22318930 -OEChem-04262408303D 48 51 0 0 0 0 0 0 0999 V2000 0.0130 2.3483 -0.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 -0.7696 -1.3626 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 1.0624 -0.0674 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2475 -2.8534 1.0686 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9311 0.4418 0.4996 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3023 0.0324 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7143 -1.3338 0.0215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5553 1.2646 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 0.1380 0.1899 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2812 -1.1748 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4786 -0.2313 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8454 2.2075 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3749 -2.6537 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3395 0.8512 1.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5854 -0.4743 -0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5435 0.3396 0.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7268 0.9520 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9727 -0.3735 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0790 2.0991 -0.7729 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4661 3.4170 0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0827 -3.5990 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9333 3.2003 -0.8330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3203 4.5181 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5539 4.4097 -0.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 -4.8283 -0.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8556 -4.0602 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6331 -5.0713 0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9037 -0.0989 -0.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2997 0.2401 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3105 -2.0805 0.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5593 -0.3258 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7184 1.3311 1.9965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1589 -1.0293 -1.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1580 1.5103 2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5389 -0.8726 -1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3994 1.1897 -1.2725 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5462 3.5343 1.0147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3783 -3.4040 -1.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8904 3.1187 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0315 5.4562 0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2196 5.2667 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2692 0.9782 1.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5275 -5.5953 -1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5519 -4.1994 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1480 -6.0220 0.2648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0321 -0.2195 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4390 1.3247 0.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4595 -0.1388 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 28 2 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 4 26 2 0 0 0 0 5 16 1 0 0 0 0 5 28 1 0 0 0 0 5 42 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 7 13 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 32 1 0 0 0 0 15 18 2 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 25 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 29 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 22318930 > 0.8 > 1 10 3 14 8 15 5 12 6 13 9 2 4 11 7 16 > 45 1 -0.57 10 -0.15 11 -0.04 12 0.12 13 0.34 14 -0.15 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 28 0.57 29 0.06 3 -0.29 30 0.15 31 0.15 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 -0.62 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 5 -0.55 6 -0.01 7 -0.03 8 0.62 9 0.03 > 5 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 donor 6 12 19 20 22 23 24 rings 6 3 6 7 8 10 11 rings 6 4 13 21 25 26 27 rings 6 9 14 15 16 17 18 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 01548F5200000001 > 110.2964 > 40.598 > 10050765 1 18337951307574926784 10411042 1 18049724315372128083 10940486 97 18334300876813879596 11056379 131 18409731802458401106 11062273 23 18337403707533571283 11377469 6 17604988294296799662 11411753 3 18131068269297219960 11763715 3 17902813077436341181 11796584 16 18339924815103772538 11809386 21 18334569179421272746 11991303 11 18188204308517507367 12202916 173 17267507189160783558 12788726 201 18116725199371979363 12977781 61 17987256459967341390 13140716 1 18192991745807106257 13248334 5 17257932594670861699 13540713 4 18058154193886773976 13690498 29 18268717276170308382 13757389 114 18335145254219763900 13785724 45 17906175401717826707 138480 1 16826148833656174177 13911987 19 18117543043003536733 13955234 65 17474674949810116513 14347332 77 18266465489273128062 14790565 3 17978791203511126673 14844126 61 18408887373243910267 15042514 8 18338518663800264259 15064981 194 18339377317783812484 15230672 131 18265899047912942694 15324884 4 17630866374472489456 15361156 5 18190473842488677178 15439362 3 18051411760534928206 15927050 60 18339077064977819199 16087824 20 18410292524468417031 17980427 26 17691956077940409773 1813 80 17907868649360831447 18365409 1 18410288100182611101 19427546 20 18335986445381938764 20101258 96 18266460000051657795 20505436 4 17822854156713095856 21716022 299 17246406873559007671 21796203 349 17468792991470861331 23366157 5 17328864293276528697 23559900 14 18271800212549283232 23569943 247 14260245147175712060 23929065 36 18339345478926457800 3091708 16 9416173042227682697 3103668 31 18263632005433819711 3627633 1 18265894842722474911 4058900 60 17980484455903065769 4073 2 18411136918974860822 4409770 3 18408884049524486259 44280117 145 18337675321776624796 504843 32 18188205395597757669 513202 73 18269557298453604462 57634706 229 18128835044067707569 59755656 520 18265888068947340653 6058803 2 18186518822144110904 6669772 16 18126568912385472743 6673363 416 17832722532168092436 6698420 124 17986121712005680568 6700243 42 17840064950015087956 6703917 75 18269007392394988665 6898599 12 18408892828105434492 77188 2 17905889537231194183 7970288 3 18050003599894964450 9981440 41 18192430767376023745 > 570.12 14.82 6.92 1.02 37.83 4.24 -0.07 -3.61 1.63 -19.23 0.03 0.26 0.28 1.6 > 1256.371 > 303.7 > 2 5 10 $$$$