99474 -OEChem-04252409593D 72 77 0 1 0 0 0 0 0999 V2000 -3.3374 -0.8855 -0.3590 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8313 0.2568 1.1174 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1326 -0.6562 0.2426 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4649 0.9180 -0.0741 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1513 -0.4481 0.3085 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8799 0.7686 0.5599 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5709 -0.6501 -0.2285 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1871 -0.7418 0.4683 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4910 0.4868 0.3061 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9413 -1.4373 -0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4043 2.0036 0.5786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0879 1.4297 -0.1135 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8723 1.9013 0.1269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 0.3492 -0.2532 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1364 0.2985 -0.1377 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5194 1.1516 -1.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1245 -2.0188 0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4406 -1.1082 -0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9017 1.2383 0.6168 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5199 2.7091 0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1341 0.4676 -1.2892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6062 -2.1404 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0498 0.8056 -1.7296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9210 -1.3588 -0.3504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3925 1.0045 0.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2141 -0.6113 -1.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7576 -0.4651 0.5597 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.8638 -0.6654 0.1337 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7857 -0.8004 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8766 -1.8018 0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2277 -0.4928 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8301 1.0372 1.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5544 -0.6281 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4278 -1.1371 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5495 0.3349 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0022 -1.5996 -1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7986 -2.4154 0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3695 1.9111 1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0148 3.0008 0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 1.6926 -1.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9329 2.2191 -0.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4525 2.6324 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4539 1.0442 -2.0902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 0.4546 -2.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8595 2.1692 -1.8291 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6412 -2.8007 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8810 -2.2268 1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7000 1.0528 1.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 2.3002 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7249 3.4604 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4134 3.1318 0.1238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7421 2.5379 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6208 0.4193 -2.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 1.4459 -1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0067 -3.1493 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0386 0.6247 -2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3271 0.2787 -2.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8659 1.8798 -1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1800 -2.4066 -0.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1998 -1.1972 -1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6791 1.3472 -0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9813 1.6163 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9697 -0.4029 -2.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7695 -1.5837 -1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6165 -0.7569 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3900 0.2853 0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2394 -0.7423 2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2687 -1.7654 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3605 -1.8137 1.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6584 -1.6856 -0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3983 -2.7751 0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 -0.3841 -0.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 29 1 0 0 0 0 3 27 1 0 0 0 0 3 72 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 17 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 15 1 0 0 0 0 12 20 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 15 21 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 26 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 27 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 M END > 99474 > 0.8 > 1 > 14 1 -0.56 14 0.14 15 0.56 17 0.14 18 -0.28 2 -0.56 22 -0.29 24 0.14 27 0.28 29 0.28 3 -0.68 55 0.15 72 0.4 8 0.28 > 3 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 5 1 6 8 12 15 rings 5 4 5 6 8 10 rings 6 14 18 19 24 25 27 rings 6 2 15 21 26 28 29 rings 6 4 5 7 9 11 13 rings 6 7 9 14 17 18 22 rings > 30 > 11 > 0 > 0 > 0 > 0 > 1 > 1 > 0001849200000001 > 102.2066 > 51.164 > 10 15 18261386793894211968 10050765 1 18123751954551189353 10299344 5 17632296787312606951 106641 1 17275381028059660426 11135609 99 18268149932687435095 11315181 36 18040439888504259273 11646440 116 18202286913696962928 11719270 70 18260827094851543730 11963148 33 18259979405256267442 12166972 35 18334579052923358084 12236239 1 17561083600660665681 12516196 113 18202845456744938728 12596602 18 17561086882031524154 12838862 33 18338779183726359794 13073987 5 18342176618093716680 13533116 47 18272369814621153432 13685833 64 18411700997570900609 13782708 43 18116152173615575446 13862211 1 18411982459599477193 13914758 101 15502365699656141997 14170010 4 18410854395039790384 14251764 18 17988925591041261440 14394314 77 18271813371970830865 14849402 71 17417245571273058440 14856354 85 15482668014107977029 15142383 8 11671787056695459331 15183329 4 18342736312599116422 15196674 1 18339924809832631928 15840311 113 17458632251117611364 15849732 13 17967812768933739575 17349148 13 17846504729441728353 17492 89 18051694348346492298 1813 80 17385448700119973212 18335252 114 10665222678828284955 18608769 82 18337953497517494627 19319366 153 18335134302412036466 19489759 90 15646772276099817709 19841028 212 18041273253804505826 21130935 74 18201723899066350290 21150785 3 17094961052624586559 21236236 1 18341332193680906545 21267235 1 18341617005672736502 21781051 124 17969238869716805202 22149856 69 18270976669369882059 23522609 53 18054542246608191617 23559900 14 18267296706836329817 23569917 315 18334019380347027658 23569943 247 17681831809448689802 23576562 1 14491055885333066270 24771750 20 18046919456545524244 3004659 81 18113616781600981200 335352 9 18410857673207541854 3383291 50 18408324410432344323 34797466 226 17203614808972095316 350125 39 18341614798439679529 3545911 37 18410009948624233458 3633792 109 18334003970335801989 4093350 32 16200432507824495448 4325135 7 18341891887515997391 46194498 28 17749387100232066396 465052 167 18202285809684574335 5104073 3 18265900163580209496 58260988 393 16056605314105644666 59682541 35 18342174518086785434 59755656 215 18336265657396440766 7226269 152 9295292742328243535 > 599.78 19.67 2.13 1.09 2.52 0.33 0.32 -6.89 -0.98 0.09 -0.23 0.57 0.21 0.13 > 1292.684 > 329.3 > 2 5 10 $$$$