70458869 -OEChem-04242421443D 66 68 0 0 0 0 0 0 0999 V2000 3.5327 3.1703 -1.1396 S 0 0 0 0 0 0 0 0 0 0 0 0 1.9007 -2.3310 2.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7201 3.0609 -1.9731 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2887 3.6649 -1.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4657 1.3992 1.9840 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5253 -2.9310 -0.8547 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1643 -0.6150 -0.5241 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 2.4185 0.6138 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9881 -3.0425 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1041 -1.6383 -1.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6527 -1.9281 -0.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7051 -0.4776 -0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9018 -4.0315 -1.5889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5596 -4.1891 -1.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6716 -4.5087 0.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9169 0.5314 -0.2461 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1144 -4.7038 0.7983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0040 -3.4816 0.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7230 0.5782 0.8912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8613 1.6275 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4975 -2.2508 1.2970 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4735 1.7210 1.1678 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6116 2.7704 -0.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -0.9057 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4178 2.8171 0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 0.1359 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 -0.6904 -0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2059 1.6077 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0754 1.3925 0.3688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1050 0.5663 -0.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9580 4.2069 0.2402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0139 2.3643 1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7288 3.6921 1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3082 -4.0039 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3439 -3.0044 -1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 -1.5503 -2.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0164 -1.5222 -1.3716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4384 -2.0736 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7378 -2.0053 -0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4087 0.4617 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 -0.4746 0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4133 -4.9768 -1.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -3.8893 -2.6747 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 -3.2975 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9982 -5.0152 -1.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 -5.4315 0.5358 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1978 -3.7242 0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1029 -4.9511 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5525 -5.5660 0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -3.6946 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0899 -3.2848 -0.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7796 -0.2505 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2498 1.6058 -2.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0987 1.7591 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5702 3.6230 -1.5019 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0018 3.7070 0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9877 -0.0985 1.5421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -1.4778 -0.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9972 0.7027 -1.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3495 3.3099 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2168 5.1934 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1171 4.2998 0.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8237 3.7773 0.7485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6386 3.6147 1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 4.4573 1.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0025 3.9785 0.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 28 1 0 0 0 0 1 31 1 0 0 0 0 2 21 2 0 0 0 0 5 32 2 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 16 1 0 0 0 0 8 29 1 0 0 0 0 8 32 1 0 0 0 0 8 60 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 19 52 1 0 0 0 0 20 23 2 0 0 0 0 20 53 1 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 54 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 30 2 0 0 0 0 27 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 30 59 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 70458869 > 1.6 > 1 4 61 51 74 40 62 47 25 41 77 81 36 69 10 13 60 45 11 70 49 3 79 34 8 66 2 14 24 54 20 30 18 73 67 42 57 5 15 71 80 63 26 39 58 44 56 37 9 32 7 31 52 53 55 29 65 12 72 23 35 75 33 68 46 43 21 22 6 28 76 38 48 16 64 78 50 27 59 19 17 > 39 1 1.2 10 0.27 11 0.37 12 0.37 13 0.27 16 0.1 18 0.06 19 -0.15 2 -0.57 20 -0.15 21 0.42 22 -0.15 23 -0.15 24 0.09 25 -0.15 26 -0.15 27 -0.15 28 -0.01 29 0.12 3 -0.65 30 -0.15 31 0.11 32 0.57 33 0.06 4 -0.65 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.37 7 -0.84 8 -0.55 9 0.27 > 12.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 8 donor 4 14 15 17 18 hydrophobe 6 16 19 20 22 23 25 rings 6 24 26 27 28 29 30 rings 6 6 7 9 10 11 12 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 04331DF500000001 > 85.9104 > 55.841 > 10483366 6 18126302852516438190 10688039 33 17544754525849325767 10937287 8 18337388369714707438 10974685 15 17693367154764603160 11059048 146 18337674242542620710 12788726 201 17774168894290492977 13726171 33 17843705462578953201 14114206 34 17621863710260030047 14251757 5 17982745365041237637 14790565 3 18337956812989263964 151778 21 18409729534725861197 15264996 151 17612882491488997011 15406563 42 17169569595211763683 16992727 255 18335437772516800222 18785283 64 18266745671475394551 19311894 1 18057616545136838718 19319366 153 18335983185116496362 20764821 26 18270101492400024479 21033650 10 17904500836960994148 22121540 332 17537199021551296250 338550 245 17623289368972154345 46939830 39 17681560234112386454 550186 83 17828465982225154227 > 644.55 10.25 7.58 1.69 10.46 3.5 0.13 -8.19 -0.48 -5.5 -1.19 -0.51 -0.23 -3.18 > 1331.698 > 369.7 > 2 5 10 $$$$