21215037 -OEChem-04262418473D 56 58 0 0 0 0 0 0 0999 V2000 2.4708 -1.0578 0.0001 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.6830 0.9448 0.8084 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7051 -0.8797 -0.0553 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2851 -0.0805 -2.3069 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9652 0.4918 -0.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6477 1.1876 0.9559 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0183 0.9159 0.8823 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9848 1.4296 1.5677 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6581 2.5240 1.5332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8129 0.5086 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7719 -0.8026 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4581 0.5323 0.6506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5699 0.0419 -0.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0366 0.0185 0.5139 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1610 -1.6715 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0811 1.0150 -1.7941 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -1.4619 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6863 3.5590 0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5800 -0.8551 -1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5048 -0.8944 1.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 -0.8653 -1.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3121 -1.8653 0.8806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6450 -0.6664 -1.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8646 2.3237 -1.7681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3577 -1.0671 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0525 -1.7716 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5151 -1.7913 1.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6912 -1.6665 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1908 -0.0654 1.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4023 1.3407 -2.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4603 0.6289 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7586 2.6589 2.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5356 2.6405 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1284 -2.6371 -0.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 0.5695 -2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 1.2284 -1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6898 4.5682 0.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 3.4663 -0.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 3.4488 -0.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0099 -0.8500 -2.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 -0.9160 2.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7145 -0.5520 -2.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 -2.3348 1.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9306 2.1525 -1.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4911 3.0026 -2.5412 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7666 2.8254 -0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8395 -2.4696 -0.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8835 -2.5044 1.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2343 -1.9910 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4571 0.7013 1.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4102 -0.6998 1.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9495 1.6541 -3.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9581 1.6691 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 1.8064 -2.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5461 1.5242 2.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8380 1.9570 1.4155 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 12 2 0 0 0 0 3 25 1 0 0 0 0 3 29 1 0 0 0 0 4 23 1 0 0 0 0 4 30 1 0 0 0 0 5 31 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 10 2 0 0 0 0 7 14 1 0 0 0 0 8 31 1 0 0 0 0 8 55 1 0 0 0 0 8 56 1 0 0 0 0 9 18 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 24 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 26 1 0 0 0 0 19 40 1 0 0 0 0 20 27 1 0 0 0 0 20 41 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 28 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 31 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 21215037 > 1 > 1 12 10 5 15 23 22 19 26 16 24 9 25 3 7 6 21 17 8 18 20 2 4 14 11 13 > 39 1 -0.24 10 0.65 11 0.12 12 0.62 13 -0.14 14 0.18 15 -0.18 16 0.14 17 0.03 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.34 3 -0.36 30 0.28 31 0.57 34 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 55 0.37 56 0.37 6 -0.42 7 -0.63 8 -0.8 9 0.3 > 8.4 > 9 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 10 11 12 rings 6 13 14 19 20 26 27 rings 6 17 21 22 23 25 28 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0143B73D00000001 > 97.2421 > 45.683 > 10 15 17167865253731425479 12166972 35 18040437702824621212 12373685 5 13254788002126812196 12596602 18 14634859834809523117 13782708 43 18263640839232611299 13914758 101 16845572002787233627 14117953 113 17917439700928676206 14294032 229 18127428751526689680 14347424 109 17704066309736354184 14933364 13 17313104155074753494 15064981 113 15482406282874971089 15183329 4 17561369486621640807 17349148 13 17489595605734308810 17844677 252 17603303765426524806 19377110 9 12396566455902953773 20105231 36 16153433822311126499 20511986 3 14836116650311779814 21223535 225 17632009746522848761 21344244 181 14562528436738306080 21344244 78 10591494833336230766 21792934 111 18201711843836332392 21792961 116 18261386690213752558 23522609 53 18263946451967379341 23559900 14 18270672203296118170 23569914 2 16377146093296257460 24771293 8 17702644697163042600 24893992 56 18342177787511881131 2747138 104 14634876348905898925 2838139 119 17846777421822508769 3004659 81 18334293172370127898 3103668 31 18267868276504829544 335352 9 18273214209449175143 34797466 226 16588029022057976998 4098825 35 17748827401615983290 44317340 157 17603872234507808612 4874694 18 13758347861144352158 5758199 1 12107787389236799895 57724786 102 18266454493872468249 59755656 520 18409444796091639243 6004065 56 8862932884112294247 6394761 36 18412545392853070939 9689198 14 16950003629940987485 > 603.39 21.73 2.52 1.78 15.83 1.69 0.63 -0.29 0.66 -2.21 -0.4 0.4 0.72 -0.89 > 1277.662 > 340.4 > 2 5 10 $$$$