51575724 -OEChem-05092408363D 48 51 0 1 0 0 0 0 0999 V2000 0.9428 1.6921 -2.1011 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4548 -2.0461 0.8006 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.3099 -3.7012 0.9670 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6126 -3.7843 0.3579 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5935 1.0139 0.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2955 -0.4826 0.5234 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0732 1.4364 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0607 -0.1449 -0.5968 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8746 -0.8654 0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4002 -0.5054 -0.8650 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6250 1.0561 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 -1.8568 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1148 1.2397 0.3760 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9395 1.8651 1.4238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2614 -2.5620 0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3455 0.5613 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8247 -2.6583 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1768 1.2665 -1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3792 0.8307 1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0861 -2.4629 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 2.2412 -0.6925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2438 1.8054 1.5462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 2.5107 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0018 3.5506 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9552 -1.0941 -0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5229 -0.7508 1.5636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1631 2.5233 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6593 0.9652 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5171 -0.5711 -1.9560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3642 2.2959 0.2239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6343 0.6620 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 0.9359 1.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1638 2.9288 1.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 1.5757 2.4121 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8503 1.7614 1.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0946 -2.5584 1.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1255 -4.3889 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2507 -4.5560 0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1624 1.0671 -2.2583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7410 0.2927 1.7441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2853 -3.3277 -1.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0453 -1.5803 -1.8060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9284 -2.3436 -0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 2.7822 -1.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2625 2.0047 2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1672 4.3459 0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5901 4.0248 2.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9667 3.1000 1.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 9 1 0 0 0 0 2 15 2 0 0 0 0 2 36 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 29 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 2 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M CHG 1 2 1 M END > 51575724 > 0.6 > 1 2 > 28 1 -0.57 10 0.42 11 0.49 12 -0.17 15 0.74 16 -0.14 17 -0.04 18 -0.15 19 -0.15 2 -0.65 20 0.14 21 -0.15 22 -0.15 23 -0.14 24 0.14 3 -0.52 36 0.45 37 0.45 38 0.4 39 0.15 4 -0.29 40 0.15 44 0.15 45 0.15 6 0.14 7 0.06 8 -0.12 9 0.2 > 2.2 > 10 1 1 acceptor 1 2 donor 1 3 donor 1 4 donor 3 2 3 15 cation 3 5 13 14 hydrophobe 5 3 4 12 15 17 rings 6 16 18 19 21 22 23 rings 6 2 8 9 10 12 15 rings 6 5 6 7 8 9 11 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 40 > 0312FBAC00000001 > 75.0596 > 52.169 > 10064457 181 18410862023202563936 1100329 8 18195802960458016754 11578080 2 16483082874394973652 11640471 11 17843394090513820393 11646440 116 18122344850968715179 12293681 160 18122879140578678495 12788726 201 18121511407657418901 12954195 1 18339650048454164622 13134695 92 17405142314952070071 13140716 1 18263926527323747883 13149001 5 17768565739995613078 13681431 1 17113563419039763511 13965767 371 18117269273071021328 14081887 123 18197768010816097834 14142880 1 18335409201455505492 14178342 30 18335695096459816296 14363568 33 17616820929044227102 14787075 74 18200577194901759277 14790565 3 17833278519714690996 14955137 171 17620486705164507667 15420108 30 18193264196514312968 16752209 62 18191295177400345294 16945 1 17971749132277949326 17138139 8 17912042241254918303 19591789 44 17615964414203345038 19765921 60 18058727984026322609 20157964 124 17833832673660531749 20510252 161 18122336037294266970 20600515 1 17759510466970895661 20739085 24 17827933823388071524 21033648 29 18338505332048516368 21524375 3 18271242707843974133 21731228 192 18336835194895705728 22182937 141 18343582970975806048 2255824 54 17694224370307126443 23419403 2 17056666316732985273 23557571 272 18199467851597938062 23558518 356 18410296916875100542 23559900 14 17903628932877223900 23845131 108 18337112251068403065 283562 15 18265606778944575146 31174 14 17470174661211718585 350125 39 18409737235349424490 35225 105 18122941799160110929 394222 165 17627515926351011961 4340502 62 18269846324599668569 474 4 18053379907855314185 495365 180 18048885095878996889 5048184 11 18411700946037003080 5845 1 16697551516596626703 59755656 520 18341054029712381780 633830 44 17914614956166087885 6992083 37 18040432235125661380 7226269 152 18267578203377144831 81228 2 18196107748411253687 84936 182 18055346929620033385 9981440 41 17560220510393411616 > 473.1 6.76 4.51 1.48 3.9 3.12 0.22 -6.26 -1.09 -4.5 -1.25 -0.17 -0.64 -1.24 > 1036.699 > 256.9 > 2 5 10 $$$$