60601579 -OEChem-03282411303D 55 58 0 0 0 0 0 0 0999 V2000 -2.9629 4.0271 -0.9465 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2768 -3.0796 0.0813 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8191 -3.4291 -0.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9637 -1.7043 0.3372 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2761 2.4456 0.7411 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9678 2.0612 0.4055 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2883 0.5775 -0.1289 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5038 1.3703 1.6999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8509 0.0929 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3909 2.0930 -0.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9466 2.6131 -0.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8963 -0.9163 0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1269 -0.0829 0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0763 2.7263 0.1672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2178 -2.1013 0.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9891 1.0829 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4937 -2.2771 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6028 0.7395 -0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 2.9415 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4484 -1.2678 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9019 0.2344 0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7773 2.4364 -0.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2931 3.6862 -1.1371 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6914 -0.7414 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1587 -0.9767 0.0839 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6562 -2.2375 -0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0384 0.0644 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9976 -2.8201 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1445 -3.5289 -1.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0333 -2.4574 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4155 -0.1553 0.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9129 -1.4163 0.0182 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3360 1.6514 2.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6371 1.2403 2.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0908 3.0001 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 -0.7231 1.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8779 0.6973 0.5442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2299 0.0608 0.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 4.0047 -0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4580 -1.3344 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9829 -0.8232 0.2334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6154 3.1099 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6904 4.2753 -1.8144 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0043 1.2667 -0.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9884 -3.0609 -0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6983 1.0511 0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3788 -3.7057 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0593 -2.6910 1.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4992 -1.9809 0.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8929 -3.5036 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3338 -2.7761 -2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2288 -4.5080 -1.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4208 -3.4388 -0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1009 0.6525 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9851 -1.5879 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 15 1 0 0 0 0 2 28 1 0 0 0 0 3 17 1 0 0 0 0 3 29 1 0 0 0 0 4 24 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 14 2 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 23 2 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 20 2 0 0 0 0 13 37 1 0 0 0 0 15 17 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 45 1 0 0 0 0 27 31 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 30 32 2 0 0 0 0 30 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 60601579 > 1 > 1 92 93 97 16 98 57 75 25 44 84 65 56 58 19 59 74 66 90 85 45 32 83 14 48 41 68 61 63 23 95 4 70 28 104 39 64 2 50 79 73 67 21 103 30 62 77 69 101 102 26 96 71 52 34 20 80 29 49 76 11 53 35 94 24 72 47 17 36 88 43 100 13 22 78 46 7 37 55 42 40 15 12 86 91 60 51 8 31 27 99 82 9 33 89 5 38 10 18 54 3 6 87 81 > 47 1 -0.08 10 0.05 11 0.17 12 -0.15 13 -0.15 14 0.46 15 0.08 16 0.12 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.11 24 0.54 25 0.09 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 -0.15 31 -0.15 32 -0.15 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 5 -0.85 53 0.15 54 0.15 55 0.15 6 -0.57 7 -0.55 8 0.51 9 -0.14 > 9 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 3 5 6 14 cation 5 1 6 11 14 23 rings 6 10 16 18 19 21 22 rings 6 25 26 27 30 31 32 rings 6 9 12 13 15 17 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039CB4EB00000001 > 109.1539 > 50.751 > 10050765 1 18408886248316562452 10391435 84 18335974312141759384 10622 236 17984134044829184479 10670039 82 18410570678285707331 11477941 20 16009034938876519300 11497681 19 18409731798422130732 11963148 33 18190176781482422442 12522641 126 18115595980199969668 12522641 33 17974560296739829605 12645989 146 18339363071297709399 12838863 1 18272365434646172391 12841400 136 18262520424283705987 12977781 61 17843416081057457526 13008946 119 17837208178436903513 13383665 225 18189067533748699596 1361 4 18338797785404396166 13782708 43 18342455929045466992 14068700 675 18342178885910614025 14117953 113 18409728431658043469 14178184 131 18272928319410017862 14344974 204 18343867723012999126 15021287 119 17313399902359820116 15183329 4 18114177549537586466 15406563 185 18412823599824446050 15728490 51 18410013235287064652 15803439 3 17318700515206203973 16989713 51 18335702702604558436 17324776 126 18056185015674919927 18603816 31 17774992506567951925 18608769 82 18339922620121841656 19301676 85 18263922323179272491 19303781 99 17968101953392349785 19311894 1 18189621720708808171 19438510 23 10592044660866882540 19611394 137 18271808982967466776 20028762 73 18341896303011844702 208703 8 18338229474835767847 21795232 338 18060411440114154742 23569943 247 17983860262693639223 24983565 74 18044929070771242258 3146121 3 18337391656330481628 397830 11 18272641360440610696 4017518 198 18195244417842635293 44426695 248 16271635784936573948 4760202 70 18265618861236088548 57527293 21 18339943583562756293 57676310 78 17987221414031510983 6636798 310 17346322648134785491 6691757 9 17988370252910015497 68570916 9 18334867108660423748 9953998 17 18272091548016759185 > 629.84 24.42 5.24 1.01 39.91 1.14 0.01 -24.82 -0.35 -7.91 -1.91 -1.58 0.02 -1.68 > 1359.626 > 347.5 > 2 5 10 $$$$