3104245 -OEChem-04252401513D 47 49 0 0 0 0 0 0 0999 V2000 2.4237 -1.7048 -0.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6724 0.2480 -1.7309 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8288 1.3097 -0.6734 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9153 0.9644 0.4579 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 -0.8786 0.1042 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7033 2.1384 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1788 1.8390 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3534 -1.0401 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8407 0.2717 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4600 0.1060 -0.5284 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3639 0.2927 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5815 0.2322 0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9003 1.9661 1.3412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7967 1.4394 -1.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3107 -2.1644 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -0.9350 -0.1619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5012 1.4592 0.1621 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8893 -0.9550 -0.0072 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8874 1.4393 0.3168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 -2.3227 0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2673 1.6884 1.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1637 1.1617 -1.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0636 0.2110 0.3983 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8988 1.2862 0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5383 -3.0742 0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8440 -2.9102 0.4757 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7211 -2.0685 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4638 2.8954 0.9160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3981 2.5506 -0.8088 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7011 0.7672 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2176 -1.6649 0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2438 -2.9990 0.7436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4174 2.2764 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2364 1.3418 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0093 -1.8751 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9746 2.4059 0.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4199 -1.9006 -0.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4152 2.3703 0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8397 1.7843 2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6558 0.8490 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5153 -0.5975 -0.1864 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5135 1.1473 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3212 0.0679 1.4523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9630 1.0693 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2455 -3.6702 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 -3.3540 0.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4218 -1.6719 -1.3239 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 27 1 0 0 0 0 2 10 2 0 0 0 0 3 11 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 13 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 15 2 3 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 12 23 1 0 0 0 0 13 21 1 0 0 0 0 13 33 1 0 0 0 0 14 22 2 0 0 0 0 14 34 1 0 0 0 0 15 20 1 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 19 2 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 25 2 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 3104245 > 0.8 > 1 27 63 41 55 29 49 25 50 52 65 31 28 48 66 62 54 19 40 33 14 47 9 37 67 46 43 12 64 45 42 22 56 59 20 51 39 13 2 61 57 24 18 26 11 23 16 38 4 44 58 21 3 5 8 35 6 30 53 17 7 60 32 34 15 36 10 > 42 1 -0.28 10 0.62 11 0.54 12 -0.14 13 -0.15 14 -0.15 15 -0.11 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 -0.15 22 -0.15 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.01 3 -0.57 30 0.37 31 0.37 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 -0.73 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.54 6 0.44 7 -0.14 8 0.12 9 0.09 > 8 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 5 1 20 25 26 27 rings 6 7 13 14 21 22 24 rings 6 9 12 16 17 18 19 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 4 > 002F5DF500000001 > 73.131 > 40.603 > 10165383 225 18334580174790387868 10411042 1 17978510833101283394 11963148 33 18261385719446162323 12592029 89 18408320008427683176 12597179 24 18041282153029022834 12730499 353 18410299133024873651 12788726 201 17274831212343181825 13073987 5 18411142403600872089 13533116 47 18411420579367264771 13617811 41 18041288724265916181 13692114 37 18195519513885900603 14114211 68 18188228545846465142 14170010 4 18334579036006570317 14461889 52 18113907099815563563 14739800 52 17989196053869824393 15927050 60 18339921636079329086 16112460 7 18341623594485287923 17844677 252 18339929191252947521 20771845 171 17676217874801213750 21033648 144 18334569140982572279 21033648 29 17984970743071180480 21792934 111 18188767250598593677 22149856 69 18189076256500152353 22182313 1 17749934566875377597 22956985 138 17534324670955741706 23559900 14 17895205388880203463 25147074 1 18130772487220210495 335352 9 18411142442318615238 3411729 13 18410009953346442754 34797466 226 17846787278033896791 350125 39 18337111151271990293 38695281 34 18060421347675662430 4073 2 18187372068784406787 4093350 32 17703796890036783503 4112364 45 17274520106402796794 42630746 31 18410292506196440230 4340502 62 18410854382465891030 504579 68 18060125567011786253 5104073 3 18338526253334323177 513532 50 18131359600796438438 5265222 85 17977111481479967644 5385378 56 18409727357356868306 552612 73 18043807589915826389 5895379 119 16771280084719847912 59755656 215 18410577296682227116 70251023 43 18055083068958357094 > 528.08 16.91 3.09 1.04 26.78 1.95 -0.04 -5.99 2.25 -4.89 0.67 -1.18 -0.2 0.09 > 1148.694 > 286.6 > 2 5 10 $$$$