73604001 -OEChem-04262411053D 51 54 0 1 0 0 0 0 0999 V2000 1.1412 3.0565 -0.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 1.7535 1.5823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -3.0664 -0.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5689 0.8907 -2.2055 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0441 -0.5717 -0.9383 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 0.5896 -0.1124 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0047 -0.7085 0.2538 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4572 -0.7113 -0.3617 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7117 0.6177 -0.2139 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4817 1.8570 -0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0414 0.5323 1.2480 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9007 1.8534 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2518 0.7362 0.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -0.5636 1.0210 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8149 -1.8962 -0.3403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 -1.9880 -0.0432 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5127 0.5017 -1.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 -1.9222 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9604 -0.8757 1.7885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6245 -0.1933 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2982 -1.8746 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9446 -0.5660 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8394 1.8825 -0.8096 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6378 1.0318 1.5123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 -0.3656 -0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3268 -0.7644 -1.4559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6385 0.5947 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3435 1.9305 -1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3867 0.2942 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 2.7783 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8073 1.9222 1.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8794 -0.5395 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4088 -2.8518 0.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7132 -1.8925 -1.4338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9723 -2.1599 1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -2.7037 0.7344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 0.0361 2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2714 -1.6709 2.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 -1.1713 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4845 -2.0608 1.0616 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7976 -2.6781 -0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4733 2.8655 -0.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9331 1.9224 -0.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 1.7442 -1.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1213 1.9156 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 0.1976 2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7150 1.2253 1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5982 3.8065 -0.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1805 1.6077 2.4117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6190 -0.8579 -0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1060 -0.0244 -1.8368 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 11 1 0 0 0 0 2 49 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 22 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 19 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 18 1 0 0 0 0 17 20 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > 73604001 > 0.6 > 1 2 > 22 1 -0.68 10 0.28 11 0.28 13 0.06 14 0.14 16 0.45 17 0.49 18 0.06 2 -0.68 20 -0.12 21 0.06 22 0.45 25 -0.3 3 -0.57 4 -0.57 48 0.4 49 0.4 5 -0.57 50 0.15 51 0.15 6 0.06 8 0.06 > 1.4 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 13 23 24 hydrophobe 6 6 7 8 9 10 12 rings 6 7 9 13 15 21 22 rings 8 6 8 11 14 16 17 18 20 rings > 25 > 7 > 0 > 0 > 0 > 0 > 1 > 4 > 04631BA100000001 > 98.5595 > 55.874 > 10062212 137 18335134285078614835 10366900 7 18409449184935760107 10498660 4 18410854330694382788 10616163 171 18409169909045790191 10646746 165 18342736334036873802 10863032 1 18411412878206118474 10948715 1 17386020484973777792 10967382 1 18338795620007168739 11132069 177 18335695031407689416 116883 192 17978227158404212078 12011746 2 18411417289195417406 12236239 1 17894631436016563692 12403259 415 18413383242056702665 12422481 6 18045761426578722610 12553582 1 18409170991403942001 12633257 1 18129375999519226225 13140716 1 18339932631036792921 13224815 77 18261675960439716819 14178342 30 18341888602219340131 14223421 5 18341325600568081289 14790565 3 18337112379870520340 15196674 1 18337387141179896383 1601671 61 18412546475031816014 16752209 62 18409445895127902743 16945 1 18341892939872720577 17349148 13 18340190943587009911 1813 80 17241875498837186202 18186145 218 18131068221250700385 19862831 5 18412268358445360887 200 152 18059853974274846495 20600515 1 18130804338555473108 20691752 17 18113612430203303937 20715895 44 17610606532711742589 20739085 24 17690314545603424753 20905425 154 18196935457344656462 21267235 1 18410581694934693863 21421861 104 17754455655652106658 22393880 68 18342734122208097815 2334 1 18050289464016040793 23402539 116 18341328899087179580 23419403 2 17539648506124926784 23493267 7 17603876610477947128 23557571 272 17060622196519299195 23559900 14 18341887532456290249 2748010 2 18120942973067813505 296302 2 14996292413498553966 3060560 45 18201997746339197582 3286 77 17704352186500797568 34934 24 18335980865818318977 350125 39 18339369681288683899 474 4 17676489449409074559 484985 159 14324190461980974340 5104073 3 18410852127397376707 74978 22 18338238283586435913 9709674 26 18412542085723556311 9981440 41 17328299654784249864 > 485.14 7.8 2.59 1.38 2.8 0.07 0.2 0.06 -1.35 0.11 -0.09 -0.47 -0.21 -0.23 > 1058.476 > 258.8 > 2 5 10 $$$$