44246390 -OEChem-04232414223D 51 54 0 1 0 0 0 0 0999 V2000 -1.9060 3.0298 0.7068 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8196 1.1232 3.2666 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5529 -2.1833 0.9749 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2200 -1.2839 0.3515 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 -0.6818 -0.0197 N 0 0 1 0 0 0 0 0 0 0 0 0 0.3063 1.8087 -0.4361 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 0.7302 -1.4147 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1552 1.9525 1.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 0.1580 1.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5439 1.1418 -0.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0663 0.8844 0.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 0.0604 -1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1836 -1.1295 0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1834 2.0399 -1.8077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7448 0.7740 -2.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3572 1.3174 2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4161 -2.3725 -0.7522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 2.2301 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9257 0.2074 -1.7010 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8466 -2.8728 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7217 -0.7263 -0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2195 0.6139 -2.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8153 -1.2549 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1088 -0.8274 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3129 0.0960 -1.3337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7297 -2.8986 1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8813 -1.9367 1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1572 0.9158 1.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 -0.4961 1.9970 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6658 -0.6224 -2.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 0.8283 -1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8957 -0.3342 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3879 -1.4088 1.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 0.9740 -2.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6270 2.4625 -2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9546 2.8157 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 1.0050 -3.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0156 -0.0087 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7292 -3.1723 -0.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2238 -2.1645 -1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3589 2.2564 2.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5597 -2.1103 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0795 -3.1372 0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9930 -3.7642 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7174 -1.0586 -0.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3884 1.3395 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3164 0.4252 -1.5890 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5035 -3.4364 2.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9613 -3.6374 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7681 -2.4771 1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6337 -1.1721 2.3250 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 26 1 0 0 0 0 4 24 1 0 0 0 0 4 27 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 11 16 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 25 2 0 0 0 0 22 46 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 44246390 > 0.8 > 1 41 53 62 58 39 17 33 61 42 25 31 13 47 6 27 24 15 10 46 56 20 32 36 7 28 57 43 60 38 44 34 12 29 18 4 54 37 52 59 26 8 23 50 9 14 48 21 40 5 19 30 3 55 11 45 16 51 2 63 35 22 49 > 30 1 -0.38 10 0.21 11 -0.12 12 0.64 13 0.27 14 0.3 15 0.14 16 0.62 18 0.5 19 -0.14 2 -0.57 21 -0.15 22 -0.15 23 0.08 24 0.08 25 -0.15 26 0.28 27 0.28 3 -0.36 34 0.4 4 -0.36 41 0.37 45 0.15 46 0.15 47 0.15 5 -0.81 6 -0.47 7 -0.87 8 -0.49 9 0.41 > 6.6 > 13 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 1 8 donor 6 19 21 22 23 24 25 rings 6 3 4 23 24 26 27 rings 6 5 7 9 10 11 12 rings 6 6 8 10 11 16 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02A3257600000001 > 76.3246 > 66.054 > 10369192 42 17613992319592509508 10382601 240 17200791378775858256 10928967 22 17168696574532020731 11387372 6 17409951136810411894 11578080 2 15071671722390060117 11961588 58 11170203085346335844 12422481 6 16343160025297824275 12633257 1 16486976236394597932 12760667 363 18201999881096134222 13103583 49 17132115770619164950 13383661 66 17823440312169687178 13965767 371 15050359763944360111 14251740 79 18114186285295052170 14251764 30 18409736191662036334 14844126 61 17200777914306047118 15664445 248 15722196759441525013 17492 54 12396301495017396111 17909252 39 18115600373581773884 17980427 23 13973961017287615369 18603816 31 17756718430004519074 19784866 135 18413393120106755241 20642791 268 15123509229021473944 20775530 9 18259981591315064178 22393880 68 16950271923425729292 23175994 123 18341323461896141469 23379529 103 18113625611742973302 23559900 14 18042684078221160111 2838139 119 9223237308426990586 3027735 51 18198067971496249754 437815 12 18409446998955785215 474 4 15266237984716723309 484985 159 18335989649306384723 513202 73 16915675674800788726 5486654 36 18200032829134781512 58260988 114 18196669405906800690 6009941 240 18126283043831154620 6823239 73 18040709311681034826 > 521.96 11.66 3.22 2.42 11.77 0.65 -0.61 13.63 1.14 -0.45 -1.11 -0.46 -1 2.51 > 1104.177 > 293.5 > 2 5 10 $$$$