16746465 -OEChem-05062421283D 77 81 0 1 0 0 0 0 0999 V2000 -0.0706 -2.7106 2.1044 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 -0.9596 -1.4823 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 0.6298 2.4385 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2491 1.7635 1.8050 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1601 3.0731 -2.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0110 0.8066 0.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 2.8497 -1.0914 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9975 -1.7190 -3.3543 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6862 -4.0502 0.3812 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6113 -4.3804 -0.6984 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -5.0585 0.5020 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2566 -5.8113 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2330 -5.8877 -0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4534 -0.8673 0.0048 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8894 -1.9987 0.9537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 -2.9424 1.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1843 -0.1651 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 0.1322 -0.2878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9860 -0.2268 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1818 0.5462 1.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1628 0.4030 0.1201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7959 0.0170 0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3580 1.1601 -1.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1483 1.1142 1.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9825 1.1847 2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3596 0.2971 -0.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3778 2.0729 -1.4766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8159 0.9296 0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6067 1.9577 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2712 -0.4095 -1.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6759 0.8807 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0353 -1.0823 -2.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2095 1.3798 3.6479 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9717 2.1573 -0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6375 0.1617 0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1057 2.4514 3.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2289 2.7150 -0.7316 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8949 0.7195 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8764 3.1195 -2.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1419 -0.2717 1.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 4.0230 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1905 1.9961 -0.0216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4303 -3.6882 -1.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6539 -4.3093 -0.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1409 -5.6548 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3390 -4.5913 0.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8035 -6.5165 -0.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4890 -6.0406 -2.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8045 -5.4205 -1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -6.9122 -0.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 -1.3527 -0.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7646 -2.5289 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1823 -1.6276 1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -0.7760 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3900 1.1962 -1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9696 1.7315 3.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1203 -0.5249 -2.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0019 2.4380 3.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5021 0.9283 4.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 1.3378 4.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 2.7315 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4223 -0.8338 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3927 3.2807 2.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 2.9049 3.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8950 1.7662 3.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4590 3.7093 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6434 0.1601 1.0098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 3.9774 -3.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0806 3.2975 -2.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6907 2.2302 -3.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4518 -0.1679 2.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0572 -1.2445 1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1545 -0.2175 2.0727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4985 4.6319 -0.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8026 3.7602 0.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7351 4.6084 -0.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1692 2.4306 0.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 1 0 0 0 0 2 32 1 0 0 0 0 3 20 1 0 0 0 0 3 33 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 39 1 0 0 0 0 6 28 1 0 0 0 0 6 40 1 0 0 0 0 7 29 1 0 0 0 0 7 41 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 13 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 51 1 0 0 0 0 15 16 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 26 1 0 0 0 0 22 28 1 0 0 0 0 22 54 1 0 0 0 0 23 27 2 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 30 32 1 0 0 0 0 30 57 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 33 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 34 37 1 0 0 0 0 34 61 1 0 0 0 0 35 38 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 37 42 2 0 0 0 0 37 66 1 0 0 0 0 38 42 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 71 1 0 0 0 0 40 72 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 42 77 1 0 0 0 0 M END > 16746465 > 1.2 > 7 67 49 12 47 68 26 32 59 10 45 37 14 52 40 41 28 65 61 54 56 69 34 58 70 29 39 19 57 63 16 11 51 35 31 13 25 38 60 21 55 64 20 66 44 5 53 4 36 42 50 8 23 22 30 48 15 27 6 33 3 9 24 62 46 43 18 1 17 2 > 49 1 -0.57 10 0.3 11 0.3 14 0.29 15 0.06 16 0.57 17 -0.14 18 -0.14 19 0.08 2 -0.23 20 0.08 21 0.03 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.06 27 0.08 28 0.08 29 0.08 3 -0.36 30 -0.14 31 0.03 32 0.71 33 0.28 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.28 4 -0.36 40 0.28 41 0.28 42 -0.15 5 -0.36 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.36 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.36 77 0.15 8 -0.57 9 -0.66 > 12 > 12 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 9 10 11 12 13 rings 6 17 19 20 21 24 25 rings 6 18 22 23 27 28 29 rings 6 2 19 21 26 30 32 rings 6 31 34 35 37 38 42 rings > 42 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 00FF87E100000007 > 189.0794 > 60.941 > 10554248 39 17981027641287279973 10673678 19 18408888425574168293 11421498 54 18343018848664897265 12788726 201 17832703848701339858 15439362 3 18410577284630600278 15815584 197 17241343368825048857 19319366 153 18272647918185693127 21033650 10 17559141880997570168 21716022 299 17772473382887960282 23559900 14 18046907070629520503 244849 19 17534369768143705441 25223398 141 18265332995979725667 27425 322 18340769337826006220 4017518 198 18342462513837571534 4144715 1 17970920951821693357 469060 322 16482772945550546078 > 812.4 13.24 6.39 2.85 9.67 12.34 0.6 -16 -1.04 -5.35 -2.21 -0.12 -1.58 -2.33 > 1770.852 > 443.7 > 2 5 10 $$$$