2810773 -OEChem-06191311563D 46 49 0 0 0 0 0 0 0999 V2000 -8.4046 0.2210 -0.6390 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0779 2.5272 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4005 -2.2719 0.2148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4929 -1.8328 -0.2141 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 -0.2138 0.2611 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9873 0.1930 0.3777 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1587 -1.8887 -0.0668 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4300 1.2109 1.0557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 0.2690 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0100 -0.5661 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8110 -0.6083 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 1.6564 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 -0.7727 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9124 -0.3370 0.4754 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 -0.0928 -0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3693 -1.0479 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4218 2.1519 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5033 1.2904 -0.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 -3.0597 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3581 0.2007 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 0.8690 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4880 -1.9824 -0.7488 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2297 -0.3790 1.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8337 0.7874 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6005 -0.3724 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2046 0.7941 -1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0882 0.2143 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4482 3.0403 -0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3628 0.7894 0.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1606 -0.7601 -0.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6020 3.2221 0.0816 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5067 1.7012 -0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 -3.9082 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7508 -3.0069 -1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9476 -3.1588 0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4527 1.5308 1.6169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3013 -1.7898 -1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6529 -2.3700 -1.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8110 -2.7709 -0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8624 -0.8397 1.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1555 1.2420 -1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2886 -0.8238 1.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5845 1.2507 -2.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1352 3.6975 -1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5763 3.6239 -0.5517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1123 2.2302 -1.5146 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 12 1 0 0 0 0 2 28 1 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 19 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 20 1 0 0 0 0 7 11 2 0 0 0 0 8 21 2 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 15 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 22 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 15 18 2 0 0 0 0 15 30 1 0 0 0 0 17 18 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 2810773 > 0.8 > 2 9 8 12 5 6 11 10 1 7 4 3 > 36 1 -0.19 10 -0.15 11 0.35 12 0.08 13 -0.33 14 -0.09 15 -0.15 16 0.72 17 -0.15 18 -0.15 19 0.26 2 -0.36 20 -0.02 21 0.14 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 28 0.28 29 0.37 3 -0.57 30 0.15 31 0.15 32 0.15 36 0.15 4 0.31 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.49 6 0.59 7 -0.71 8 -0.71 > 5 > 8 1 2 acceptor 1 3 acceptor 1 5 donor 1 8 acceptor 5 4 7 9 10 11 rings 5 6 8 13 14 21 rings 6 20 23 24 25 26 27 rings 6 9 10 12 15 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 002AE39500000002 > 90.311 > 40.689 > 10 15 17822009838919515426 10299344 5 17775567538058446279 10411042 1 18122908617541026462 10638233 991 17846499248910835817 10763959 59 18113901545916453773 10835480 77 18261107440583742469 11186622 174 18409165485350638662 11578080 2 13697020504815765620 12107183 9 17767135198516848802 12166972 35 18343585118327702192 12236239 1 18131635556434081753 12788726 201 17203337675848385179 12838862 33 18340756140188622560 13402501 40 18186236234212201924 13533116 47 18273495659025171856 14170010 4 18410012148185708536 14294032 229 16270547152614036825 14767858 380 17989202651297955017 14856354 85 16845572046338111797 14931854 50 18272662246724132652 14933364 13 18333732416532779301 150020 25 18186236222091632295 15064981 194 18266757946143487389 15183329 4 17346881161101769717 15419008 47 17676203563823133997 15475509 35 13973411172207680430 15483637 11 18121217571966329580 1577012 14 18059583446874517681 15849732 13 18260267460649278735 17844677 252 18339085891377543073 18335252 114 18410002231085207957 18335252 98 18337678611078657851 20157964 124 18411419501520481358 20554085 129 16226042284828276217 21033648 29 17531242880974117020 21033650 10 15266525978837053010 21150785 3 18202560696798618111 21298829 104 18412831278587926776 21315759 40 17489585645868881087 21344244 78 18195227955201134010 221357 26 18409730630217126956 23081809 10 17632298943454612315 23424782 7 18188214299176134939 23522609 53 17416991515646886929 23559900 14 18342453780965362946 249057 3 18342177765573119518 255183 451 17843132403021551742 3004659 81 18344144782899706002 335352 9 18412270524322155646 3545911 37 18411421734697558688 3633792 109 18411418376386801377 397830 11 17823432659207111667 4073 2 18041565848577840682 4325135 7 18131069333779098733 46194498 28 17967533497618572108 53794403 172 17969509392738037692 59755656 215 18409450289059041508 59755656 520 17603862342681713627 > 532.31 20.44 2.57 0.95 18.78 0.07 -0.03 -2.76 -3.33 -5.05 -0.44 1.17 -0.17 0.54 > 1179.587 > 289 > 2 5 10 $$$$