9360061 -OEChem-05072412033D 62 65 0 0 0 0 0 0 0999 V2000 -2.8373 1.4501 -0.6224 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1066 -3.1409 -0.5747 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -0.9611 1.2899 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6611 -1.4615 -0.1367 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5895 -0.8653 -0.6894 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 -1.0959 0.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 -0.0483 -0.0342 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7294 -0.0082 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9777 0.4852 1.3263 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6870 0.4860 -1.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4457 0.4944 1.7510 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2160 1.9084 -1.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2770 0.3129 -0.5006 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1607 1.7917 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4432 1.9742 -0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4049 -1.9573 -0.4803 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 -0.9597 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4051 -1.0059 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7227 -1.1717 -1.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 -1.1434 1.2778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7682 -0.0592 -1.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8671 -0.0285 1.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8645 0.5431 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0470 -0.1846 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0124 1.9136 -0.3902 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3020 0.4231 0.1741 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9320 -1.6363 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2673 2.5213 -0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4121 1.7760 -0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5434 -0.3521 0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 -0.1594 2.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5524 1.4875 1.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1762 0.4390 -2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5390 -0.2014 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9822 -0.3754 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4772 0.4072 2.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5236 2.2765 -2.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4308 2.5872 -0.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5839 2.6492 1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1201 1.8205 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9167 2.9552 -0.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1846 1.2334 -0.4306 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4524 -2.0620 0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0350 -1.8789 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9162 -0.0736 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 -2.1529 -1.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0669 -1.1173 -2.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2245 -1.0648 2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3140 -2.1247 1.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2700 0.9122 -1.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3912 -0.2190 -2.1362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3795 0.9472 1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 -0.1619 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1333 2.5166 -0.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9918 -1.7687 1.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7229 -2.2259 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 -2.0840 0.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3530 3.5750 -0.6781 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3820 2.2649 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4176 0.3035 0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7482 -1.0704 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4560 -0.8815 1.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 16 2 0 0 0 0 3 18 2 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 28 29 2 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > 9360061 > 0.8 > 1 49 89 130 22 54 51 48 102 85 112 125 94 101 86 75 138 113 45 135 97 23 42 26 99 36 57 124 132 120 82 103 39 118 133 9 96 19 111 62 110 109 34 61 100 58 16 72 126 98 7 20 35 127 59 114 129 40 122 43 115 92 14 52 46 67 77 95 17 56 136 21 88 128 87 131 27 107 90 32 10 47 123 71 108 104 79 30 69 84 31 68 11 53 66 73 38 8 105 28 63 12 91 74 44 83 13 80 24 55 78 6 134 25 50 64 4 116 60 33 29 37 106 93 117 41 15 2 65 70 5 119 137 18 121 76 81 3 > 28 1 -0.57 13 0.57 16 0.69 17 0.36 18 0.57 19 0.3 2 -0.57 20 0.3 21 0.37 22 0.37 23 0.1 24 -0.14 25 -0.15 26 -0.14 27 0.14 28 -0.15 29 -0.15 3 -0.57 30 0.14 4 -0.73 43 0.37 5 -0.42 54 0.15 58 0.15 59 0.15 6 -0.66 7 -0.84 8 0.36 > 6.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 7 cation 5 4 5 8 13 16 rings 6 23 24 25 26 28 29 rings 6 6 7 19 20 21 22 rings 7 8 9 10 11 12 14 15 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 008ED2BD00000001 > 90.2835 > 45.673 > 10 15 18186805768587448681 10066227 112 18412823585994907737 10554248 39 17917428683825592742 10670039 82 17203609255584715545 11200772 48 15769769170073919757 11297750 10 17127879498953588247 11315181 36 17704069616692281787 11456790 92 17749380461162315680 11475781 23 18060148643485893694 11646440 116 16660363697220773804 12236239 1 18260543441993766590 12516196 113 11025794302096825574 12539765 74 18410582803764341582 12760667 363 8502368937046953725 13685833 64 9223229658889510148 14849402 71 17459761496002767452 14933364 13 18335137618299998438 15183329 4 16988563493926193392 15461852 350 17703503380978201071 15510800 12 7853573564487673488 1577012 14 18409163342457188214 15778101 99 18411418431852098143 16989713 51 17059202834551452695 20105231 36 14562528454361097960 2026 5 10663820772040194397 21033648 29 17969219113858682736 21130935 74 18186800305495199962 21150785 3 12391509780446447160 21756936 100 18040434404453553883 21781051 124 13623529022981519048 22149856 69 14635144569661110508 23569943 247 17169246184660133274 23576562 1 16414617406146337816 24771293 8 17896034520465698508 2747138 104 15791731906122346060 2838139 119 18412538825426465748 3009799 131 15267344037775006226 3178227 256 15647054872321500748 3633792 109 18202289087762933758 4073 2 17895195567107688490 4093350 32 18186800236965400042 4098825 35 18410855469082405274 437815 12 12967127211905961307 44555599 121 18411986879559272440 504843 32 17917989512356028703 5385378 56 17095516258910352914 5718773 13 10737292363795295489 5758199 1 17531245067450003018 59682541 35 17749399169949724993 6328613 192 18342175574469554177 9689198 14 18186241718700465200 9953998 17 16732988613932013521 999808 66 10879989198982585749 > 579.85 25.4 2.32 1.31 11.46 0.05 0.26 14.35 3.56 -0.73 -0.36 -1.56 0.02 -1.22 > 1228.353 > 323.9 > 2 5 10 $$$$