71453994 -OEChem-03282417233D 69 72 0 1 0 0 0 0 0999 V2000 4.8859 1.6097 2.8842 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7864 1.2699 3.3356 F 0 0 0 0 0 0 0 0 0 0 0 0 3.3586 2.7468 1.8458 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0257 -1.4234 -2.9186 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0215 0.7475 -2.7964 F 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 -0.3912 -1.7601 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5831 4.2177 -1.0262 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.1509 0.9300 -1.4722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4829 -2.6062 1.6809 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7671 -0.1791 0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4119 -1.5991 -0.4068 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1081 -1.8408 -0.0141 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7748 1.0458 -0.1043 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.0556 -0.2689 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2576 1.1998 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8557 -1.1382 0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 -0.5306 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 -2.7845 0.5664 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5215 0.4963 -0.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6257 -1.6123 0.4117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 -2.3224 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -1.1803 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1782 0.1568 -0.3282 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0252 -3.4659 1.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7520 -3.8973 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7933 -2.1323 -0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1992 1.2141 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4476 -1.5336 -0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6933 -0.6259 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3195 -1.2459 -1.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -0.4681 -0.8532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5825 0.4398 1.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 1.8072 0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4044 0.5185 0.1305 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 1.6357 -1.7778 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6537 1.4952 2.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2155 -0.3834 -2.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3487 2.8220 0.4350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9211 1.3818 2.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0719 2.6507 -1.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6801 3.2440 -0.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3217 1.8863 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0675 -0.1129 1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9973 -0.7365 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8684 1.7529 -0.8476 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9967 1.7131 0.9464 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6490 -1.8719 1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0375 -1.6656 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7987 1.5448 -0.2305 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9225 1.7682 -1.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4382 -4.3804 2.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0844 -3.7517 1.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8375 -2.8307 2.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9381 -4.6227 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7334 -3.5969 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6915 -4.4532 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 -3.1937 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 -2.2902 -1.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0403 -0.6703 2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8474 -2.0842 -2.0584 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3893 -0.9449 -2.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0117 -0.4285 -1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0971 1.3496 0.0206 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3421 1.1988 -2.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 3.2972 1.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3533 1.9544 2.7532 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 0.3276 2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9821 1.5440 2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3281 2.9814 -2.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 41 1 0 0 0 0 8 13 1 0 0 0 0 8 50 1 0 0 0 0 9 21 2 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 11 30 1 0 0 0 0 12 17 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 19 23 2 0 0 0 0 19 49 1 0 0 0 0 20 28 2 0 0 0 0 20 29 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 57 1 0 0 0 0 27 33 2 0 0 0 0 27 35 1 0 0 0 0 28 31 1 0 0 0 0 28 58 1 0 0 0 0 29 32 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 34 2 0 0 0 0 31 37 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 34 63 1 0 0 0 0 35 40 2 0 0 0 0 35 64 1 0 0 0 0 38 41 2 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 39 67 1 0 0 0 0 39 68 1 0 0 0 0 40 41 1 0 0 0 0 40 69 1 0 0 0 0 M END > 71453994 > 1 > 1 54 42 12 17 59 23 27 6 45 57 52 43 8 33 24 51 40 2 28 31 41 60 62 50 48 39 56 61 29 36 58 37 53 14 38 46 3 30 21 10 11 15 19 18 44 34 13 20 16 7 5 35 25 9 55 22 49 26 47 4 32 > 45 1 -0.34 10 -0.84 11 -0.48 12 -0.62 13 0.28 15 0.37 16 0.37 17 0.41 18 0.2 19 -0.15 2 -0.34 20 -0.14 21 0.57 22 0.12 26 0.16 28 -0.15 29 -0.15 3 -0.34 30 0.3 31 -0.14 32 -0.14 33 -0.14 34 -0.15 35 -0.15 36 1.16 37 1.16 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 0.19 49 0.15 5 -0.34 50 0.4 57 0.15 58 0.15 59 0.15 6 -0.34 63 0.15 64 0.15 65 0.15 69 0.15 7 -0.19 8 -0.68 9 -0.57 > 9 > 9 1 8 acceptor 1 8 donor 1 9 acceptor 3 10 12 17 cation 3 18 24 25 hydrophobe 5 10 13 14 15 16 rings 6 12 17 19 22 23 26 rings 6 20 28 29 31 32 34 rings 6 27 33 35 38 40 41 rings > 41 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 04424D2A00000001 > 152.1033 > 45.671 > 10006869 2 18338784612053754307 10165383 225 18411700993967211518 10581848 31 18261392209547870093 10816530 90 18114181960241879757 10864689 126 18411702067187257355 11112241 14 17128995451166788065 11513181 2 17840310252819552558 11828532 37 18270691955661483950 12107698 1 16916792851227898688 12422481 6 18191000431127677689 12788726 201 17603584088835451164 13617811 41 18259703389504281949 13782708 43 13182726062462571671 14020679 6 17603867845241370539 14040222 383 17749115530679042123 14114211 68 18115040627447348422 14170010 4 18410570683371484073 15001296 14 18042129923612194445 15183329 4 11240000070867441643 15264996 19 17842580460505021936 15324884 4 18054523662395322122 15439362 3 17972893732314689556 15664445 248 18335141998913842068 15840311 113 17846779629182465049 15927050 60 17905616849150936183 17492 54 17822591476856098404 19315092 285 15865456264850303178 20587220 17 16845278471378881657 20642791 178 18118398677628596065 20642791 35 18343018904393937755 21033648 29 18200305658036604434 21792934 111 18116696440819461771 21814621 53 13407058281432203471 23559900 14 18342464776176774573 24771293 8 18268134530338216233 24771750 20 17825691086129175653 2818148 4 17769949978143290074 3411729 13 18271796948104613051 394071 54 18342172272224947873 4093350 32 17203609298133214163 5265222 85 17113271490330121596 70251023 43 18048317739189189419 > 766.16 15.79 3.98 2.38 30 0.09 -0.49 0.72 2.98 -2.66 -0.29 -4.77 0.91 1.36 > 1670.232 > 422.4 > 2 5 10 $$$$