70561442 -OEChem-05042421183D 37 38 0 1 0 0 0 0 0999 V2000 4.4458 1.1508 1.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5791 1.7529 -0.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2687 -1.1083 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4288 -0.1804 -0.6361 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3073 0.3696 0.4491 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5601 -1.9953 1.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4855 -1.7308 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0511 -0.1306 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4925 1.1618 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8622 -1.0243 -1.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 0.8097 0.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2475 -0.9773 -1.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0108 0.8568 0.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 -0.0367 -0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3028 0.0129 0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9030 1.3538 -0.4552 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 -0.2846 1.4543 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7661 -0.0252 -1.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8861 0.6726 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8005 -1.4759 1.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0761 -2.8289 0.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2732 -2.4213 1.8746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 -2.7265 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8980 -1.1527 -1.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2716 -1.8452 0.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4242 -1.7611 -1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0310 1.5401 0.9252 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8645 -1.6810 -1.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4374 1.6011 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 1.6790 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7568 -0.7648 -0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5679 2.1899 0.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9970 1.3211 -0.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6169 1.5710 -1.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4012 0.4861 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3422 -1.2465 1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8355 -0.3336 1.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 30 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 M END > 70561442 > 0.6 > 1 6 5 4 2 3 > 22 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 0.14 18 0.1 19 0.1 2 -0.57 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.19 30 0.5 4 -0.07 5 -0.1 6 0.09 7 0.09 8 -0.03 9 0.72 > 3.6 > 6 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 3 15 16 17 hydrophobe 3 3 6 7 hydrophobe 6 8 10 11 12 13 14 rings > 17 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0434AEA200000001 > 45.4437 > 30.5 > 10498660 4 17704350000309728665 12236239 1 18343579646818382926 12507560 40 18335422340024123469 12596602 18 18271824414790048499 12670546 56 18041554725171290469 12892183 10 18187370900632013955 13296908 3 18261110747091225951 13538477 17 18131623508618514239 13583140 156 18334857247277705881 13675066 3 18260832583687261879 13760787 19 18411980282404635639 13760787 5 18059574664009021917 14252887 29 17095244700469471267 14289901 80 18186804694919348033 14787075 74 18191311687465471947 15238133 3 15697725804767225626 15239154 128 18273214214002858641 15342168 16 17896045506269225148 15375358 24 17894349986361355099 15536298 74 18343863303733548966 15669948 3 17703779366728419631 15775835 57 18201437003829660810 16945 1 18057036029025639550 17349148 13 12035445030298409225 1813 80 17982458096934964262 18186145 218 18187358805355541391 19026448 4 17895195480928163149 19050596 39 18342731940459552722 19422 9 18272649056204203727 20279233 1 17095240315387048299 204376 136 18041279988681535250 20559304 39 17988359274318802834 20645477 70 18340200791694007215 212847 35 17203610350500493771 2255824 54 18334858286544097654 22854114 111 18408038494295178030 22854114 59 18040154019691251483 23048698 100 18341332214812429427 23557571 272 15430307010385833455 23559900 14 18114744836995967610 26918003 58 17967529064947902537 296302 2 18410855473450913597 312423 11 18198639756043918048 3286 77 17459182993729777250 34934 24 18201992261396701037 3545911 37 18343302582678198244 4340502 62 18113338635065793299 449060 50 18333734649630969157 474 4 18261674878319214516 4990 188 13830134983542593997 5104073 3 18341613702964426851 59755656 215 18342459210605780836 633830 44 18336262345554376751 7364860 26 18130505250165431310 8272917 22 18335421205999951863 90127 26 18336552620977001477 > 338.11 9.47 1.71 1.16 4.93 0.15 0.12 -2.66 1.38 -1.59 0.02 0.29 0.19 -0.04 > 707.847 > 194.3 > 2 5 10 $$$$