71230511 -OEChem-04242413483D 80 81 0 1 0 0 0 0 0999 V2000 0.5024 -4.1499 -1.3403 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1056 -2.6971 1.9698 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3723 0.0875 -0.0355 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0486 -0.5015 -0.3201 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1924 1.3473 -2.1840 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6462 0.0861 1.3356 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0087 2.2204 -0.7942 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3084 -0.6256 2.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8216 4.7963 -0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4254 2.6292 0.4763 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3010 -0.3529 1.0381 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6569 -4.0021 0.0680 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1507 -3.7877 0.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 -2.5222 -0.2334 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2756 -2.8739 0.5640 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7786 -3.1203 0.2534 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6719 -1.7732 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 -2.8805 -1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5443 -1.8242 0.4556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4044 -4.2165 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 -0.3021 0.4477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3660 -1.2031 -0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9466 0.1599 -0.0548 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9214 0.2523 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6220 0.5493 0.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8306 -5.4653 -1.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 1.3128 -0.9617 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7417 -1.7893 -1.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6291 1.9723 0.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9781 1.6973 -0.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7442 2.4935 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6569 2.6515 -0.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7250 3.5374 0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9322 -0.3233 1.1408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 3.9285 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8987 -0.5377 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4776 2.0376 -3.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3545 4.2552 0.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 3.4057 -0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5694 5.5282 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3515 -4.9260 0.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7362 -4.6680 0.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 -3.7363 1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 -1.8470 -0.5577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -1.9378 0.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8525 -3.4305 -0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 -2.2750 0.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 -1.8415 1.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4108 -3.5430 -1.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9729 -1.9830 -1.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9372 -3.3847 -2.2311 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 -1.3362 1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 -3.9699 2.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8943 -5.1736 0.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4570 -4.3655 0.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4453 -1.8184 2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 0.4217 0.9528 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6467 -5.5274 -2.8395 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1920 -6.2040 -1.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 -5.6981 -1.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3992 1.1304 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1544 -1.3236 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5995 -2.8715 -1.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8023 -1.6152 -1.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8157 3.5220 -0.5482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6952 2.9230 -0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7001 2.0582 0.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0910 4.4455 0.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2926 0.4588 1.0373 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3974 -0.9477 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7476 -1.1870 0.5745 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0702 1.9967 -4.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5152 1.5544 -3.3938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 3.0902 -2.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 2.5367 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 5.5772 2.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5815 5.6240 1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3752 6.3924 0.5335 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8835 -0.6354 1.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7718 -0.0932 0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 26 1 0 0 0 0 2 15 1 0 0 0 0 2 56 1 0 0 0 0 3 23 1 0 0 0 0 3 34 1 0 0 0 0 4 24 1 0 0 0 0 4 36 1 0 0 0 0 5 27 1 0 0 0 0 5 37 1 0 0 0 0 6 25 2 0 0 0 0 7 30 2 0 0 0 0 8 34 2 0 0 0 0 9 35 2 0 0 0 0 10 29 1 0 0 0 0 10 35 1 0 0 0 0 10 67 1 0 0 0 0 11 34 1 0 0 0 0 11 79 1 0 0 0 0 11 80 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 2 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 28 1 0 0 0 0 23 27 1 0 0 0 0 23 57 1 0 0 0 0 24 30 1 0 0 0 0 25 29 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 32 1 0 0 0 0 27 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 39 1 0 0 0 0 33 68 1 0 0 0 0 35 38 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 37 72 1 0 0 0 0 37 73 1 0 0 0 0 37 74 1 0 0 0 0 38 39 2 0 0 0 0 38 40 1 0 0 0 0 39 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 40 78 1 0 0 0 0 M END > 71230511 > 1 > 1 10 13 11 5 6 14 4 12 7 2 9 8 3 > 45 1 -0.56 10 -0.54 11 -0.8 12 0.28 15 0.28 16 0.14 17 0.14 19 -0.29 2 -0.68 21 -0.12 22 -0.28 23 0.42 24 0.09 25 0.54 26 0.28 27 0.42 28 0.14 29 0.12 3 -0.43 30 0.54 31 -0.14 32 -0.29 33 -0.15 34 0.78 35 0.62 36 0.28 37 0.28 38 -0.12 39 -0.15 4 -0.36 40 0.14 5 -0.56 52 0.15 56 0.4 6 -0.57 65 0.15 66 0.15 67 0.37 68 0.15 7 -0.57 75 0.15 79 0.37 8 -0.57 80 0.37 9 -0.57 > 6.8 > 12 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 21 24 25 29 30 31 rings > 40 > 5 > 1 > 3 > 0 > 0 > 1 > 470 > 043EE42F00000001 > 112.6653 > 60.91 > 10653451 467 18115319990006980147 14279260 333 18336256839860243634 144659 178 18408892828274544788 15001296 14 18044089287898214752 15150948 74 18337675346402430637 15320291 9 18121209883836979156 15320467 1 18410575076120708200 15351339 4 18119229693919087537 15968369 153 17840285750025691217 16112460 7 18342185513055915896 19319366 153 17822004363263663522 19611394 137 17825683402570619267 20764821 26 18338508638755628454 20775438 99 16905202048582025183 21779490 112 15173355167797906663 325973 47 18194681690340822036 354706 35 18338495513351520068 463206 1 18338238279101961024 9961470 85 12938419461289249595 > 760.4 13.32 8.2 1.69 0.12 0.9 -0.87 1.29 0.75 1.02 -0.4 -2.06 -0.49 1.37 > 1556.762 > 435 > 2 5 10 $$$$