60103376 -OEChem-04252408493D 74 78 0 0 0 0 0 0 0999 V2000 5.2480 0.7447 -0.8451 N 0 3 0 0 0 0 0 0 0 0 0 0 -6.1781 -1.0782 -0.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0139 -0.8849 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0696 1.0339 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8877 -0.3516 -0.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9095 -0.5045 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0617 0.1628 0.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5841 1.1803 0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5596 1.0983 -0.4663 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1672 -0.0919 -0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5687 -0.9080 2.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4905 -2.2641 0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5183 1.5282 1.5185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4285 1.7939 -0.9954 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6039 -1.0375 -0.3744 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7162 -1.1181 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1805 -0.9634 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 -1.0281 0.0923 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2129 -2.3841 -0.6556 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2140 -2.5298 -0.0713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1520 -2.9095 -1.0905 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3386 0.2927 0.9538 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3584 2.3272 0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0282 -0.3296 0.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5018 -0.3756 -0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4650 -0.4138 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3061 2.1908 -0.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 1.5927 -1.7963 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5459 -0.2217 -0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5347 -2.4718 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1076 1.3874 0.5521 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7452 2.1934 0.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5951 2.3286 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3339 0.9295 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0275 1.0816 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3971 -1.1727 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1852 0.0685 2.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 -1.6382 2.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7486 -2.2645 -0.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3781 -2.5880 0.7625 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7142 -3.0232 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4330 1.5853 1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8727 0.9006 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8749 2.5449 1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3424 1.8787 -0.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7938 2.8285 -1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7012 1.3430 -1.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6663 -2.0791 -0.6571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7427 -2.1927 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8386 -2.4688 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6190 -3.0520 0.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9741 -2.9826 0.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1213 -3.0175 -0.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4148 -2.4966 -2.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1069 -3.9988 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7376 -0.4318 1.6554 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9069 3.3059 0.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 0.6542 0.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 0.6523 0.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9265 2.9289 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5824 1.1044 -2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 2.5484 -1.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1237 1.7401 -2.6914 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0223 -1.1891 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1020 -2.6220 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1451 -2.8128 0.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6617 -3.1283 -0.2994 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1126 1.5137 0.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3766 3.0749 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2095 3.1737 -0.6551 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4165 0.8451 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6720 1.1305 1.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 1.4729 1.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4155 1.7699 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 9 1 0 0 0 0 1 28 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 2 30 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 22 2 0 0 0 0 8 10 1 0 0 0 0 8 23 2 0 0 0 0 9 27 2 0 0 0 0 10 29 2 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 25 2 0 0 0 0 15 48 1 0 0 0 0 16 26 1 0 0 0 0 16 49 1 0 0 0 0 17 19 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 18 26 2 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 31 1 0 0 0 0 22 56 1 0 0 0 0 23 32 1 0 0 0 0 23 57 1 0 0 0 0 24 35 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 33 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 34 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 33 2 0 0 0 0 31 68 1 0 0 0 0 32 34 2 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 34 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M CHG 1 1 1 M END > 60103376 > 0.8 > 3 1 4 6 5 2 > 42 1 -0.04 10 0.1 15 -0.14 16 -0.15 17 -0.14 18 -0.14 19 0.14 2 -0.57 20 0.14 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 0.35 29 -0.15 3 0.2 30 0.37 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.14 4 0.28 48 0.15 49 0.15 5 0.32 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.04 60 0.15 64 0.15 68 0.15 69 0.15 7 -0.14 70 0.15 71 0.15 8 -0.14 9 0.3 > 4.2 > 8 1 2 cation 3 3 11 12 hydrophobe 3 4 13 14 hydrophobe 5 1 3 5 7 9 rings 5 2 4 6 8 10 rings 6 17 18 19 20 21 24 rings 6 7 9 22 27 31 33 rings 6 8 10 23 29 32 34 rings > 35 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 03951AD000000003 > 139.3164 > 40.773 > 10 15 18261111868141026291 10076449 9 17561082519679477659 10533779 47 15792013324995619297 11315181 36 18202567272720505273 11386260 185 14979666733046564586 11409948 35 17988368058593183910 11534866 41 14779264203234165448 11719270 70 18272931583374425639 12082328 90 18411135849280526415 12089408 11 18409727361309190835 12522641 33 17489872622239892822 12522641 68 18060700610882145791 12539765 74 18202007594467391567 12664476 115 18412823591497988233 13248334 5 18124318203035726727 13553643 46 17822006502158241157 13811026 1 18342460322153529926 14040222 383 18343580772553956747 14118638 360 16056609707197830579 14251764 18 18333731346969917142 14294032 229 18201430419603228998 150020 25 15482668004658127783 15183329 4 18131356310250349664 15198563 99 15051464777382967771 15419008 47 16773793692760057048 15461852 350 17845934129756310775 1577012 14 18409446998739546446 15840311 113 18334016056347528958 16989713 51 17416957517319242351 17686467 74 18114743845781506219 1818759 1 9943806698965403845 19301679 30 11891597006784802826 19302320 297 18260835911791765581 19611394 137 17896617257333114787 20156587 128 15123241978775831652 20554085 129 17918267650211506674 24771293 8 18409168814076855221 249057 3 15482663602564504105 25025965 108 12036318099310866929 25269216 80 16702007738872214551 306946 40 16773506768851709056 335507 130 18271527602406151319 3918712 181 18342175561548079760 395649 100 18335699490834696903 397638 26 14779271929321323745 4073 2 18334863814309906907 44280117 145 18201434831742572935 45377200 153 14404886030589981437 5776283 40 18201718474854627673 636775 72 18410856526277836961 99344 41 18409731767861136679 > 710.32 33.61 2.82 1.11 2.84 0.58 0.15 -19.3 2.71 0.36 -0.57 -1.46 -0.16 -1.76 > 1550.397 > 389.4 > 2 5 10 $$$$