56926356 -OEChem-05122404513D 75 77 0 1 0 0 0 0 0999 V2000 4.2278 -0.9332 -1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6739 3.5632 -1.0708 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9615 -2.8634 -1.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 1.1154 -1.5063 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8182 1.1787 0.1806 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2258 1.7893 -0.7712 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4215 2.0749 0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 0.0990 0.3427 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7147 -2.0974 0.1553 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 2.8905 0.0390 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2818 4.2389 -0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8577 -1.0332 -0.3637 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1794 2.8801 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0462 5.3046 0.6705 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5579 1.3644 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -1.6848 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0376 2.1579 0.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3558 -2.4030 -1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6330 -3.2261 -1.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 -2.9570 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7902 -2.0675 -0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0668 0.2185 -1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5564 1.0952 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6496 -3.0250 -0.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6484 6.6369 0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2452 -0.9224 0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 1.1840 1.6991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4445 -1.8606 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 -4.0232 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5120 0.0959 1.3119 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1793 -1.2346 -0.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3678 -1.7213 0.9035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7254 -3.8730 1.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5060 -2.7239 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7128 0.8017 1.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3801 -0.5288 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6469 0.4894 0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9160 2.7306 1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 4.1567 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8742 4.5692 -1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2505 -0.6598 -1.3185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2502 2.0577 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9726 5.4384 0.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4937 4.9942 1.6219 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5043 1.0381 0.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2760 2.1877 -0.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1338 -2.7124 0.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6390 -1.7873 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3540 3.1327 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4392 2.0534 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5936 -1.3539 -0.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8082 -2.4004 -2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3809 -4.2899 -1.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1017 -2.9550 -2.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 -3.9605 -0.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9540 -3.0087 0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3655 0.1329 1.3538 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1139 -0.0237 -0.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0539 0.5339 -2.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6989 -1.4516 0.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 6.5513 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 7.3911 1.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2012 6.9954 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1339 1.7604 2.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9377 0.7615 1.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 0.3585 1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1965 -4.9256 0.7287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7942 0.3482 2.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9819 -2.0241 -1.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9945 -0.8413 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8344 -4.6504 2.5484 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2251 -2.6044 2.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9151 1.5937 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0992 -0.7812 -1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3436 0.8315 -0.5607 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 13 2 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 37 1 0 0 0 0 5 75 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 42 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 57 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 60 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 41 1 0 0 0 0 14 25 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 26 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 24 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 24 28 1 0 0 0 0 24 29 2 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 30 2 0 0 0 0 26 31 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 2 0 0 0 0 29 33 1 0 0 0 0 29 67 1 0 0 0 0 30 35 1 0 0 0 0 30 68 1 0 0 0 0 31 36 2 0 0 0 0 31 69 1 0 0 0 0 32 34 1 0 0 0 0 32 70 1 0 0 0 0 33 34 2 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 35 37 2 0 0 0 0 35 73 1 0 0 0 0 36 37 1 0 0 0 0 36 74 1 0 0 0 0 M END > 56926356 > 1 > 3 35 39 7 20 22 37 23 14 27 29 33 34 26 4 30 17 24 1 13 9 38 28 31 10 2 32 11 18 6 15 16 12 5 8 21 19 36 25 > 45 1 -0.36 10 0.33 12 0.36 13 0.57 15 0.27 16 0.14 17 0.36 19 0.14 2 -0.57 20 0.3 21 0.57 22 0.28 23 0.57 24 -0.14 26 -0.14 27 0.3 28 0.08 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.08 4 -0.57 42 0.36 5 -0.53 57 0.37 6 -0.9 60 0.37 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.45 8 -0.73 9 -0.73 > 6.6 > 12 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 1 8 donor 1 9 donor 6 24 28 29 32 33 34 rings 6 26 30 31 35 36 37 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 36 > 0364A09400000003 > 89.9963 > 60.903 > 10675989 125 18339645671555987776 11456790 92 18041847199432704587 12677640 9 18053950545827361545 12857493 111 18266734693550230469 14117953 113 18272376326050212958 14395042 24 18195524797043250297 14725015 67 18263075544411071786 14784336 7 17845372318628333049 15001296 14 18340207508806209761 15183329 4 18343309154368447347 15264996 151 18188205378233311210 15400415 2 17834677471382445365 15439362 3 18337389465168705881 15927050 60 17981328103322609470 16067689 134 17983601623245236225 20580484 21 18411422783419613409 21639891 77 17900248715651726509 21781055 127 16558204718443328803 24771293 8 18131344189900353291 3680242 22 18410296891147397298 4058900 60 17977391864912518836 4149490 64 18336272319412989275 469060 322 18124606283787352091 4760202 170 18192983839120961485 5265222 85 17616547588667374029 563151 97 17835796778751144701 60111433 81 17488445546589338048 > 712.17 17.84 7.33 1.41 38.1 10.06 -0.2 -3.64 -3.31 -16.09 -0.79 -0.85 -0.76 -2.18 > 1472.412 > 402.9 > 2 5 10 $$$$