46878369 -OEChem-04262409393D 58 57 0 1 0 0 0 0 0999 V2000 4.7237 -1.6183 -1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4510 -2.8266 1.1408 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5173 -0.4846 3.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3748 -1.8896 -2.2768 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.3057 -3.7039 -1.2457 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3218 -1.4181 -0.8150 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9919 -1.5520 0.6854 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9477 -0.0687 -1.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9305 3.4126 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3909 3.9465 -0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8353 2.9019 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 1.0976 -0.7540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 4.4268 0.5135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1199 2.3471 -0.6307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5221 -1.4640 0.9985 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4436 -0.4068 2.2551 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0008 -0.5750 1.8576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4760 -1.4017 1.7008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6405 4.9265 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9060 0.2092 -0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8932 -0.9226 1.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6451 -0.3316 -1.6325 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5323 -0.2048 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6823 -1.8551 -1.7297 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3163 -2.5449 -1.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8178 -2.2235 -1.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5674 -0.8129 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8577 0.0340 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2834 -0.0600 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4409 4.2057 0.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7259 2.5992 0.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1918 4.7722 -1.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 3.1567 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2991 2.1572 -1.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0777 3.7283 -1.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5789 0.9184 -0.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8282 5.2326 1.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5027 3.6073 1.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7493 3.0632 -0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8823 -2.1883 0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 0.6161 1.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6831 0.1303 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4020 -2.3523 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 -1.6510 0.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1663 4.1320 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2846 5.2655 0.7827 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4904 5.7666 -0.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -1.6098 -1.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 1.3056 -0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8395 -0.0153 -0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 -1.1640 2.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1703 0.0812 -2.5315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6765 0.0439 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2916 -2.8748 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 0.1088 1.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2775 -2.2636 -0.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1989 -2.1380 -2.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3936 -0.1617 3.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 48 1 0 0 0 0 2 7 1 0 0 0 0 2 54 1 0 0 0 0 3 16 1 0 0 0 0 3 58 1 0 0 0 0 4 25 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 15 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 2 0 0 0 0 12 36 1 0 0 0 0 13 19 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 M CHG 1 4 -1 M END > 46878369 > 1.8 > 1 49 55 69 81 20 41 28 31 47 53 3 64 40 46 50 58 8 18 30 85 80 70 26 23 35 29 77 67 37 43 38 78 73 84 79 54 15 44 59 32 63 83 62 33 25 86 27 39 4 36 11 45 74 21 5 13 19 76 82 72 57 14 48 34 17 42 10 71 9 12 22 51 75 60 52 7 6 66 56 65 87 68 16 24 61 2 > 29 1 -0.68 11 0.14 12 -0.29 14 -0.29 15 -0.29 16 0.42 17 -0.29 18 0.14 2 -0.68 20 0.14 21 -0.29 23 -0.29 24 -0.11 25 0.91 3 -0.68 36 0.15 39 0.15 4 -0.9 40 0.15 42 0.15 48 0.4 5 -0.9 51 0.15 54 0.4 55 0.15 58 0.4 6 0.28 7 0.42 8 0.14 > 15 > 12 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 22 23 24 hydrophobe 5 9 10 11 13 14 hydrophobe > 25 > 1 > 2 > 3 > 0 > 0 > 1 > 1 > 02CB4EA100000001 > 20.3106 > 60.96 > 11112662 9 17471012480255932877 11578080 2 17916003682744630808 11725454 13 16955334255581043802 14251757 17 17676770962882267944 14251764 3 17247506402013048606 14279260 333 17752497456278422122 18981168 100 16081632478717159363 19930381 70 17759542340224120265 20397935 3 16629972156040757934 20429585 67 17326051153837919331 20764821 26 17829348112942293300 238 59 17545037568557333556 3524813 1 17313960747467607458 574716 61 18198631110201021527 6438718 38 18049168761188308168 > 485.14 7.45 5.94 2.63 2.29 9.05 1.41 -3.75 -3.24 -1.47 -1.11 -1.57 -1.96 -1.87 > 922.454 > 295.8 > 2 5 10 $$$$