51874682 -OEChem-04192418263D 46 48 0 0 0 0 0 0 0999 V2000 -3.2135 -1.3041 -1.5046 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 4.5336 0.8451 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.2058 4.5332 -0.8454 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3751 0.6339 1.2171 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8096 -0.3163 0.8435 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7256 -1.1541 -0.1755 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3639 0.3705 -1.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7629 -0.5361 -0.5518 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7357 1.8495 -1.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2143 -0.6603 -0.2747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 2.5203 -0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0906 -1.2063 0.2491 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5525 -1.1928 0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5837 -1.1192 -0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 -0.5735 0.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1999 -2.1276 -0.6691 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -0.2448 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9286 -1.4346 -0.7265 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1369 -0.3358 1.7442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3342 -1.1667 -0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3486 4.0069 -0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 -2.1146 -0.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6869 -0.2317 0.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8661 -1.1895 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4775 -0.6473 1.5001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6322 -0.2871 0.4487 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0581 -0.6053 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 0.0121 -2.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7155 0.3160 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8239 1.9507 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4642 2.3937 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3373 2.0037 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0327 2.4170 -0.4199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 -1.8267 1.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6338 -2.8725 -1.2231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8050 0.4885 1.4772 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2392 -1.8582 -1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 0.0874 2.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0819 -2.8490 -1.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1938 0.5315 1.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9124 -1.4264 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2207 -0.4635 2.2712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1217 -1.8676 -0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7351 0.1071 0.5538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3106 -1.6158 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1816 -0.5363 -1.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 21 1 0 0 0 0 3 21 2 0 0 0 0 4 26 2 0 0 0 0 5 10 2 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 6 43 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 2 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 21 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 22 1 0 0 0 0 16 35 1 0 0 0 0 17 23 2 0 0 0 0 17 36 1 0 0 0 0 18 24 1 0 0 0 0 18 37 1 0 0 0 0 19 25 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 39 1 0 0 0 0 23 40 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M CHG 1 2 -1 M END > 51874682 > 1 > 1 37 36 17 20 22 39 11 25 34 31 26 23 19 2 29 27 33 28 16 8 6 12 32 9 38 15 24 35 30 21 18 4 7 10 5 14 13 3 > 36 1 -0.08 10 0.33 11 -0.11 12 -0.18 13 0.03 14 0.04 15 0.23 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 0.12 21 0.91 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.57 27 0.06 3 -0.9 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.37 5 -0.57 6 -0.55 7 0.14 8 -0.09 > 8 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 2 3 21 anion 4 7 8 9 11 hydrophobe 5 1 5 10 14 15 rings 6 13 16 17 20 22 23 rings 6 14 15 18 19 24 25 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 9 > 03178B7A00000001 > 70.4067 > 50.872 > 102385 1 17759801446737248954 11135609 99 18190747638660831791 11315181 36 15430038755909615279 11524674 6 9583515421376477125 11646440 116 18260556631648396371 12166972 35 15068344523317439534 12236239 1 16988844977635821802 12516196 113 18408604768759307063 12741549 16 17530964696596620173 12788726 201 18188482476221642026 13073987 5 18190171305699384746 13383665 225 18192453899943104372 13590594 115 18409732859584962185 13899415 154 18335996353412483269 14118638 360 18040997286141256738 14150022 121 18200878374745955808 14251764 18 17418092126438305287 14955137 171 18336838571257231431 15131766 46 16126382684547701952 15183329 4 9151177541198823518 15461852 350 16128368278035260103 15721738 202 18186523224586329612 15775530 1 17554053130324455679 15849732 13 18273215305415182063 15927050 60 17619353551268502940 17980427 23 17632580474682557677 17980427 26 17838612615256137469 18006028 8 18333731325289488671 1813 80 18341908367796122879 20238998 120 18413105056940992977 20721686 146 16558480673416445129 21033648 29 17845923045183919019 21304253 13 18342738533282130233 21641784 216 18115605767970994900 22224240 67 18411980282426332226 23559900 14 18337950216547472515 23576562 1 12175033563209716498 23845131 108 17401770722638613569 24771293 8 18201157749556971992 25019877 29 17561366192793370814 2747138 104 18334020501622563682 283562 15 18187644635402644890 314173 85 18409172095310737967 469060 322 17241054184614487876 5104073 3 18118396255684026314 563151 97 9006517025362684031 57527295 17 17605528043691495487 5758199 1 18131350830431677594 5912855 24 18046059367932141952 6004065 56 18336828697169830339 621550 34 18201721700443930750 67856867 119 18199751526473538803 6823239 73 16009314339905893837 9663363 56 18040431101481265071 > 531.93 17.43 3.64 1.39 11.84 7.99 -0.04 -10.72 5.91 -0.15 -0.64 -1.32 0.07 0.52 > 1124.896 > 298.4 > 2 5 10 $$$$