.5792 -2.0797 -1.8473 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3188 1.9943 0.5305 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3274 -0.6503 -1.9362 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2529 -3.0134 -2.5886 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 3.8814 0.2313 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 1.9256 0.2192 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0825 -0.2645 0.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 0.7253 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7802 -1.6409 0.8671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1320 1.6840 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3452 0.3415 0.3836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 -2.5525 -0.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 0.7554 0.5957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 3.1358 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9456 1.9229 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7344 -2.0592 2.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 3.1633 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1316 2.6769 -0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2442 -3.8826 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 -3.3895 2.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1985 -4.3012 1.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2689 -2.3438 -2.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9154 0.7777 0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4440 2.3102 -0.8130 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 1.0729 -0.4469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9916 -0.1896 -0.9204 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3080 -0.1523 0.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7833 -0.1780 0.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6631 4.0343 -0.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9227 -1.3632 3.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7957 4.0811 0.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0582 -4.6160 -0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 -3.7155 3.5354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0259 -5.3373 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 -2.0723 -3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5148 -3.3990 -2.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9235 -1.7153 -1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3585 0.2743 -0.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0124 0.1074 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0899 1.7629 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2288 1.6996 -1.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9526 3.2224 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2056 1.7824 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9067 1.5741 0.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9819 0.0514 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4183 -0.6828 -1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1213 -0.8988 -0.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 12 1 0 0 0 0 1 22 1 0 0 0 0 2 15 1 0 0 0 0 2 23 1 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 27 1 0 0 0 0 12 19 2 0 0 0 0 13 15 2 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 16 20 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 32 1 0 0 0 0 20 21 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 73010930 > 0.8 > 1 31 42 38 33 26 29 34 43 9 49 44 28 46 32 48 10 36 25 6 45 18 15 37 12 40 13 5 30 3 19 7 21 17 20 11 27 16 47 24 2 4 39 23 14 41 22 8 35 > 32 1 1.2 10 -0.24 11 -0.15 12 -0.01 13 -0.11 14 -0.18 15 0.08 16 -0.15 17 -0.15 18 0.59 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.11 23 0.28 24 0.06 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.65 5 -0.57 6 0.33 7 -0.05 8 -0.2 9 0.05 > 6 > 9 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 5 6 7 8 10 11 rings 6 6 8 13 14 15 17 rings 6 9 12 16 19 20 21 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 045A0EF200000001 > 69.0198 > 45.79 > 10764073 3 18051733011182960987 107951 10 18262247633608957142 11578080 2 10538107925293520215 12156800 1 16482700171460905358 12160290 23 18126582329647345329 12553582 1 17186726563646042848 12788726 201 17979893210388203849 13140716 1 18264200318641071688 133893 2 17690284811296966809 14659021 117 18195225927707531256 15422964 175 17255967195802725344 15664445 248 16901875519228279581 15961568 22 16896233912424787786 1813 80 16682912764682001901 20101258 96 17905903822187445416 20465049 17 17834077087253254215 20567600 347 18339362955306971845 20602899 9 16989126456685382340 20905425 154 17330546545539245730 21133410 230 17683853939547932378 21133665 82 18195535792887372014 23366157 5 17539131649270507113 23419403 2 17623057487940742403 23557571 272 14648611770182948771 3298306 158 18267872675130439654 3411729 13 17979079275874576641 3759504 43 18186804673101964368 3797600 57 14448039275634292946 6138700 20 18124598574890150206 6669772 16 18338239237174891662 70251023 43 17840016687283069198 7097593 13 16897955231667584539 81228 2 17837189838688120137 9709674 26 18196087979025411168 9925002 15 17333593438167712903 > 510.46 6.63 6 1.98 13.72 0.91 0.65 -3.57 2.27 -5.14 -1.13 -1.12 2.8 0.67 > 1093.091 > 285.3 > 2 5 10 $$$$