70635089 -OEChem-04182411403D 47 49 0 1 0 0 0 0 0999 V2000 -2.6315 1.7520 -1.1264 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1124 0.2057 -1.8929 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2181 -2.3663 -0.4540 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4114 -1.9022 0.6332 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1021 -0.9745 2.2521 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6554 2.0670 -0.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 -0.3937 0.2883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7815 0.0920 0.3727 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3105 2.2432 1.7362 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5729 0.8732 0.0803 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4072 0.0539 -0.4906 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6802 -0.4852 -0.0741 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1586 0.9367 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2850 -1.1825 -0.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6427 1.7714 0.7546 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2353 0.9012 -1.5248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3927 -1.1247 1.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 1.1140 0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5845 -0.8773 -2.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8751 0.9175 1.2871 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9984 0.1256 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0110 -1.2661 0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0204 0.7881 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0458 -1.9953 0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 0.0591 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -1.3327 -0.5214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3920 1.4113 1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7358 -1.1589 -0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5677 1.3576 1.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9053 1.8090 1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8648 2.8034 0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8993 0.3576 -2.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1377 0.3989 -1.1579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5274 1.9104 -1.8377 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9370 -0.6565 1.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0477 -0.5151 -3.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1157 -1.6747 -2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3735 -1.2654 -1.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5125 0.3828 2.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8921 -2.3311 1.3729 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0315 2.1402 2.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5333 2.7191 2.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 -1.7948 1.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0316 1.8692 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0555 -3.0789 0.2307 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8491 0.5744 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 -1.9003 -0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 19 1 0 0 0 0 3 14 2 0 0 0 0 4 17 1 0 0 0 0 4 40 1 0 0 0 0 5 17 2 0 0 0 0 6 18 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 8 35 1 0 0 0 0 9 20 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 15 29 1 0 0 0 0 15 30 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 18 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 70635089 > 0.8 > 1 25 18 9 23 37 10 32 47 28 4 17 36 44 38 42 39 33 35 27 34 31 20 21 13 26 16 15 11 40 6 8 30 29 12 3 43 24 41 46 7 45 5 14 48 22 2 19 > 33 1 -0.45 10 0.44 11 0.54 12 0.36 13 0.23 14 0.58 17 0.66 18 0.57 19 0.28 2 -0.54 20 0.47 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 35 0.37 4 -0.65 40 0.5 41 0.36 42 0.36 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.57 7 -0.59 8 -0.65 9 -0.99 > 6.8 > 12 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 cation 1 9 donor 3 13 15 16 hydrophobe 3 4 5 17 anion 6 21 22 23 24 25 26 rings 7 1 7 10 11 12 13 14 rings > 26 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 0435CE5100000001 > 68.6466 > 60.954 > 11545043 162 18407478868683393457 12011746 2 18336539430589058412 12166972 35 17846490469987289017 12236239 1 17022623074468136372 12592029 89 17203322287049232654 12616971 3 16271930449615418049 12633257 1 17988932192564562802 12788726 201 17418100875977433784 128620 24 12612751290111564944 13583140 156 18412254051909154901 13675066 3 18336539512177801121 13914758 101 17346596323377039873 14341114 176 18410298033587209392 14420673 8 18263926523382474866 14573314 32 18259701185947934798 15183329 4 18340767048951295464 15788980 27 17632292376101528145 17349148 13 16988846089863007288 17844677 252 18409454704005976840 1813 80 16732699467505077628 18222031 100 16515960462419669211 20567600 75 18408322163942284966 21033648 29 18341878697793166705 21150785 3 13334736864780468219 21315759 148 17822018643882093146 21682296 61 18271529688900543774 2215653 11 18339632369804258876 22950370 63 18113620058502779000 23402539 116 13470689239206901408 23559900 14 18186798088774733245 23569943 247 15839883806912459502 3004659 81 18262799563399236802 345986 75 17345186706525976354 4325135 7 10809353234513228424 465052 167 18202569475638015630 5104073 3 18409724058400063864 54039377 194 18268717117964095350 57724786 102 17346319370610729848 59755656 215 18263918848301758061 9981440 41 12535629388223649333 > 494.63 14.25 2.13 1.62 7.36 0.11 0.3 2.3 -1.33 -0.25 -0.33 -0.77 0.01 1.58 > 1037.989 > 282.3 > 2 5 10 $$$$