3034396 -OEChem-04232413283D 59 62 0 1 0 0 0 0 0999 V2000 5.4080 -1.1924 0.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7850 2.6139 0.9291 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2829 0.0548 -1.6664 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4735 0.9505 2.3604 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -1.8715 -0.3163 N 0 0 1 0 0 0 0 0 0 0 0 0 1.6656 1.3477 -0.8415 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0903 -0.5143 -0.9254 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6303 -1.6964 -0.0305 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5846 -0.2424 -0.5606 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1948 0.3826 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4582 -2.5041 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2819 0.0444 -0.7014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9655 -2.7250 -0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3965 -0.7027 -0.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3049 -2.1749 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 -1.7917 1.5040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6680 0.6281 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5016 0.1858 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 1.4652 -0.5860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7312 -3.2305 1.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8706 0.0323 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3069 1.3953 1.2317 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8896 0.7306 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 2.5984 -0.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7018 1.1582 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1912 2.4204 -0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4134 -1.5754 1.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 3.4242 2.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2560 0.7891 -2.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -0.5947 -2.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5615 -2.1561 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7239 -0.2954 -1.6510 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9821 0.5484 0.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 1.3662 -0.8311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -3.5389 -0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5879 -2.5701 -1.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0086 -2.8007 -1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 -3.7423 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1367 -2.6864 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3725 -2.3881 0.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5211 -1.3049 1.8958 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7499 -1.3167 1.9565 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0583 2.1155 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5213 -3.7711 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7881 -3.7709 1.8365 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 -3.2634 3.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6606 1.3578 -0.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4418 3.5819 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7599 1.0523 0.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8550 3.2812 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7445 -2.6156 1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4124 -1.4997 2.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1129 -0.9504 2.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 2.9241 2.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 3.6385 2.6718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 4.3674 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4802 0.2421 -3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8788 1.7801 -2.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1849 0.8817 -1.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 27 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 43 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 2 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 1 0 0 0 0 17 23 2 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 25 2 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 M END > 3034396 > 0.8 > 1 12 22 5 15 24 23 2 8 26 11 18 20 27 6 14 17 10 9 7 19 21 4 16 25 3 13 > 29 1 -0.36 11 0.27 12 -0.33 13 0.27 14 -0.18 15 0.18 17 -0.12 19 -0.15 2 -0.43 21 0.08 22 0.71 23 -0.07 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.28 3 -0.36 4 -0.57 43 0.27 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 0.03 7 0.45 9 0.14 > 7.2 > 11 1 1 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 5 6 12 14 18 19 rings 6 18 19 21 24 25 26 rings 6 5 7 12 13 14 15 rings 6 5 7 8 9 10 11 rings > 29 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 002E4D1C00000001 > 82.8505 > 56.017 > 10366900 7 18130785676589847185 11405975 8 18333450963036290466 11513181 2 17630617716828821125 11552529 35 18191311687444873154 12107183 9 18266459798573245474 12422481 6 18121214282500305226 12596602 18 18113337539390002208 12633257 1 18187365389978249626 12788726 201 18202561757318307153 13140716 1 18334580152898761102 13583140 156 17530971293028050161 14466204 15 18130504142042685816 14739800 52 17987503983623163768 14767858 380 18130773587010997629 14790565 3 18339091479568124676 15064981 113 17560800996566915444 15475509 8 18056218899287920494 17818456 19 18342741810716398488 20739085 24 18114188540701164660 21033648 144 18333447664026712365 21033650 10 17274005504553867028 21859007 373 17096911495830933245 23559900 14 18334853956874029020 23569917 315 18342736303904863367 2838139 119 18188759566611899605 3117164 225 18335424509262605530 335352 9 18410007729117983822 3633792 109 18263631884662895933 392239 28 18269856335946435323 4073 2 17677050273817602890 44880168 125 13479402843076985416 460360 51 18336000734827913798 469060 322 17981918493937883203 474 4 18411136913693573583 5104073 3 18334576884560362362 6328613 192 18337683009705274924 6371009 1 18270952475518929392 9981440 41 18271529710834290275 > 563.37 13.17 3.53 1.75 5 0.13 -0.64 -5.01 1.53 -0.32 -1.52 -2.82 -0.3 -0.75 > 1207.873 > 311.1 > 2 5 10 $$$$