54684103 -OEChem-05102401213D 41 43 0 0 0 0 0 0 0999 V2000 1.7314 -2.3701 -0.4160 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4635 2.0690 0.5735 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2239 0.4736 0.5344 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 1.4495 0.9104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6152 -0.8812 0.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 1.9339 -0.2871 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6402 -1.8286 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0979 0.9031 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1237 -0.1293 0.0554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7701 -1.4088 -0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 2.9761 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9620 -1.2831 0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5427 0.2687 -0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0480 -3.1421 -0.3802 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8594 3.4844 -1.1226 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3429 -2.5941 0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3870 -3.5220 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0831 0.6829 -1.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3431 0.2308 1.1168 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 1.0591 -1.3179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 0.6069 1.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2248 1.0211 -0.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8823 1.0366 1.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7564 2.3174 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5484 1.1037 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3691 2.3747 -1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6272 3.8225 0.6019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8211 2.5378 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7571 -0.6060 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3384 -3.9011 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 3.9568 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6067 4.2268 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3775 2.6663 -1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3866 -2.8852 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 -4.5417 -0.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4715 0.7185 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -0.0892 2.0730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4219 -3.2302 -0.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8451 1.3818 -2.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 0.5775 1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2689 1.3140 -0.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 38 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 11 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 11 15 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 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 20 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 54684103 > 0.6 > 1 13 9 3 11 2 7 14 10 6 5 12 8 4 > 29 1 -0.53 10 0.05 12 -0.15 13 0.03 14 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 29 0.15 3 -0.48 30 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.15 4 0.3 40 0.15 41 0.15 5 0.12 7 0.03 8 0.62 9 -0.01 > 4 > 6 1 1 donor 1 15 hydrophobe 1 2 acceptor 6 13 18 19 20 21 22 rings 6 3 5 7 8 9 10 rings 6 5 7 12 14 16 17 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 034269C700000001 > 65.3727 > 30.469 > 10411042 1 17763181736439373671 10498660 4 18342183250014228272 105312 117 18336263449108063285 1100329 8 18123187896734329778 12107183 9 18117827812467290658 12236239 1 17968936530685060778 12293681 160 17845365549349015849 12500047 106 18412261718484066856 12553582 1 18195530526123771955 12730499 353 18049166567104020313 12788726 201 18262230140276090283 13052359 8 18410571782197335777 13140716 1 17909272721229788291 138480 1 16970268432441922979 14142880 1 18187079564194101213 14294032 229 18337965528111144109 14790565 3 18125731084499357001 16752209 62 18339635741221892746 16945 1 18269559493002148275 17357779 13 17986101027448100087 173720 79 18187632571303623777 17539 30 18269547411759979991 19784866 34 18197496221481873601 20510252 161 18130233769260899770 20715895 44 18047183060131556637 21033650 10 18190486985315183644 21065201 7 18271531996046755946 21267235 1 17981618361497325763 21285901 2 17915200102658298831 22149856 69 18049466768444552089 22182313 1 18269856253930898255 22907989 373 18264768934009517957 2334 1 18341621377807389419 23402539 116 18129099111705276502 23557571 272 18130237055190501108 23559900 14 18130238077746113260 23566358 2 18272099257778175167 2748010 2 18197234576078810235 350125 39 18339085986041228433 352729 6 18126571119851060315 394222 165 17898570869682324361 4409770 3 18338791312661509615 53917941 68 18340472405504927445 559249 180 18408322156101540322 57527585 21 16415208922059270392 6327066 14 18261952951371104077 633830 44 17240497909514562628 68521 5 18267868469972711543 77492 1 17895755222783646416 84936 182 17769086839866836233 > 436.03 9.38 4.13 1.03 5.92 0.9 0.09 -7.32 1.15 -7.59 0.92 0.62 -0.4 0.43 > 942.758 > 238.5 > 2 5 10 $$$$