24792626 -OEChem-04252406093D 61 66 0 1 0 0 0 0 0999 V2000 6.4479 -0.4746 -2.5389 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 2.0635 -0.5323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4635 2.8877 0.7347 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2269 -1.6982 0.9903 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8769 -1.5377 0.8345 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9885 -0.3942 1.5504 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3183 0.1834 -0.0623 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6183 0.8173 0.6490 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5956 0.9491 1.8764 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8976 0.9374 1.6205 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3375 -0.5177 1.9392 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0530 -1.3898 1.7951 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3713 1.1538 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5862 1.6971 0.9928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4320 -0.7701 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 1.2762 3.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2616 -0.4929 0.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1215 -2.5051 0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1159 0.1442 -1.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2203 -2.2569 -0.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8210 1.1947 -0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5251 -3.7823 1.1648 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 0.9343 -1.1349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1585 -3.2858 -1.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5871 -4.8111 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4712 0.2822 -0.8568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3444 2.4759 0.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2452 -4.5629 -1.1044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5244 -3.0209 -2.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5436 0.3163 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4059 2.2863 -1.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6447 0.6511 -1.5144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5180 2.8448 -0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1681 1.9324 -1.3409 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7229 1.0502 -0.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5852 3.0201 -1.3497 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7437 2.4021 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4368 1.6601 2.2455 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7456 -0.5866 2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1960 -1.8224 2.7730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 1.1845 3.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6272 2.3050 3.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 0.6055 4.0322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5193 0.5407 -2.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3490 -0.8994 -1.5172 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 -1.2624 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7962 -3.9870 2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9026 -5.8052 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 -0.7087 -1.0385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8842 3.2015 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2998 -5.3730 -1.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8139 -3.9416 -3.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3774 -2.3363 -2.9764 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3243 -2.5768 -3.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5429 -0.7365 -0.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5113 2.7803 -1.8470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9299 3.8399 -0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0827 2.2332 -1.8455 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6251 0.5689 -0.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6016 4.0727 -1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6620 2.9735 -0.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 13 2 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 17 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 18 20 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 24 2 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 25 1 0 0 0 0 22 47 1 0 0 0 0 23 30 2 0 0 0 0 23 31 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 48 1 0 0 0 0 26 32 1 0 0 0 0 26 49 1 0 0 0 0 27 33 2 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 35 1 0 0 0 0 30 55 1 0 0 0 0 31 36 2 0 0 0 0 31 56 1 0 0 0 0 32 34 2 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 34 58 1 0 0 0 0 35 37 2 0 0 0 0 35 59 1 0 0 0 0 36 37 1 0 0 0 0 36 60 1 0 0 0 0 37 61 1 0 0 0 0 M END > 24792626 > 0.8 > 1 82 18 76 70 38 81 69 54 9 80 11 46 55 23 65 78 37 3 79 90 24 57 58 72 91 7 63 87 67 31 62 85 14 43 8 74 68 27 45 2 83 73 30 39 86 10 64 88 33 35 84 28 41 12 53 17 49 4 60 71 66 48 50 52 42 21 59 56 44 15 47 51 20 26 89 32 36 61 13 22 34 25 77 75 6 40 5 19 16 29 > 49 1 -0.18 10 0.06 11 0.06 12 0.44 13 0.57 14 0.57 15 0.57 17 0.69 18 -0.14 19 0.44 2 -0.57 20 -0.15 21 0.12 22 -0.15 23 -0.14 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.57 30 -0.15 31 -0.15 32 0.18 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 4 -0.57 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 61 0.15 7 -0.42 8 -0.24 9 0.36 > 4.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 6 8 9 14 17 rings 5 6 9 10 11 12 rings 5 7 10 11 13 15 rings 6 18 20 22 24 25 28 rings 6 21 26 27 32 33 34 rings 6 23 30 31 35 36 37 rings > 37 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 017A4E3200000001 > 123.907 > 51.451 > 10305334 12 14710352401493057750 10369192 42 18259703406826251309 10673678 19 18262519191553738733 10721379 63 17979075985833844159 107951 10 18186522141447429931 11445158 3 17765191583702056833 11578080 2 18189065209564828163 12422481 6 11963654600321668382 12895837 130 17751368502354374916 13257819 37 18335425681318990207 13944108 23 18048026372950366053 14068700 675 11671789281921009356 14747281 78 18117290155175250797 15131766 46 14635719773393539972 15163728 17 18186804643195234503 15484559 13 18271796887400278671 15664445 248 18122341281433452805 17492 54 18341899571497443274 17980427 23 13479428188063964737 19315092 285 12463567387612013236 20775438 99 16555338449255863390 21344244 181 18272939314689468526 21716022 299 17840591396561496294 24180151 248 17974853861500482133 27425 322 17022629679837784488 2838139 119 17968086525896547020 38695281 34 18408599271227457725 4015057 19 17131274696254238656 4058900 60 18338240366872427827 4173938 306 18059847399228776584 4461854 278 18264219183372266715 44802255 64 18190758590436241550 46194498 28 18119239563769452973 50009960 94 10806778144106732349 5265222 85 18338800134176306173 > 724.89 13.26 5.03 2.47 1.91 6.15 0.37 -15.44 -10.93 0.71 -1.36 -1.14 0.37 1.83 > 1615.453 > 388.3 > 2 5 10 $$$$