54737220 -OEChem-03282416183D 46 49 0 1 0 0 0 0 0999 V2000 2.4771 -2.5645 0.0261 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1547 2.3697 -0.0389 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 2.3735 -1.0998 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 2.4168 1.0684 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5017 -2.0932 0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8625 2.6276 -0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1793 -2.4685 0.0313 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 1.2771 -0.0049 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8525 -0.3611 0.3703 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1326 0.4055 0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8188 -1.7078 -0.3575 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6143 0.4639 -0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5925 -2.5094 0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3310 -0.3240 0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3077 -1.7205 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1494 1.7385 0.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1986 0.6907 -1.4646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3571 -0.4296 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1079 0.3559 0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0921 -0.3815 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9692 -1.7649 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1057 1.8555 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4700 -0.0102 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3312 -1.0887 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7421 -0.9491 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 1.5045 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2511 0.2939 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8152 -0.5608 1.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5513 1.2947 0.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6787 0.8677 -1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7611 -1.5754 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6972 -2.3240 -0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 -3.3966 -0.5657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7306 -2.8620 1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9849 1.5827 1.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3959 2.4440 0.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1187 2.2389 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4289 1.3791 -1.8215 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1825 -0.2103 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1520 1.1854 -1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2645 -0.7967 1.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5275 -1.2855 -0.2043 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2711 0.1750 0.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4327 2.1027 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3213 0.4707 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4387 -1.8312 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 24 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 25 1 0 0 0 0 5 46 1 0 0 0 0 6 26 2 0 0 0 0 7 15 1 0 0 0 0 7 21 2 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 8 44 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 19 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 27 45 1 0 0 0 0 M END > 54737220 > 0.6 > 1 2 > 23 1 -0.08 12 0.14 13 0.14 14 -0.14 15 0.17 19 -0.14 2 -0.34 21 0.3 22 1.16 23 0.06 24 -0.01 25 0.12 26 0.62 27 -0.14 3 -0.34 4 -0.34 44 0.37 45 0.15 46 0.45 5 -0.53 6 -0.57 7 -0.57 8 -0.49 > 2.8 > 9 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 4 10 16 17 18 hydrophobe 5 1 20 21 23 24 rings 6 7 14 15 19 20 21 rings 6 8 23 24 25 26 27 rings 6 9 11 12 13 14 15 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 44 > 0343394400000001 > 84.646 > 45.841 > 10411042 1 17906171751017198042 10906281 52 18340223928392511239 10967382 1 18410575093733236818 1100329 8 18411139168625192043 11112241 14 16842177977680061480 11578080 2 17130127935395632362 12107183 9 17693664710256554059 12236239 1 17989488515842031467 12788726 201 17632025156190183289 12838862 33 18338780296081016224 13140716 1 18409452492103198234 13402501 40 18408040710635439855 13862211 1 18411133606616423083 14790565 3 18411423886402600233 14849402 71 18199195151825710057 15081414 286 18411707569024026117 15183329 4 18412825785144556023 15196674 1 18410856602674196362 1601671 61 18410854382112476017 1813 80 17095241436189065636 18608769 82 18337111293634106923 19591789 44 18410572881740494970 20028762 73 18201153261290384902 20642791 178 17899143981227842997 20715895 44 18261947449512209813 21033648 29 17313094233963816743 21236236 1 18340486643479989865 21267235 1 18410864226220171202 21279426 13 18410292471551696717 21304253 335 18335708272791928356 21421861 104 18041832905586585778 21792934 111 18339349786588913993 23402539 116 18343577430378323295 23559900 14 18413106178301178506 3004659 81 18333732412427839430 3178227 256 18335998532052984315 335352 9 18410856543019473254 34797466 226 16200154347465174280 34934 24 18411134766157327242 350125 39 18410293589050321288 3633792 109 18337944616142097301 3680242 22 18334854966207168434 4073 2 18041847332497809858 5104073 3 18335982055688102946 5283173 99 18115581544107589941 59755656 215 18338802200298434998 7495541 125 13334744556481215967 9981440 41 17329144088383437881 > 515.97 12.92 2.99 0.79 3.34 0.15 0.1 1.46 -0.07 -1.5 -0.06 0.74 0.21 -0.12 > 1136.631 > 283.3 > 2 5 10 $$$$