10070992 -OEChem-04262415263D 56 60 0 0 0 0 0 0 0999 V2000 3.1730 -2.2926 0.0701 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2422 2.0791 -2.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7662 -0.6848 1.3476 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1282 -1.8545 1.9040 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8350 -1.0205 -1.5115 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5171 -0.3117 -0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9500 0.7542 0.3805 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3573 -2.4415 -1.1675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1945 3.3434 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6212 1.3418 0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8756 2.6340 -0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2485 2.5116 -1.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 -2.4809 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3353 2.0181 -1.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7667 1.3471 -0.3951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0994 2.6463 -1.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 1.3190 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6027 1.9558 0.9239 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8063 -0.7754 -0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7076 1.3056 1.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5282 -0.2130 1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2318 0.0665 -0.5852 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9773 0.8297 1.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4720 -2.1918 0.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0635 -2.7703 -1.7867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 -1.0086 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 1.5323 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8270 -2.3884 -0.1968 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8880 -2.1434 0.8067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4226 -2.7425 -1.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 -0.8176 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 0.4533 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5763 -1.0905 -2.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0148 -0.4368 -1.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5075 -3.0821 -2.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9488 -2.9008 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 4.2646 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5800 3.6732 0.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 3.1582 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8506 2.1529 -2.1614 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1059 3.1640 -2.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8077 0.8138 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3405 1.9251 1.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2456 -1.5948 -0.5773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3073 2.1324 2.0259 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4698 -0.0729 -1.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5268 1.2817 2.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 -1.9790 1.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -3.0031 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1848 2.5185 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2050 -1.8937 1.8152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1552 -2.9526 -2.2563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9924 0.6207 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8625 2.5801 -2.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9888 -1.4099 0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8216 -1.5296 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 28 1 0 0 0 0 2 14 1 0 0 0 0 2 54 1 0 0 0 0 3 21 1 0 0 0 0 3 55 1 0 0 0 0 4 31 1 0 0 0 0 4 56 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 33 1 0 0 0 0 5 34 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 16 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 24 2 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 15 22 2 0 0 0 0 15 27 1 0 0 0 0 16 41 1 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 22 26 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 1 0 0 0 0 24 48 1 0 0 0 0 25 30 2 0 0 0 0 25 49 1 0 0 0 0 26 31 2 0 0 0 0 27 32 2 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 32 53 1 0 0 0 0 M END > 10070992 > 0.6 > 5 3 6 7 2 1 4 8 > 46 1 -0.17 11 -0.14 12 0.14 13 -0.14 14 0.08 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 0.08 29 -0.15 3 -0.53 30 -0.15 31 0.08 32 -0.15 4 -0.53 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.14 50 0.15 51 0.15 52 0.15 53 0.15 54 0.45 55 0.45 56 0.45 6 -0.14 8 0.14 9 0.14 > 1 > 8 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 6 10 11 14 16 17 18 rings 6 13 24 25 28 29 30 rings 6 15 22 26 27 31 32 rings 6 6 7 19 20 21 23 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 84 > 0099ABD000000005 > 109.7012 > 40.598 > 10675989 125 16754928590631994031 1100329 8 18269273628447093498 11513181 2 17775294897291946806 11578080 2 17749385911448726277 12156800 1 16159946418444505198 12166972 35 17241053102557003102 12422481 6 18409729521672134849 12553582 1 18410577275466081212 12633257 1 18411698815801367516 12788726 201 17916608525155435888 12978246 48 18412825785018176337 13122387 1 18410848837821536660 131258 38 17677046958156274146 13140716 1 18194401314712098320 13583140 156 17532641348085150266 13782708 43 16660362597640652763 14117953 113 18196368117823791772 14394314 77 18271526502462390209 14395042 24 18125149688183755391 14765038 42 18270969067278384672 14784336 7 17842548824402691941 14840074 17 18335989747863681796 15001296 14 18268148832410428937 15297060 5 17704078425533666786 15840311 113 17558850394826028889 15968369 153 17915183653007069979 16112460 7 18268433602228910144 17492 54 18335419109950215478 1813 80 17968389978395147077 19301679 30 18188788197196710633 1979834 28 18200883884966884762 20764821 26 17913752076035596968 20771845 140 17704080611898659071 21197605 99 18266472086132281603 21796203 349 18118150072369528808 23559900 14 17201669725326065349 338550 245 18411139168514636384 3680242 22 18409450293058427914 392239 28 18186525397465209259 463206 1 18337107994349799328 469060 322 18114730616364635822 5081480 168 17486786172968125126 6287921 2 17843696464532192903 7064713 232 18131066022127049144 > 635.07 11.22 4.03 1.73 4.64 0.43 -0.08 -0.16 6.34 -2.17 -1.55 0.39 0.02 -1.36 > 1411.926 > 335.1 > 2 5 10 $$$$