44142203 -OEChem-05072403403D 53 57 0 1 0 0 0 0 0999 V2000 -5.9010 2.5658 0.9773 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9400 1.2207 -2.2264 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2048 -1.0663 -2.4170 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6283 -2.1503 2.4060 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4156 -0.1480 1.2584 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5769 -0.1460 -1.0723 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2801 0.6328 0.2444 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7563 0.6608 -1.7035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6578 1.1080 0.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 -1.6020 -0.8003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4902 1.1371 -0.4864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6228 -0.0824 -1.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 -2.2135 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 -1.5051 1.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3485 0.5678 2.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1291 1.5321 1.8709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7975 1.5883 -0.4076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5565 -2.3852 -1.7877 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9646 -3.5512 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4508 1.9759 1.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2790 2.0051 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7405 0.5778 1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9065 -3.7142 -1.5469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6200 -4.2938 -0.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0684 1.4281 -3.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6314 -0.4449 1.8859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1430 1.6092 0.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 2.9157 -3.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 -0.4360 1.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4363 1.6182 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3273 0.5954 0.5153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3079 1.5356 0.0429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4141 0.0673 -2.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 1.5362 -2.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9882 1.5907 2.2864 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 0.0957 3.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 1.5278 2.7506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4246 1.6113 -1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 -1.9701 -2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 -4.0386 1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8264 2.3063 2.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 -4.2948 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8895 -5.3283 -0.1270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8756 0.9671 -4.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9568 0.9700 -2.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 -1.2540 2.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4640 2.4168 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4015 3.3885 -3.6889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4623 3.3951 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1467 3.1109 -3.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6186 -1.2321 1.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7494 2.4215 -0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3342 0.6025 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 12 2 0 0 0 0 4 14 2 0 0 0 0 5 7 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 2 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 17 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 15 22 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 24 1 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 24 2 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 25 28 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 29 1 0 0 0 0 26 46 1 0 0 0 0 27 30 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 29 51 1 0 0 0 0 30 31 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 44142203 > 0.8 > 1 28 19 9 15 26 23 24 22 2 12 18 16 11 3 25 4 13 8 6 20 7 21 5 10 14 27 17 > 42 1 -0.18 10 -0.14 11 -0.14 12 0.66 13 0.09 14 0.54 15 0.44 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 0.18 22 -0.14 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 5 -0.66 51 0.15 52 0.15 53 0.15 6 0.2 7 0.44 8 0.14 9 -0.14 > 5.4 > 7 1 3 acceptor 1 4 acceptor 5 6 7 8 9 11 rings 6 10 13 18 19 23 24 rings 6 22 26 27 29 30 31 rings 6 5 6 7 10 13 14 rings 6 9 11 16 17 20 21 rings > 31 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 02A18E7B00000001 > 90.0581 > 35.828 > 107951 10 17988918955301068959 11115154 58 17691097746134026823 11578080 2 17127933284147547128 11763715 3 17764027265223092818 1200032 147 16055213268181995257 12156800 1 18126868181342994887 12597179 24 17846502508516615303 12633257 1 18264752325803253674 12788726 201 17904782302988638439 14028597 1 17030525474684463259 14251757 17 15267066887002753024 14468879 13 17060330860002420568 14713325 29 17845933056035358034 14955137 171 17386014914438410468 16090146 7 18115014324956909903 17980427 23 17894634734388157257 20567600 347 17560236912557270185 20691752 17 17844550815232291073 21033648 29 18189033348928428776 23419403 2 16125883449653218607 23559900 14 17757294586960717277 27425 322 18201432575676986361 35225 105 18194989519337010179 376196 1 16772655625364007456 4058900 60 18056197978085899513 469060 322 15575265622780726690 5845 1 9914853761776706891 59444896 2 17969799664229315143 59755656 215 16558461981613511297 6669772 16 17916587527165436974 6786 2 18059024890836430107 9981440 41 17275098431885567358 9999458 23 17984981484129765483 > 617.25 8.18 4.14 3.05 1.97 4.91 2.01 -7.99 -3.71 -4.11 0.72 1.95 -1.1 -2.49 > 1365.59 > 332.1 > 2 5 10 $$$$