70021580 -OEChem-03282421323D 34 35 0 1 0 0 0 0 0999 V2000 -0.0254 1.9683 0.1168 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7625 -2.3302 -0.4426 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 1.5156 0.4672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4254 -1.3530 -1.1424 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0146 -1.3644 1.0997 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4599 -0.5566 0.5219 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3019 0.5117 1.1754 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5715 -0.2946 0.8686 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5209 -0.2017 -0.3988 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7214 1.3264 -0.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 -1.3218 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6251 0.2705 -0.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6875 1.7778 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 1.9129 -1.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 -1.0259 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8135 -0.6918 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9322 -0.1431 -1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 0.6253 2.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0162 -0.6910 1.7932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1798 -0.5005 -1.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2243 0.4660 -1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7128 1.4611 0.5720 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 1.3655 1.7755 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7077 2.8704 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4509 1.6541 -2.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1364 1.5286 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2271 3.0058 -1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2306 -0.8915 0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4793 -1.6538 -0.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4809 1.3443 1.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5670 0.0773 -2.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7388 -0.8784 -1.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 0.7729 -0.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2138 -1.8945 -0.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 11 2 0 0 0 0 3 12 1 0 0 0 0 3 30 1 0 0 0 0 4 15 1 0 0 0 0 4 34 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 M END > 70021580 > 0.6 > 1 11 14 13 12 10 7 2 9 3 4 6 15 8 5 > 15 1 -0.45 10 0.23 11 0.58 12 0.28 15 0.66 2 -0.57 3 -0.68 30 0.4 34 0.5 4 -0.65 5 -0.57 6 -0.59 7 0.44 8 0.05 9 0.36 > 3.8 > 10 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 13 14 hydrophobe 3 4 5 15 anion 4 6 7 8 11 rings 7 1 6 7 8 9 10 11 rings > 17 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 042C71CC00000001 > 43.9439 > 54.535 > 10062212 137 18338228246522594218 10498660 4 18114173121288952900 10756046 5 18118395155576390110 11132069 177 18408318904157156681 11206711 2 18335409180080811325 12011746 2 18342176627464561209 12138202 97 18117264870681576389 12186901 62 18334017168300537590 12824470 246 13973383726565149612 12932764 1 18041275461585844272 13140716 1 18411411783242893360 13296908 3 18131063840447335848 13299463 15 18341324535326423689 13380535 21 18268434525160873891 13675066 3 11887684991183049182 14614273 12 18261103037619700501 15775835 57 18114467747544901876 16945 1 17749104521443127928 17357779 13 18266722744828945583 17844478 74 18336551606948014507 18186145 218 18342735192040069616 19422 9 17203333363463998266 20525323 117 18409727348671851539 20871999 31 18335130960916333453 21061003 4 18201723985044278489 21501502 16 18265045838824637443 22094290 60 18333735723367570318 22182313 1 18267284577711509696 22802520 49 18272088232486070260 2334 1 18410284822257166416 23402539 116 18342738495043681828 23419403 2 14464496216007743979 23557571 272 18340776961403498972 23559900 14 18201999886166223554 25 1 18266743476530587920 2748010 2 18339625832822232520 2871803 45 18339911701729666191 3286 77 16988559173057354490 81228 2 17622707035853081010 > 325.24 6.64 2.18 1.18 6.34 0.11 -0.17 -0.43 -1.83 -1.36 -0.21 -0.42 0.21 0.27 > 659.774 > 193.2 > 2 5 10 $$$$