15811847 -OEChem-04182409203D 45 48 0 0 0 0 0 0 0999 V2000 1.8940 2.4737 0.0176 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3122 -3.6685 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 0.4182 0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1745 1.6689 0.0085 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -0.7947 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1583 0.2150 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1125 -1.7868 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3787 -1.1467 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -0.7487 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8582 0.4607 0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1464 1.2507 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8767 1.6299 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1532 -3.1970 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 0.9306 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3373 0.5305 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 0.7918 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2494 0.7889 1.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9927 -4.2089 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2921 0.3411 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0429 0.5501 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0248 0.5765 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6101 0.4922 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6118 0.4896 1.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4362 0.6156 1.1976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4180 0.6423 -1.2181 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7493 0.0230 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1238 0.6620 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3446 -1.6339 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -1.6659 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3380 2.5843 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7196 0.9084 -2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7227 0.9033 2.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6041 -4.0773 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6009 -4.0708 -0.9056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5885 -5.2253 -0.0109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5210 0.5153 2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4885 0.5624 -2.1542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1286 0.3775 -2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1317 0.3729 2.1517 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9858 0.6310 2.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9535 0.6784 -2.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2468 0.4462 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8968 -1.0615 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2449 0.4435 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2086 0.7133 -0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 28 1 0 0 0 0 9 10 2 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 30 1 0 0 0 0 13 18 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 31 1 0 0 0 0 17 23 2 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 26 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 27 2 0 0 0 0 24 40 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 15811847 > 0.8 > 1 8 15 2 5 13 9 17 6 3 4 16 14 7 11 10 12 > 39 1 -0.57 10 0.14 11 0.57 12 0.4 13 0.6 14 0.09 15 0.03 16 -0.15 17 -0.15 18 0.06 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 0.15 29 0.15 3 0.29 30 0.06 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 45 0.15 5 -0.2 6 -0.24 7 -0.09 8 -0.15 9 -0.11 > 4 > 7 1 1 acceptor 1 2 acceptor 3 3 4 12 cation 5 3 5 6 7 8 rings 6 14 16 17 19 22 23 rings 6 15 20 21 24 25 27 rings 6 3 4 5 9 10 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00F1450700000001 > 82.2988 > 35.628 > 10050765 1 18050287265372671324 102385 1 17688588264712759765 10835480 77 18130221696736130288 1100329 8 18340205318362794193 11135926 11 18411415095295486191 11524674 6 18341613741614032503 11578080 2 17842833602009242288 11646440 116 18202571686850302481 11719270 70 18336259059656624763 11991303 11 17967818300873235063 12107698 1 16487255465135601296 12236239 1 17530966916967993812 12597179 24 18273221901847015894 12741549 16 13695859355874292326 12838862 33 18337936953377115312 13140716 1 18267021854577636392 13533116 47 17988644039578364606 13540713 4 17899136006306757741 13540713 5 17913206456586308217 13631057 29 18128807716409199087 13692114 37 18129653235764843575 13914758 101 16128385843892416016 13968360 50 18335134259256401463 14028597 1 17774447066262526466 14117953 113 18335137579271292781 14790565 3 18410583911175047113 14866123 147 18339081626016881419 14933364 13 15791730801894017557 15042514 8 18264210390339295827 15131766 46 16155982641231452956 15183329 4 18413107260184797596 15849732 13 17748828527403875948 15927050 60 18411979169650403583 16728300 4 17461696443225312066 16994733 274 16200430264748800115 17913733 40 18342190959649382251 18681886 176 18335977661910470569 20554085 129 18130209506885461674 20567600 254 18410288103902421679 20771845 171 17822020770155155102 21033648 29 17488447733238828778 21054139 6 18271795874595287399 21236236 1 18339360889744460095 21781051 124 18115328755080273194 21781055 127 18129123168413141696 21859007 373 18042943459581164972 22224240 67 18413668024226458825 22311459 1 18410856555429634060 22956985 138 17754730529639181786 23516275 137 15792577331326997113 23536379 177 15769779043803123877 23559900 14 18200031880374673192 23569917 315 18341054098691126871 23569943 247 17558566711530103910 23576562 1 17969790876183026268 249057 3 18334580174906594692 283562 15 18200035032121299432 3178227 256 18336559278028910073 335352 9 18411138060945681468 340366 18 18187931745746025252 3411729 13 18114741525682034931 34797466 226 11818997353830976954 38695281 34 17917714599709245319 4017518 198 18273500074869725294 404807 14 14974377884136821508 4073 2 17203038699085619380 4093350 32 17203056174880798479 4340502 62 18412546500480061495 484989 97 18194681690932016363 5104073 3 18265329702204007496 5385378 56 18339368456922805139 5486654 2 18411983567927886381 5758199 1 18272091582840123409 59755656 215 18411700954642326804 59755656 520 18343576360952494375 6669772 16 18343587304608838374 > 533.95 17.78 2.89 1.05 0.4 4.84 -0.01 -8.53 -0.05 -0.35 -0.01 0.18 -0.28 0.02 > 1191.331 > 284.8 > 2 5 10 $$$$