54721015 -OEChem-04252415023D 44 46 0 0 0 0 0 0 0999 V2000 2.5214 2.1379 -1.4492 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1631 -1.9827 0.5086 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2660 -0.1647 0.6845 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9076 0.0225 -0.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1387 -0.7368 -0.9017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5102 1.2247 0.4395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 1.9858 -0.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0957 -0.9366 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9117 -0.7968 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6725 1.3183 -0.7342 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2732 -0.9456 1.4015 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3247 -1.7339 -0.1712 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6874 1.8527 0.8899 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4369 -1.3036 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2264 3.3634 -0.4304 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9023 3.2145 0.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9424 3.9712 0.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2748 -1.9758 0.9910 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7229 -0.8842 0.8634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2319 -2.0557 -0.6336 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -1.2170 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3129 -2.3886 -1.4498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5990 -1.9692 -1.1094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8438 -1.7090 -1.3186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6614 -0.2380 -1.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4150 0.0385 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6038 -1.4619 1.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 -0.4164 2.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8330 -1.8836 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 -2.7005 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8559 -1.1956 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4503 1.3419 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9560 3.9872 -0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8103 3.6843 1.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0988 5.0345 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7841 -2.5443 1.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1471 -2.5452 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6284 -1.0291 1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9090 -0.3203 1.7731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2399 -2.3988 -0.9122 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3419 1.6641 -1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8064 -0.8958 0.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -2.9761 -2.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4409 -2.2300 -1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 41 1 0 0 0 0 2 9 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 13 2 0 0 0 0 7 10 1 0 0 0 0 7 15 2 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 54721015 > 0.8 > 1 18 19 5 2 20 4 11 17 6 12 21 14 10 15 7 8 13 3 9 16 > 30 1 -0.53 10 0.05 11 0.44 13 -0.15 14 -0.14 15 -0.15 16 -0.15 17 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 3 -0.48 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.12 40 0.15 41 0.45 42 0.15 43 0.15 44 0.15 5 0.14 6 0.12 7 0.03 9 0.62 > 5 > 6 1 1 donor 1 18 hydrophobe 1 2 acceptor 6 14 19 20 21 22 23 rings 6 3 4 6 7 9 10 rings 6 6 7 13 15 16 17 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342F9F700000001 > 59.2845 > 30.469 > 10411042 1 18409732880241900499 1100329 8 18336554811152489937 11101153 10 18409451419226258004 11265709 11 18410575097738047282 11578080 2 17775277283778706761 116883 192 18342469118462381941 12553582 1 18268451172317157975 12730499 353 17614847744444855243 12788726 201 18338251396364157894 13004483 165 18341323466080176478 13083527 12 18343015640551076140 13134695 92 18265898140808965653 13140716 1 18263662717916992384 13540713 5 18262821596064773708 13583140 156 14259694291032348620 13757389 114 17832443999006115580 13899415 180 18340473564866392735 14508225 48 18408880737450833484 14844126 61 18338514115034233386 14910302 57 17701836405307650478 15042514 8 18265902349998319072 15131766 46 15506652738943746142 16087824 20 18194119617553337269 16993089 31 16343435995186915342 17349148 13 18040718039561411346 17539 30 18339635633979722069 1813 80 18272099317527954638 192875 21 18333736831680278658 20626108 58 17915450804041384759 21236236 1 18337673001961742610 2132832 1 18259706692623815124 22112679 90 18339942457700355049 221357 26 18335694005891596967 23402539 116 18412260614519391499 23419403 2 17685728718748089676 23536364 44 18189039933149385735 23557571 272 18058740104698136934 23559900 14 18115028631866947906 23622692 118 18410577271460978244 238 59 17261592293301278687 23929065 36 18194660619648337536 25147074 1 18262819405636474132 3009799 131 17968366918921255030 463206 1 18336263552003174770 5080951 261 18048006633628092742 58779409 54 18265046942557366508 5924683 9 18339074870681508666 59444896 2 14567268319549356660 5969126 39 18412255117641429486 7164475 11 18411706461075230510 7471813 234 18410571820793895822 81228 2 18340221703831482993 > 456.61 9.47 4.29 1.2 9.79 4.6 -0.08 -10.98 0.19 -1.81 -0.5 -0.25 -0.26 -1.89 > 981.552 > 250.2 > 2 5 10 $$$$