7309208 -OEChem-04262418263D 57 59 0 0 0 0 0 0 0999 V2000 1.0271 -2.4105 2.4502 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1114 -2.0207 -0.5669 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8094 0.3629 1.5027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 -2.1470 0.3394 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9674 -0.7713 0.5208 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9957 0.6527 -2.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7035 -0.4755 -1.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8049 1.5949 -2.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0129 -0.0093 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4367 2.2053 -1.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4578 1.2116 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9795 -0.9869 1.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3196 -2.3062 0.7317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8942 -2.2131 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4591 -2.0372 0.6220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9993 1.6477 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5619 2.9953 -0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3134 4.0745 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0861 -3.1487 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2976 0.3558 0.9700 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9047 1.7820 -0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7508 2.7268 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4077 3.9402 1.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5257 3.1157 -1.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 -3.1549 -0.4127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0044 5.3835 0.1448 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0587 -4.2404 -0.9149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2871 -3.7411 -1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -2.3860 -1.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8728 1.2199 -1.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2491 0.2274 -3.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6499 -0.9688 -1.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0707 -1.2193 -1.7862 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0304 2.3926 -3.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9455 1.0412 -2.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 2.6513 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1339 3.0160 -0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0087 1.5345 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4623 -0.5565 1.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0089 -1.1828 1.4327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3643 -2.9855 1.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8421 -2.8034 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7453 -1.9771 -0.6424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 -0.6828 0.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5952 -4.1126 0.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0890 0.9695 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0517 2.6403 2.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2030 4.7706 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6190 2.1770 -2.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 3.8806 -2.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 3.3711 -1.2708 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6908 6.1250 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0884 5.2660 0.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 5.7973 -0.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7194 -5.2670 -0.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 -4.2989 -1.8789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9686 -1.5846 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 25 1 0 0 0 0 2 29 1 0 0 0 0 3 20 2 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 0 0 0 5 20 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 18 26 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 21 46 1 0 0 0 0 22 23 2 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 28 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 M END > 7309208 > 1 > 1 17 93 45 79 35 67 34 78 95 51 74 88 89 38 76 58 90 91 41 62 36 54 68 31 26 92 64 98 73 65 96 18 75 20 63 46 71 61 27 77 47 43 50 70 32 66 4 59 60 48 42 85 57 37 55 94 81 86 44 69 72 28 23 84 97 14 30 53 83 25 80 56 29 24 3 87 39 16 12 49 9 15 40 6 7 52 19 22 10 11 33 82 5 21 13 8 2 > 37 1 -0.57 10 0.14 11 -0.29 12 0.14 13 0.3 14 0.62 15 0.12 16 0.09 17 -0.14 18 -0.14 19 -0.11 2 -0.28 20 0.54 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 0.09 26 0.14 27 -0.15 28 -0.15 29 -0.01 3 -0.57 38 0.15 4 -0.73 43 0.37 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.54 55 0.15 56 0.15 57 0.15 7 0.14 9 -0.28 > 9.8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 2 25 27 28 29 rings 6 16 17 18 21 22 23 rings 6 6 7 8 9 10 11 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 006F879800000001 > 55.5359 > 40.599 > 10556698 54 17688823853186939063 10675989 125 18045494476595928500 10940486 97 18050842226756039634 12293681 160 17971755729479545818 12788726 201 18336550516095035766 12977781 61 17631729366968604886 13583140 156 17026012713928910777 14068700 675 18192711361726098676 14114206 34 17541988528530004860 14251757 5 18412536596913120559 14363568 33 17831580143527624939 14790565 3 18198058072097604209 14932702 115 18271513248097901217 15210252 30 17754166801958348508 15297060 5 17626377931267508056 15420108 30 17903624195317209202 15475509 8 18058182785478930839 15664445 248 17764303242726112848 16988056 13 17834936939647150031 18681886 176 17833822773111191810 21285901 2 17911513517432018104 2132832 1 18189033409511067114 21857420 4 18050822688611856293 22907989 373 18044116737176426964 23558518 356 18334854961907393866 23929065 36 18197471048720269834 26353 1 17981894356031534462 3388396 114 17905350750933235732 340366 18 17977669702030921582 3534868 343 18264468676883365599 38695281 34 17906452117311396073 474 4 17757842121511876040 5081480 168 17689732173971187195 57307002 19 17261856163055030568 7164475 11 18411412921683610858 > 569.24 9.08 7.35 1.95 7.43 3.05 -0.34 -1.17 -6.09 -12.15 -0.25 1.37 0.18 -3.17 > 1208.732 > 315.5 > 2 5 10 $$$$