8838608 -OEChem-05241307453D 45 47 0 0 0 0 0 0 0999 V2000 -3.8085 1.0269 -0.2332 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 1.2315 -0.3056 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0612 -2.3801 0.4802 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8981 2.4160 0.2746 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8342 0.1171 -0.2448 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4727 -0.1582 -0.0137 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 -0.9431 0.1905 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6897 -1.2682 0.2512 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.3111 -0.0988 0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8439 -0.4234 0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0323 0.5054 -0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9805 0.3157 1.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0023 -0.2112 -1.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3411 0.6179 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3627 0.0909 -1.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7807 -0.8657 0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4829 -0.2107 -0.1303 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2039 0.4417 0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7087 -1.8456 -0.2563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5549 0.7693 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0598 -1.5182 -0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4870 0.8289 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 -1.2078 0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2152 0.3293 -0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0762 -0.2253 0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4420 1.3639 -0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9321 1.3017 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6006 -0.8290 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6159 -1.2118 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4534 0.4081 2.1374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4921 -0.5324 -2.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8520 0.9385 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8906 -0.0020 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5253 1.2288 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4005 -2.8693 -0.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8082 1.7993 0.4312 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7719 -2.2915 -0.6466 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0797 -0.0669 0.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7493 1.6027 0.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.7674 1.2116 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4470 -0.6524 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8186 0.7617 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1412 0.9604 -1.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3845 0.6114 0.4492 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3694 2.2946 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 24 1 0 0 0 0 2 24 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 4 26 2 0 0 0 0 5 17 1 0 0 0 0 5 26 1 0 0 0 0 5 41 1 0 0 0 0 6 23 1 0 0 0 0 6 25 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 24 2 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 15 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 26 27 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 M END > 8838608 > 1 > 1 33 56 25 13 23 43 64 41 6 15 57 42 34 16 59 40 26 5 65 9 20 17 50 8 51 46 62 45 53 44 10 18 54 29 47 24 3 38 60 21 58 28 7 63 27 52 22 48 35 61 11 19 37 12 30 49 39 36 14 2 55 31 32 4 > 37 1 -0.29 10 0.37 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 0.12 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 0.14 23 0.54 24 0.43 25 0.44 26 0.57 27 0.06 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.37 42 0.37 5 -0.55 6 -0.49 7 -0.34 8 -0.34 9 -0.14 > 8 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 2 7 8 24 25 rings 6 16 17 18 19 20 21 rings 6 9 11 12 13 14 15 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0086DDD000000001 > 65.888 > 40.597 > 10 15 17967249806195350634 10165383 225 18410009953847414122 10299344 5 17775282751488020135 10319688 140 18194118512755400859 10391435 84 18041001756532098035 106641 1 17385725806924772897 11315181 36 18201721752716260859 11638347 137 15574708085271808792 12013929 94 18272088349389755855 12089408 11 17846498106823866427 12144603 126 18131352991105558945 12522641 33 17917996066106616534 12664476 115 18343015602107906488 12838862 33 18041267833549794523 14123256 10 18187365411542607255 14251764 18 17917711292752601681 14251764 46 18410011035203311084 14344974 52 17203322369091389296 14428016 248 18202005426067685905 14617042 71 18336550525355572116 15065858 18 17676486130121930907 15419008 47 17385718089539112197 15461852 350 16630802236787508327 15510794 2 18040720268301460579 155225 1 18409449211502369428 15773216 30 15841005364638449372 15840311 113 18412830209989948244 15849732 13 18113901555118064847 15980000 95 18131071524303221577 1754911 235 18131069346173448804 195137 175 17989491822914063169 20812841 46 18113894954496934498 21150785 3 17632577158519308030 21362267 2 18340472461256106392 21362267 20 8430016665620774457 21362267 313 18263356988916556891 22224240 67 18040152929228825762 24771293 8 18410299090313181645 249057 3 16588311601104916471 3092352 35 17418093213033091038 335352 9 18060134354388168783 34797466 226 18131356285250490830 4017518 198 15195285344072704957 4073 2 18335143115284112115 4325135 7 18343300358191029205 44426699 302 16371299960202149708 5028188 123 16845285077338788669 5758199 1 18411700976317980643 59682541 35 17968101936465655841 6201320 215 13335278868242223967 6691757 9 16845577539818119815 67123 10 18341894100067524967 9663363 56 17095521795882637821 > 531.68 37.47 1.66 0.86 15.31 0.17 -0.02 -14.96 -2.02 -3.88 0.06 1.54 -0.02 -0.1 > 1108.158 > 301.5 > 2 5 10 $$$$