20801129 -OEChem-04182412353D 63 67 0 0 0 0 0 0 0999 V2000 -7.0466 3.3127 -2.2083 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2632 3.6289 -1.2237 S 0 0 0 0 0 0 0 0 0 0 0 0 6.2427 -0.1347 -2.3626 F 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 -1.3959 -0.6804 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3540 -1.2124 -2.3708 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2171 -0.5955 3.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 3.7224 -0.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1299 -4.4627 -0.1583 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 -2.1368 1.3555 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7820 1.2088 1.2992 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2057 3.6211 0.5330 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 -3.0360 1.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1027 -2.6727 1.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3743 -4.4904 1.5869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3997 -3.0410 0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 -4.7978 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 -4.8102 -1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 -4.9695 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -3.7424 -2.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6722 -0.9461 1.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6793 -0.1553 1.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8283 1.6374 0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 0.5012 -0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6713 -0.6225 0.4145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9160 2.0759 2.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5120 0.6612 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 2.9307 0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 2.5061 1.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9967 1.9489 -1.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3994 3.0649 -0.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1942 -0.4985 -1.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5165 1.8683 1.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 2.6730 0.3086 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5546 2.5008 -0.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4212 1.4798 0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6836 1.6256 -0.4692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7338 2.7525 -1.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5844 -2.9344 3.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -3.2096 2.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2886 -1.6027 1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6837 -4.7206 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9562 -5.1532 2.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4512 -2.7964 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7884 -2.3692 -0.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 -4.2715 -0.5318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5675 -5.8714 -0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 -5.7788 -1.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6429 -2.3613 0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5238 -4.0299 -1.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3620 -5.6935 -0.9390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2329 -5.3458 -2.6646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 -4.1179 -3.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8849 -3.5097 -2.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5255 -2.8130 -2.4739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8613 -1.6590 0.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6209 1.5991 3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5017 2.9499 2.3815 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8477 3.8084 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8478 2.1040 -1.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 4.0560 -0.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8433 0.9588 1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1804 0.6581 0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5093 0.9347 -0.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 34 1 0 0 0 0 2 37 1 0 0 0 0 3 31 1 0 0 0 0 4 31 1 0 0 0 0 5 31 1 0 0 0 0 6 20 2 0 0 0 0 7 11 1 0 0 0 0 7 33 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 12 1 0 0 0 0 9 20 1 0 0 0 0 9 48 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 25 1 0 0 0 0 11 28 2 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 47 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 21 24 2 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 1 0 0 0 0 26 31 1 0 0 0 0 27 30 1 0 0 0 0 27 58 1 0 0 0 0 28 32 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 32 33 2 0 0 0 0 32 61 1 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 62 1 0 0 0 0 36 37 2 0 0 0 0 36 63 1 0 0 0 0 M END > 20801129 > 1.2 > 1 96 31 64 33 45 27 34 65 60 10 25 69 68 18 77 88 55 8 9 21 83 63 29 37 38 23 46 58 79 48 13 81 90 93 47 61 39 50 2 87 82 73 94 16 92 67 43 5 71 32 84 78 74 42 44 66 62 12 97 28 17 72 75 24 6 86 7 36 89 30 57 41 80 49 51 53 95 26 11 4 52 15 22 14 59 70 40 91 35 76 19 54 20 85 56 3 > 40 1 -0.12 10 0.05 11 -0.41 12 0.3 15 0.27 16 0.27 17 0.27 2 -0.08 20 0.71 21 -0.24 22 -0.15 24 -0.15 25 0.44 26 -0.14 27 -0.15 28 0.11 29 -0.15 3 -0.34 30 -0.15 31 1.16 32 -0.15 33 0.14 34 0.04 35 -0.15 36 -0.15 37 0.16 4 -0.34 48 0.37 5 -0.34 55 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.02 8 -0.81 9 -0.73 > 9.2 > 11 1 10 cation 1 11 acceptor 1 6 acceptor 1 8 cation 1 9 donor 3 17 18 19 hydrophobe 5 10 21 22 23 24 rings 5 2 34 35 36 37 rings 5 7 11 28 32 33 rings 6 22 23 26 27 29 30 rings 6 8 12 13 14 15 16 rings > 37 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 013D666900000001 > 48.0474 > 55.914 > 11093857 51 18051387614560930619 11170278 133 18191011323539182725 11991303 11 18408892836489342191 12977781 61 17988630952907550784 13150687 139 18189057508450991816 13383661 66 18130796672428934667 14114211 80 18270971150833044969 14289585 56 17695351769189243622 14930077 153 17534655834002748676 15264996 19 18335699464563168895 15484559 13 17897722072517747417 15775530 1 18056751263709089240 16993438 75 18270966850795386782 17909252 39 17696471063104204953 18681886 176 18118388554507017160 20775438 99 18200575004189363644 21304303 94 18269550555090581761 21344244 181 18272379624510540985 21857420 4 17398656291638646885 23559900 14 17543608856962283649 26353 1 17833564761450946682 4066623 53 17760630860982950181 437795 70 18124875909487213223 46194498 28 16679784675845061922 5080951 261 18340505425645788954 > 713.68 12.59 8.29 2.45 0.59 9.99 -0.13 -12.05 -11.79 11.25 -1.98 -0.65 1.44 0.65 > 1533.374 > 402.1 > 2 5 10 $$$$