3035433 -OEChem-04262416103D 69 75 0 1 0 0 0 0 0999 V2000 -1.4637 -1.4360 2.2963 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4297 -0.7783 -1.8804 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -1.9558 3.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1529 1.0260 -0.7072 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7057 -1.1545 -0.3305 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7165 0.8073 0.7918 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1180 -0.7499 1.8852 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9742 0.3174 -0.1492 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 1.9768 0.1955 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2423 -0.5721 0.8995 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7392 -0.9479 0.9887 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.0000 0.6901 0.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6767 -2.0864 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7759 0.1710 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -2.1292 -0.7952 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7873 -0.5099 -0.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6620 -0.3277 0.5756 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3138 1.9577 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6326 -2.9568 -0.2842 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6121 3.1736 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9938 -2.9917 -1.8631 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6824 0.7366 0.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -3.8600 -1.3417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9437 -3.8732 -2.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7707 2.9144 1.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3593 3.5609 0.9509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2108 -1.5595 2.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3535 -1.0779 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 -1.9663 0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9634 1.2602 -0.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 2.9662 -0.1977 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5156 2.6667 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1410 -1.5884 -1.1752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4238 -3.3025 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7776 4.2988 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3955 3.6807 -0.9604 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5588 -2.9212 -1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2030 -3.7769 -0.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 5.3135 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9579 5.0039 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7972 -1.0584 1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8080 0.4184 0.7272 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8598 0.9733 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0329 0.6076 -0.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0575 1.3260 0.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7926 -1.0969 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 2.1988 -1.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1902 1.7783 -1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6497 -0.7177 2.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2509 -3.0157 0.3370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8824 4.0107 -0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8903 -3.0053 -2.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -0.4367 2.7022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0208 -4.5666 -1.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0278 -4.5806 -2.9475 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5186 2.1818 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6536 2.5566 0.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0485 3.8421 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1977 2.9485 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4793 4.5866 1.3221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4613 3.5625 0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -0.9623 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1544 -3.9888 1.6897 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7581 4.5544 0.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4203 3.4608 -1.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1589 -3.2883 -2.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5289 -4.8126 -0.1732 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3077 6.3440 -0.6555 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 5.7931 -1.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 49 1 0 0 0 0 2 16 2 0 0 0 0 3 27 2 0 0 0 0 4 30 2 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 45 1 0 0 0 0 7 17 1 0 0 0 0 7 27 1 0 0 0 0 7 53 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 8 30 1 0 0 0 0 9 22 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 21 2 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 52 1 0 0 0 0 23 24 2 0 0 0 0 23 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 29 1 0 0 0 0 28 29 1 0 0 0 0 28 33 2 0 0 0 0 29 34 2 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 31 35 2 0 0 0 0 32 36 2 0 0 0 0 33 37 1 0 0 0 0 33 62 1 0 0 0 0 34 38 1 0 0 0 0 34 63 1 0 0 0 0 35 39 1 0 0 0 0 35 64 1 0 0 0 0 36 40 1 0 0 0 0 36 65 1 0 0 0 0 37 38 2 0 0 0 0 37 66 1 0 0 0 0 38 67 1 0 0 0 0 39 40 2 0 0 0 0 39 68 1 0 0 0 0 40 69 1 0 0 0 0 M END > 3035433 > 1 > 1 3 4 2 > 50 1 -0.68 10 0.57 11 0.42 12 0.33 13 -0.14 15 0.12 16 0.57 17 0.36 19 -0.15 2 -0.57 21 -0.15 22 0.45 23 -0.15 24 -0.15 27 0.54 28 0.12 29 0.09 3 -0.57 30 0.54 31 0.18 32 0.09 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 45 0.36 49 0.4 5 -0.48 50 0.15 52 0.15 53 0.37 54 0.15 55 0.15 6 -0.9 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.73 8 -0.24 9 -0.63 > 5 > 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 1 7 donor 3 20 25 26 hydrophobe 5 5 10 11 13 15 rings 5 5 6 10 12 16 rings 6 13 15 19 21 23 24 rings 6 28 29 33 34 37 38 rings 6 31 32 35 36 39 40 rings 6 8 9 22 30 31 32 rings 7 7 8 17 22 27 28 29 rings > 40 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 002E512900000001 > 159.8488 > 81.624 > 10032420 55 17409928463197442748 10439779 11 18341600543205730576 10815517 723 17695073201489342864 10940486 97 18272359872141180270 10974685 15 17553472987780238008 11331351 85 17828462697361208202 11434127 23 17322110482730422134 11513181 2 18342742927081199405 11621639 179 18115590327067992429 12633046 712 17676767561637968099 14040222 75 17323201867774211412 14114206 34 17122808611012340174 14117953 113 17983862172650436854 14394314 77 18337102351238130410 15001296 14 18334292055167291921 15082195 135 18339062874790319805 16112460 7 18268438932019710489 16991981 162 18128259085406918973 18681886 176 18340485543630161304 19302320 297 18123201104391787489 20764821 26 18196372511564766637 21033648 29 17773008905206752899 22122407 14 18260274019101458025 22393880 68 17912652603004471684 23559900 14 17989487433268167014 23576562 1 18411985753929448119 24771293 8 18340754976262359744 27425 322 18260547844630910419 3103668 31 17543920005672285716 3388396 114 17476351081591611916 340366 18 18342453695182522315 376196 1 17900540383197675872 4058900 60 17896325903620918796 4066623 53 17335066654931797135 4173938 77 18337401452068786877 > 774.8 12.84 7.26 1.81 13.04 6.19 -0.74 7.92 1.98 -5.38 2.72 0.06 -1.56 -3.82 > 1742.474 > 406.8 > 2 5 10 $$$$