53488280 -OEChem-05102414553D 55 58 0 1 0 0 0 0 0999 V2000 -2.7949 0.4974 -1.6428 S 0 0 0 0 0 0 0 0 0 0 0 0 2.1541 -2.8504 1.1523 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0123 -0.6872 -1.9026 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9603 1.5271 -2.6407 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3644 1.3984 0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8664 1.1267 -0.7739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2248 1.2230 -0.2034 N 0 0 2 0 0 0 0 0 0 0 0 0 0.3924 -0.8790 0.8736 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7643 -0.4409 0.4422 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.2789 -1.5593 0.5359 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 0.3102 0.8331 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0584 0.7030 2.2537 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8747 2.1888 2.5621 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0191 2.3698 0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2166 3.0948 1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1878 0.3589 0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3956 -0.0104 -1.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 0.8499 -1.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 -1.2725 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7621 -1.2218 0.7800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7507 0.4480 -0.8218 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8391 -1.6742 -0.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9281 -0.8142 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9338 -1.1751 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8035 -2.4993 0.8399 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2004 -0.5845 0.1541 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2255 -1.2253 0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2119 -1.3645 -0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4209 0.7703 0.4025 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4441 -0.7899 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6530 1.3450 0.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6646 0.5649 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8561 0.2723 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0288 -0.7098 0.6698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1177 0.4529 2.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5005 0.1104 2.9889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8396 2.3805 2.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4996 2.4507 3.4246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 2.0330 0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2283 3.0726 -0.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7712 3.9703 1.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 3.4788 0.9421 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2010 -1.6530 1.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3701 1.8376 -1.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 -1.9618 -0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5897 1.1298 -0.9384 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9617 -2.6612 0.3268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5552 -3.2682 0.9529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0713 -2.4188 -0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6498 1.3978 0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1845 -1.4516 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8195 2.4006 0.2876 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7471 0.8834 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5375 -0.1185 -2.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1479 -0.5247 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 7 1 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 2 25 1 0 0 0 0 5 16 2 0 0 0 0 6 32 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 8 43 1 0 0 0 0 9 20 2 0 0 0 0 9 24 1 0 0 0 0 10 27 3 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 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 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 21 23 2 0 0 0 0 21 46 1 0 0 0 0 22 23 1 0 0 0 0 22 47 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 31 2 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 30 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 M END > 53488280 > 1 > 1 54 45 37 7 65 31 76 10 57 26 72 77 64 87 67 82 70 63 73 30 75 27 69 52 59 43 89 21 42 58 40 83 5 12 81 74 34 86 20 71 85 38 16 41 23 29 61 36 78 22 17 53 33 68 48 47 11 44 14 56 60 9 4 55 28 49 84 13 15 8 79 62 39 51 32 3 88 19 18 25 50 2 80 35 66 46 6 24 > 40 1 1.45 10 -0.56 11 0.42 14 0.36 16 0.57 17 -0.01 18 -0.15 19 -0.15 2 -0.08 20 0.44 21 -0.15 22 -0.15 23 0.07 24 0.17 25 -0.11 26 0.05 27 0.48 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.08 33 0.28 4 -0.65 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.36 7 -0.85 8 -0.49 9 -0.57 > 8.2 > 10 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 20 24 25 rings 6 17 18 19 21 22 23 rings 6 26 28 29 30 31 32 rings 6 7 11 12 13 14 15 rings > 33 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 03302A9800000001 > 76.2761 > 50.767 > 10076449 9 18411139160699902307 10299344 5 16487256577716389286 10577160 103 16806179889703318377 10595046 47 18338796706939726658 10674148 151 14908180850490067118 11135609 187 18040711425105722555 11146851 88 15863793907065550486 11374522 184 17676209091271430827 11374522 81 11095899162930006721 11456790 92 8430314701621302311 11828042 226 18190752019152732820 12082328 90 18059858316734696404 12107183 9 9079114466745546778 12373685 5 15140675904260958144 12788726 201 18059849511888319923 13673619 4 15482667975052358114 13690498 29 17560797702226914840 14118638 360 17988364776483353126 14347424 109 10159689206258072570 14444916 359 15554448496075077181 14675019 173 13902189300573834178 14840074 17 17275095124934926719 14856354 85 17775280595229912887 150020 25 18334855030288649615 15064986 266 18335709291242593859 15320295 40 12540689328055656159 15461852 350 17748831834729276958 15669420 48 17603304860543003891 15721738 202 17988921171894473840 1577012 14 18271250413948901992 16992752 21 18273219703134502441 16994733 274 16950834792318662517 18335252 98 18259984873007434915 18603816 31 12391502088271544180 18643901 69 15985108509299185332 20105231 36 17989207061734139494 20554085 129 14923935765183286368 21033648 29 16588594089551263146 21049683 271 18334574667962247877 21150785 3 18260829306843479870 21403212 168 9007064560572504201 21639891 77 12613625410825968301 21859007 373 9367080968543994755 24180151 214 18114462275476759401 24771293 8 16443344239249777823 2838139 119 9583515426615898171 3552219 110 18130795564100760017 4258327 124 17386019415880602838 4325135 7 18334012808697962942 4366758 6 13551185597941692281 439807 62 15123798371094816956 4756326 101 13768198437136197743 497634 4 18339358548538644237 54039377 194 18343303704382327559 57366028 249 18128820918732764704 6058803 2 17908143170911636634 6371009 1 12685092545149071967 6371380 46 12679458703012032103 6394761 36 13326856638736614999 6691757 9 13623536727172139633 70634741 139 18408602539945268841 9980921 7 17822582715766607524 > 643.42 27.12 2.55 1.78 25.17 0.3 0.01 -4.99 -9.94 -0.89 1.23 -1.3 0.76 -0.99 > 1363.378 > 359.4 > 2 5 10 $$$$