6018 -OEChem-04182423583D 50 52 0 1 0 0 0 0 0999 V2000 2.1525 -2.0472 0.2632 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4368 -2.2015 -0.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7281 -0.2002 0.9361 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2149 1.8266 -0.5154 N 0 0 2 0 0 0 0 0 0 0 0 0 0.4822 0.7351 -1.2050 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7194 0.2454 0.7137 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7447 1.4253 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4269 -0.4663 -1.3891 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3675 3.0215 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8914 0.4454 -0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0757 -0.8704 -0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0600 0.6276 0.0937 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9195 2.8016 0.3665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5702 1.4655 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0926 -0.5110 0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5533 -0.7763 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8528 1.2304 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 -1.0212 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6099 -1.6652 -0.7635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8323 -0.9973 -0.2844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4803 0.0032 0.4306 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2163 -3.2148 0.4867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8310 0.1436 0.0992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 1.0889 -2.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 -0.1137 1.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9341 1.1472 1.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 2.2759 1.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2229 -0.1875 -2.0893 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9319 -1.3358 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1098 3.3376 -1.4515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9303 3.8607 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 0.9750 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4767 1.4785 0.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6244 3.6063 0.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7012 2.8692 1.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0280 -0.1156 -0.2977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0918 -1.5742 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3615 2.0128 1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 -0.1942 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2088 -1.7210 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5124 -1.5525 1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1950 -2.5116 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5111 -2.1056 -1.2168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -1.3662 -1.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1516 -3.4612 0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7649 -4.1103 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5867 -2.8928 1.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8164 1.2130 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7542 -0.0843 0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8116 -0.4432 -0.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 21 1 0 0 0 0 3 23 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 16 2 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > 6018 > 0.8 > 1 5 7 3 4 6 2 > 21 1 -0.57 10 -0.14 11 0.45 13 0.14 14 -0.14 16 -0.15 17 -0.15 2 -0.36 20 0.08 21 0.08 22 0.28 23 0.28 3 -0.36 37 0.15 38 0.15 4 -0.81 5 0.41 6 0.06 7 0.27 8 0.06 9 0.27 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 3 15 18 19 hydrophobe 6 10 14 16 17 20 21 rings 6 4 5 6 7 8 11 rings 6 4 5 9 10 13 14 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 0000178200000001 > 90.7739 > 40.696 > 10366900 7 17846208947549172739 1100329 8 18337113461948649251 11370993 144 17346042147656487450 11552529 35 17632007641223917879 11796584 16 17385728002111926099 12011746 2 18342174427797558829 12236239 1 17822295669030162821 12251169 10 18272090495923396245 12553582 1 18336255778064149243 12633257 1 18131072636197356737 12670546 177 12179848311663353465 12714826 92 17822003186342488261 12788726 201 18261110708115157241 12916748 109 9655576326738958869 13140716 1 18269842067890997505 13544653 18 18187362155646140964 13583140 156 13758064212587174382 13675066 3 17775276128827596232 13911987 19 14708082894283369566 14081887 123 18341043009131872026 14341114 176 18343026588095516626 14341114 328 18411421713417842520 14787075 74 18187929547086350316 14790565 3 17545886387550901780 15196674 1 18339642359739920563 15209289 33 18260831483985964146 15375462 189 18187361026027518258 15527383 91 18342454854923678832 16945 1 18269260301644109180 17349148 13 17458350698050883706 17492 89 18049725414931222147 1813 80 17822298950823072860 19141452 34 18343302578620737655 200 152 16226047760827032596 20600515 1 18271819998899308317 21267235 1 18411146813534941031 22122407 14 15698000755672770523 22950370 63 18408889555355860350 23366157 5 17972605664731711253 23402539 116 18341323448641915958 23557571 272 18129391418821155052 23559900 14 18339637953356968433 23622692 118 18127966628162078583 23622692 88 18341896286089847309 335352 9 18411139143551610285 4340502 62 13973969813771287965 5104073 3 18270680994814572483 5486654 36 18187933944906411331 9709674 26 18119812662609567507 > 450.74 10.53 2.88 1.09 1.26 0.1 -0.02 -5.51 2.9 -1.34 0.11 0.61 -0.1 -0.11 > 950.6 > 253.3 > 2 5 10 $$$$