10926902 -OEChem-05112408473D 47 50 0 1 0 0 0 0 0999 V2000 -1.2147 0.1726 -1.7794 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6624 1.8343 -1.0445 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3842 -1.2423 0.0366 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 -1.3510 2.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2068 2.6337 1.0913 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 -0.7458 -0.0300 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3723 -2.7304 0.0340 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1613 -0.9212 0.0632 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 -0.7825 -1.3249 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.1816 0.0558 0.4421 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8516 -1.3954 0.4169 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6019 0.9649 -0.6310 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9665 -1.9126 -0.6823 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3706 1.7577 -0.1545 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2769 -1.1874 0.8358 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8910 -0.3189 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9058 0.9779 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4331 3.0519 0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0387 -1.1251 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0910 1.4301 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2508 2.6665 -2.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 -0.6536 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2306 0.6218 0.4971 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6223 -1.5114 0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 -1.4930 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9117 2.6645 2.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7765 -1.4610 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3712 0.5482 1.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7914 -1.9574 1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2542 -2.6435 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 -2.4414 -1.4298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3854 3.5732 0.2364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3972 3.6882 0.4644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 -2.1175 -1.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1967 2.6066 -2.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5016 3.7038 -1.8725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8444 2.3933 -2.9933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1257 0.9999 0.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4164 -1.5272 -0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8406 -0.7220 1.4291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5833 -2.4887 1.1941 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 3.7096 2.7957 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7271 2.2010 3.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9704 2.1524 2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8636 -2.1119 -0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8469 -2.0433 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5910 -0.7322 -0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 15 1 0 0 0 0 3 24 1 0 0 0 0 4 15 2 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 6 25 1 0 0 0 0 6 27 1 0 0 0 0 7 25 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 13 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 16 17 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 25 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > 10926902 > 0.8 > 1 6 3 7 5 2 4 8 > 33 1 -0.26 10 -0.05 11 -0.05 12 0.79 13 0.46 14 -0.17 15 0.78 16 0.1 17 0.03 18 -0.3 19 -0.15 2 -0.56 20 0.08 21 0.28 22 0.09 23 -0.15 24 0.28 25 0.63 26 0.28 27 0.28 28 0.1 29 0.1 3 -0.43 32 0.15 33 0.15 34 0.15 38 0.15 4 -0.57 5 -0.36 6 -0.43 7 -0.57 8 -0.36 9 -0.49 > 6.6 > 7 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 6 1 9 12 14 16 17 rings 6 16 17 19 20 22 23 rings 7 1 8 9 10 11 12 13 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 00A6BB3600000001 > 128.795 > 36.124 > 10165383 225 18054794154818851496 11796584 16 16516247474242546147 12293681 4 18056479448324777681 12403259 118 16773811285700072139 12553582 1 18201991106873502830 12633257 1 18060147569248723163 12714826 92 18186796963519259724 12760667 363 18333735701967015723 12892183 10 17984146130592348451 13140716 1 18128815433552624694 13383661 66 14926238142384073112 13383668 251 17773011255075433826 13533116 47 18200595920769324371 13540713 4 18337090329007477204 13631057 29 18261678074091387514 13673619 4 18408329886440974480 14022347 108 17386000736714346113 14294032 229 16516793764645438125 14739800 52 16055745650204135944 14790565 3 17328308450840614837 14955137 171 17775013396946013550 15238133 3 16343718645977030938 15295992 7 18200864102664485097 15475509 84 17917723382959622457 15527383 91 18272091634031590562 16945 1 17704067387198456884 17492 54 11675159345147201755 17492 89 18122345680103352314 17980427 23 15051435151078490416 1813 80 17603586356762234764 20028762 73 17989205992662277783 20642791 268 17417552227784981859 21041028 32 18060140920955840904 21267235 1 18341619192423318894 21792961 116 18339922594473662702 22182313 1 18265029453535154093 23184049 59 18201444730718685831 23419403 2 18271793636527156433 23558518 356 16834316044755905126 23559900 14 18114174233474141445 2748010 2 18339906182449043965 2838139 119 11095880415672287442 31174 14 18272088339681080136 3286 77 18272094911181373185 350125 39 18410295813052323972 465052 167 18337964488201635335 5104073 3 18268422431245385290 59554788 62 18050829307219463781 > 504.6 11.42 3.15 1.51 1.22 1.92 0.23 -10.4 3.02 0.49 0.38 -0.9 0.99 2.37 > 1096.613 > 275.5 > 2 5 10 $$$$