49795465 -OEChem-04192419453D 48 50 0 1 0 0 0 0 0999 V2000 -3.3282 -0.6698 0.4305 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6437 3.0177 -1.4270 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1228 0.6933 -1.3360 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 1.9491 -0.7319 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3858 -1.4053 2.4157 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5731 -1.9279 -0.9836 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 -0.1812 1.1891 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 -0.8191 0.1689 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4165 2.0829 -0.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6840 1.2697 -0.1038 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2381 1.1819 -0.7496 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3877 0.1637 0.9160 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1034 0.0381 0.2550 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.5881 -0.7357 1.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1735 -1.0129 -0.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2709 -1.6123 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5226 -1.2780 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1294 -2.7383 -0.9323 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6329 -2.0694 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2396 -3.5298 -1.2267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4915 -3.1952 -0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 0.8036 0.7545 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5160 1.2305 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4662 1.3693 1.6441 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 2.2233 -1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3427 2.3623 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3057 2.7893 -0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1577 2.6679 0.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4833 1.9327 0.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3641 0.8044 -1.7714 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0594 0.6125 1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 0.3945 1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7127 -1.4903 0.4007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5061 -0.1468 1.2756 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 3.5718 -1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9965 0.2960 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9070 2.2894 0.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3223 -0.0121 0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1641 -1.9680 2.5678 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1999 -3.0677 -1.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6137 -1.8301 0.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1310 -4.4071 -1.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3554 -3.8128 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8028 0.8205 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4993 1.0402 2.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3611 2.5589 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0537 2.8030 1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9874 3.5631 -0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 9 1 0 0 0 0 2 35 1 0 0 0 0 3 10 1 0 0 0 0 3 36 1 0 0 0 0 4 11 1 0 0 0 0 4 37 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 15 2 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 38 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 49795465 > 0.8 > 1 66 107 36 9 17 28 31 95 110 88 116 12 53 118 21 57 47 65 98 79 113 56 29 14 63 46 82 61 111 25 52 93 90 81 123 39 50 34 45 59 38 15 60 100 120 7 108 26 42 78 30 106 40 51 24 119 109 103 58 44 5 37 75 49 35 76 11 16 84 68 48 102 6 115 85 41 69 87 99 104 2 117 91 72 92 8 80 32 114 105 89 86 23 33 121 3 22 70 112 64 122 18 96 83 20 4 97 94 74 27 19 54 67 101 62 73 77 55 13 43 10 71 > 41 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.34 14 0.28 15 0.57 16 0.12 17 0.08 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.68 35 0.4 36 0.4 37 0.4 38 0.37 39 0.4 4 -0.68 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.68 6 -0.57 7 -0.17 8 -0.55 9 0.28 > 7.2 > 15 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 6 1 9 10 11 12 13 rings 6 16 17 18 19 20 21 rings 6 22 23 24 25 26 27 rings > 27 > 5 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7D18900000001 > 89.1933 > 76.158 > 10165383 225 18200602522170994512 10319926 262 17968086470198940834 10369192 42 18338803445881077484 12422481 6 18189594113286068368 12596602 18 16805876394224040504 12633257 1 15936687168484932532 12730499 353 18342186587203596506 12925494 130 18266740173754413873 13540713 4 18262523581083934485 13583140 156 18118965785227079943 13955234 65 18342746178572155394 14251764 38 18267019445175128525 14294032 229 18126847338014608258 14341114 328 17458904954716327968 1454969 45 18196091273307427663 14790565 3 18124035895198519112 151778 21 18272651234037192866 15961568 22 18040720281175878140 16126227 98 18053387892622036784 17844677 252 18268717121382628451 17913733 40 18272654579843142746 18222031 100 11819262370155308376 18785283 64 18411698743351750350 1979834 28 18409452505072333464 21365058 113 17841169765990991990 22149856 69 18339380621108522667 23559900 14 18117280242248651119 3459 39 17914309490129653856 350125 39 18412266099978150822 469060 322 18194399129106962319 5104073 3 18334580088405589697 5252454 2 18060133288571803554 57124632 79 18341888585456292874 6287921 2 18411139113101788966 6823239 73 18189059698704796052 7495541 125 18190749635176604598 7808743 9 18122904493897285408 > 509.58 13.48 4 1.45 7.29 1.5 0.43 -7.78 3.64 -4.88 -1.51 0.81 -0.14 2.5 > 1091.68 > 277.7 > 2 5 10 $$$$