66486438 -OEChem-04252408283D 42 45 0 0 0 0 0 0 0999 V2000 0.1577 1.3179 -2.4550 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0663 -0.2623 -1.2566 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1073 -1.2496 0.6383 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6051 1.8757 -0.2463 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3202 0.4433 -1.5264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1301 -1.4829 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3395 -0.5918 -1.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1008 0.2549 -1.8311 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0754 -1.9483 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 -0.6351 -0.2704 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 1.2994 -0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3112 -2.2556 -0.5547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0498 0.0613 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2336 -3.1652 1.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4419 -3.4604 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5618 0.7688 0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3188 2.6256 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3987 -3.9198 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8311 -0.4061 1.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4767 1.1961 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9552 1.5645 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7122 3.4212 0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5305 2.8907 1.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9989 0.2661 1.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3388 1.3916 0.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 -0.2097 -1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1799 1.0998 -2.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1163 -0.1982 -2.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1391 -1.6071 -2.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1555 -1.9955 -1.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5653 -3.5260 1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3564 -4.0399 0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9185 -0.2549 0.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6815 3.0533 -1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4923 -4.8543 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5512 -1.2944 1.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9118 1.6366 -1.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5954 1.1526 2.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3816 4.4539 0.8480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8374 3.5105 2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6243 -0.0807 2.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2400 1.9513 1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 3 10 2 0 0 0 0 4 20 1 0 0 0 0 4 25 2 0 0 0 0 5 11 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 20 2 0 0 0 0 14 18 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 21 1 0 0 0 0 16 33 1 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 24 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 M END > 66486438 > 0.6 > 5 26 42 3 39 14 10 33 12 40 2 21 9 45 25 13 37 4 44 11 36 1 24 22 38 43 23 7 20 16 41 18 28 19 34 27 17 6 15 46 35 30 32 8 31 29 > 38 1 -0.57 10 0.3 11 -0.14 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.48 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 3 -0.63 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 5 0.44 6 0.12 7 0.12 8 0.57 9 0.18 > 3.4 > 7 1 1 acceptor 1 3 acceptor 1 4 acceptor 6 11 16 17 21 22 23 rings 6 4 13 19 20 24 25 rings 6 6 9 12 14 15 18 rings 7 2 3 6 7 8 9 10 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 03F680A600000005 > 96.2492 > 35.536 > 10006869 2 17838345433850991589 1100329 8 18193562388168273851 11115154 58 17910936253002323439 11552529 35 18192421086277177354 11578080 2 17271485462161688366 12107183 9 18191573178460800586 12160290 23 18115323283460977143 12293681 160 18194090089267711631 12633257 1 18261661607112544722 12788726 201 17975433599910915495 13140716 1 17682967952203503987 13583140 156 17489017267129577722 13965767 371 17827082805503564461 14178342 30 18335709363930288926 14251757 17 15554148325243090888 14468879 13 17561367279108625668 14537116 161 10158006781810965593 14565420 104 17983591719192752177 14713325 29 18270401710482549058 14787075 74 18343010113033628917 15163728 17 17346326972623546516 15338160 23 18267869569864485480 15475509 84 17320450173113256483 20510252 161 18190170368267710478 21401589 2 18059857238160069113 21731228 192 18336267821331788719 21756936 100 18273490161477783896 22182937 141 18341613749903078992 23419403 2 17472389507148135639 392239 28 18340496655322414473 427121 178 18197797513231349027 4616759 239 17610603586706958896 469060 322 16805596031622266491 5104073 3 18191004872872792376 5262128 65 9437958765377914505 633830 44 17914334580674416821 7288768 16 18059304153846941825 7808743 9 18412833503507261888 9981440 41 17775277249176140598 > 493.68 8.67 4.35 1.81 10.67 2.38 0.48 -7.3 -4.31 -5.01 -1.83 -0.3 -0.56 -1 > 1088.878 > 260 > 2 5 10 $$$$