26915676 -OEChem-04262415543D 43 45 0 0 0 0 0 0 0999 V2000 3.1776 1.1456 1.5183 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.3101 -0.8073 0.2964 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9991 -1.1627 1.8330 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -1.0144 -0.3704 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8247 -0.2906 0.0060 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1923 -0.9623 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5771 -1.1736 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9598 -0.8583 0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 -1.1085 0.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7415 -1.0039 1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0269 -0.8685 -1.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -0.2410 0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1252 -0.9521 1.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 -0.8166 -1.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 -2.2248 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8903 1.9602 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0560 -0.0876 -0.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -2.3102 -1.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1388 -1.3267 -0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1511 2.4295 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6240 2.1280 1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3017 0.4797 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1455 3.0667 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 2.7650 0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1207 3.2345 -0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -0.9753 -1.3354 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 -1.0745 1.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6122 -0.8404 -2.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5487 -0.9841 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0252 -0.7715 -2.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2188 -2.9881 -0.9956 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4855 0.7555 -1.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 -0.7691 -1.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5462 -3.1214 -1.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1674 -1.3477 -1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1318 2.3145 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4017 1.7705 2.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9121 -0.3216 0.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0371 1.1531 0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9046 1.0306 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 3.4328 -2.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 2.8940 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 3.7296 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 16 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 9 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 12 1 0 0 0 0 5 19 2 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 7 15 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 14 2 0 0 0 0 11 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 24 2 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 23 25 2 0 0 0 0 23 41 1 0 0 0 0 24 25 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 26915676 > 0.8 > 1 79 106 66 28 64 78 99 9 34 50 74 46 59 90 102 60 10 56 26 22 8 87 88 57 43 105 69 84 48 65 80 58 30 68 81 7 35 83 52 72 12 71 85 40 32 97 70 61 101 95 75 107 39 24 55 19 49 100 2 86 15 91 62 5 14 63 31 25 41 54 33 104 4 53 23 45 47 16 94 51 29 98 73 13 38 11 96 18 89 42 103 37 20 93 17 76 77 44 21 67 27 92 3 82 6 36 > 37 1 -0.2 10 -0.15 11 -0.15 12 0.41 13 -0.15 14 -0.15 15 -0.15 16 0.1 17 0.28 18 -0.15 19 0.16 2 -0.36 20 -0.15 21 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.55 41 0.15 42 0.15 43 0.15 5 -0.62 6 0.12 7 0.09 8 0.08 9 0.54 > 7 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 16 20 21 23 24 25 rings 6 5 7 12 15 18 19 rings 6 6 8 10 11 13 14 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 019AB35C00000001 > 81.9833 > 35.522 > 10366900 7 17313097584038573731 104564 63 18339078186032381096 10688039 33 18261674779392347388 11421498 54 13623798411060343957 11578080 2 14708073123238221420 116883 192 18409446973138729424 12156800 1 17695947386273996108 12166972 35 17917709115620966273 12236239 1 17418091040270287967 12422481 6 18129118735880142913 12617007 42 18334861636433647476 12633257 1 17242426530045319241 14170010 4 18413387653219775913 146900 427 8358268063891321845 15081414 286 18338510953838667348 15210252 30 17749113296525726100 15238133 3 17603851274497698321 15420108 30 17625234783494879344 15849732 13 17989204846000090863 17357779 13 18340197514797243668 17492 54 17969806214328793884 17818456 19 17917717872927719313 1813 80 18411990135128106438 18335252 114 18200864107782099629 21285901 2 18270967830237905694 21304304 249 11671790355731658796 21503847 285 18335699468446386465 21641784 216 18189920655449588164 21703447 108 18193268595337135314 221357 26 18410008806521460029 22182313 1 18266155310587191260 22289505 5 18409444778241194470 23175994 123 18333739013280968023 23352939 185 18201445752883836394 23419403 2 17559086832522394496 23559900 14 18412823616745676227 238 59 17543333312786184934 249057 3 18341891909940737639 3052486 1 17896304836320905336 340366 18 18272932760601432695 4144715 1 18410866473521990203 4340502 62 8358253748491082307 46194498 28 18260545675271090541 508706 21 18041264484388252205 5104073 3 9511200559609967599 57724786 102 18114747152579816285 6443956 14 18341047509978510424 70251023 43 18196938764791877090 7237137 82 17982473520515627638 9971528 1 18343579667960910160 > 496.64 11.79 3.32 1.43 18.37 3 -0.14 -5.1 1.67 -2.91 0.96 -0.37 0.14 0.84 > 1056.634 > 276.8 > 2 5 10 $$$$