1223 -OEChem-04262407013D 52 55 0 1 0 0 0 0 0999 V2000 -4.1789 0.4364 -0.8969 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7457 -1.8106 -1.3322 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7526 0.1592 0.2872 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1276 1.6684 0.9061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 1.2015 -0.3911 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7592 0.4589 1.3439 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1234 0.7941 -1.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1676 -0.2204 -0.9988 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9122 -0.8224 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1217 -0.7372 1.7655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7490 -0.0633 -0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7858 -0.7832 0.7032 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 2.3510 -0.9568 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 2.9034 0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0908 2.0967 2.0469 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0795 -1.7162 -0.0078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 -2.0511 -1.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3401 -0.9758 0.9055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8986 -0.3788 -0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9369 3.5795 -1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0952 -2.1362 1.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6360 -1.5384 -0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2368 -2.4155 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3267 0.7616 2.2354 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 0.3616 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6814 1.6417 -1.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 -0.2808 -1.7890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7198 -1.2204 -0.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4670 -1.6588 1.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 -0.5532 2.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3797 -1.7889 0.8620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2043 -0.4551 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2130 2.0616 -1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6171 2.5909 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3292 3.8737 0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3754 2.8819 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5648 2.8921 1.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8507 1.3466 2.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 3.0190 1.7971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5305 2.2896 2.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0662 -1.3727 -0.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0654 -2.3360 0.8805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4566 -2.9000 -0.9556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4504 -1.9305 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2329 0.2703 -1.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 3.4737 -1.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9932 4.2978 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4649 4.1367 -1.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7898 -2.8310 1.9307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4816 1.0882 -0.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8058 -3.3185 0.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8778 -1.0975 -1.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 50 1 0 0 0 0 2 22 1 0 0 0 0 2 52 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 18 2 0 0 0 0 11 19 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 20 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 2 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 23 51 1 0 0 0 0 M END > 1223 > 0.8 > 6 13 9 12 4 11 10 2 7 3 8 1 5 > 26 1 -0.55 10 0.14 11 -0.14 12 0.37 16 -0.2 17 -0.2 18 -0.14 19 -0.15 2 -0.53 21 -0.15 22 0.08 23 -0.15 3 -0.81 41 0.1 42 0.1 43 0.1 44 0.1 45 0.15 49 0.15 5 0.14 50 0.4 51 0.15 52 0.45 6 0.27 8 0.27 9 0.05 > 4.6 > 9 1 1 acceptor 1 1 donor 1 2 donor 1 20 hydrophobe 1 3 cation 3 4 14 15 hydrophobe 6 11 18 19 21 22 23 rings 6 3 4 5 6 7 8 rings 6 4 5 6 10 11 18 rings > 23 > 0 > 2 > 0 > 0 > 0 > 1 > 3 > 000004C700000006 > 99.264 > 47.217 > 10948715 1 17319857561397996821 11135609 201 12829490316650951703 11578080 2 18270946965113260544 11961588 58 15141253211900068318 12553582 1 18334584494641407275 12633257 1 14045734919966775750 12788726 201 18046626694272679961 13004483 165 18193547883235949499 13009979 54 17988097633421814281 13134695 92 18059847394253489409 13149001 5 17968953018279137690 13533116 47 18197494246255989887 13911987 19 17751105650671792870 14787075 74 18271811276253000200 14863182 85 18126558153265360626 15210252 30 15140952929377678951 16945 1 18187945996304718088 17492 54 17676785244186682022 1813 80 18343028761106745830 19078846 21 17775016699749269801 200 152 18187933828799856050 20388580 30 18411420630664311759 20600515 1 18129109922100855541 20626108 58 17845927537408746599 20645477 70 18262796410360446223 20671657 53 18408325466808993703 21452121 199 18411410730690874000 21452121 71 18201726153818049098 22112679 90 17915488067061262921 2255824 54 18264204888591424799 23184049 59 10735876145283721370 23402539 116 18337678494998385538 23419403 2 18126534917497999128 23526113 38 18187369886402690081 23559900 14 18335693996953534871 238 59 17974009745395933955 25222932 49 16551693689102659191 312423 11 18270406113472698467 3323516 105 17894911853814459463 394222 165 15982562203240300123 46194498 28 18042118920485860703 5281201 14 18187921828982549487 5845 1 17556256714834976492 6786 2 17261304220690909649 7364860 26 18264485259851074597 7471813 234 18412546521938898268 7970288 3 18272933799678212927 > 456.61 7.22 3.38 1.65 7.04 2.03 -0.36 -7.15 2.78 -2.11 0.23 -0.46 0.38 -0.32 > 982.357 > 249.6 > 2 5 10 $$$$