69879809 -OEChem-09042105093D 47 49 0 1 0 0 0 0 0999 V2000 0.8090 0.8604 0.1105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6758 4.8129 -0.3756 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4735 -2.1857 -1.2620 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8307 -2.6518 1.4546 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5898 0.3002 0.2441 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8408 -2.4393 -0.1555 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1269 1.2611 -0.2966 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4815 2.6409 0.2544 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1164 0.2146 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4325 3.6224 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 1.7977 -0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8492 -0.5163 -0.7671 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 3.1059 -0.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2963 -0.0186 1.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7621 -1.4803 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2090 -0.9828 1.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4947 1.2392 -0.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9419 -1.7135 1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 -0.0635 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0804 -0.6830 -0.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2194 0.1056 0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2065 -2.0575 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4847 -0.4803 0.0846 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4718 -2.6435 -0.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 -1.8549 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2297 -1.8858 -2.6351 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3738 1.6959 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1287 1.2981 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4605 2.9626 -0.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 2.6711 1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6696 -0.2935 -1.8132 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7347 3.8180 -0.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7266 0.5316 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3374 -1.1562 3.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 1.9409 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9366 -0.7644 0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0933 1.1644 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3299 -2.6876 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 -3.7155 -0.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8213 -2.6748 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8788 -2.5395 -3.2272 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5099 -0.8555 -2.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1987 -2.1185 -2.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7330 -3.3947 -0.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3599 2.1618 0.5438 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8918 2.1603 -0.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8372 1.8920 1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 26 1 0 0 0 0 4 18 1 0 0 0 0 4 40 1 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 25 1 0 0 0 0 6 44 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 33 1 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 24 25 1 0 0 0 0 24 39 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 69879809 > 0.8 > 4 81 121 38 93 46 16 109 98 73 71 114 31 18 63 124 75 90 26 92 117 89 35 60 88 97 120 41 19 61 6 17 96 40 74 72 7 104 51 80 21 86 45 110 22 2 43 47 24 100 116 13 122 36 83 42 64 76 125 12 44 123 52 69 48 94 11 34 53 82 37 129 126 29 127 66 84 99 25 128 108 20 54 113 15 59 14 85 105 67 58 5 106 77 68 101 50 33 115 23 112 118 49 3 57 102 1 119 70 79 111 62 28 78 65 27 107 103 87 91 32 39 56 55 8 30 95 9 10 > 38 1 -0.36 10 0.49 11 0.08 12 -0.15 13 -0.14 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.18 2 -0.57 20 0.03 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 0.08 26 0.28 27 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.45 44 0.45 5 -0.36 6 -0.53 7 0.42 8 0.06 9 -0.14 > 5.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 1 7 8 10 11 13 rings 6 20 21 22 23 24 25 rings 6 9 12 14 15 16 18 rings > 27 > 0 > 1 > 1 > 0 > 0 > 1 > 37 > 042A480100000004 > 90.1507 > 45.673 > 10554248 39 18267293404749908037 10595046 47 18051130586854787469 10622 236 17912627293016034487 10721379 63 18263095464538573092 11405975 8 18337670927577045241 11991303 11 16663439972089772597 12107183 9 18411421670832673537 12128747 34 16557348115893120304 12342043 65 17416413048567474950 12422481 6 17632856421456097207 12788726 201 18043821892130002200 13073987 5 18338797952891945905 13533116 47 18195244640906049633 1361 4 18050849120437077391 13690498 29 18040716909520743820 13782708 43 18114179796253679875 13785724 45 18341903969406921516 13955234 65 18122906700698417537 14117953 113 18342175501798021407 14251740 57 18272652389293770182 14420673 8 18409168775617646107 14904525 67 15357690895223068951 15042514 8 18193552260134866512 15183329 4 18334856104710994447 15250474 111 17911509119485987455 15324884 4 17485063226159075724 15927050 60 17834397096312131158 16120349 21 18339924792947993257 16992752 21 18410299073950541820 17492 89 18194966464359162371 17818456 19 18272940427439919705 17844677 252 18338521949640058881 1813 80 18410576175985945652 18222031 100 18412268315759314952 1979834 28 17560807636312164846 20775438 99 17828751073627936738 20832881 197 18187364316078131273 21279426 13 18335695045078646525 23016692 55 18336272262486131166 23522609 53 18044123222551346061 23559900 14 18343303703854852297 2748736 6 10159691378651558211 3004659 81 18333455343692020398 3421961 26 18338512044918330400 4073 2 17898573339393845153 44317340 157 11530753787154145513 463206 1 18186515505770625786 50009960 94 17899669513563832298 5104073 3 18270405013945195105 5207 123 18341617009772505693 559249 180 18411415103911924155 613672 6 18268972238102631684 7970288 3 18336259046904079034 960060 61 17458346359701352534 > 520.43 17.13 4.32 1.33 16.15 4.14 0.2 -14.96 -0.4 -2 0.72 -3.23 -0.97 -0.28 > 1124.808 > 285.3 > 2 5 10 $$$$