70495125 -OEChem-04262409513D 53 54 0 0 0 0 0 0 0999 V2000 3.6413 0.6340 0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4680 3.2025 -0.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8989 -3.3126 0.2855 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6442 -0.8528 1.9660 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -0.9948 -1.2170 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4657 0.3541 0.5896 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7481 3.0388 0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 1.7405 -0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 3.2081 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1483 -0.4840 -0.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2582 -1.3347 0.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7670 -2.4660 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5472 -0.7645 -1.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1659 -2.7467 -1.6438 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1901 2.7352 -0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0560 -1.8959 -2.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8415 -1.0409 1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4501 2.8796 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4695 2.1143 -1.3901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4096 1.7823 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7500 2.4034 1.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7693 1.6380 -1.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 -0.9572 2.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3778 -3.4933 -0.3234 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7642 1.2842 0.1886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 -3.8446 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3632 0.3541 -0.5880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4594 -3.1195 1.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7520 -0.0617 -0.3073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0371 3.8756 -0.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 3.0578 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0165 1.6662 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3494 1.7728 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0565 2.3984 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1931 4.1679 1.1699 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2640 -0.1506 -2.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8011 -3.6299 -2.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3740 -2.1201 -3.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 3.3809 1.7437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0245 2.0016 -2.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2348 2.5285 2.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2498 1.1784 -2.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5547 -1.5866 3.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8488 -1.3204 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 0.0816 3.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6854 -2.5868 -0.8611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -4.3178 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3127 1.7112 1.0257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1867 -4.7483 1.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8642 -0.1274 -1.4213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1438 -3.4291 1.7909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6867 -2.2106 0.4634 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0369 -1.3066 -1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 10 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 12 1 0 0 0 0 3 24 1 0 0 0 0 4 17 2 0 0 0 0 5 29 1 0 0 0 0 5 53 1 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 12 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 38 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 19 22 2 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 25 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 2 0 0 0 0 25 48 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 70495125 > 1 > 1 96 37 109 23 69 82 3 65 55 88 73 98 42 57 38 58 30 12 76 123 124 59 44 100 87 72 61 36 112 85 45 27 105 54 2 120 104 34 16 122 66 114 93 51 64 24 21 102 121 94 86 4 91 11 62 29 15 39 14 81 103 75 97 5 18 8 22 7 32 83 6 63 92 25 101 19 40 28 52 115 20 71 53 41 125 89 74 108 35 68 13 77 48 49 111 43 26 31 119 79 56 84 60 17 10 70 90 117 78 99 95 110 116 50 47 107 113 9 118 80 106 67 33 46 > 41 1 -0.36 10 0.08 11 0.09 12 0.08 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.42 18 -0.15 19 -0.15 2 -0.36 20 0.03 21 -0.15 22 -0.15 23 0.06 24 0.42 25 -0.18 26 -0.29 27 -0.14 28 -0.3 29 0.71 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 52 0.15 53 0.5 6 -0.57 8 0.28 9 0.28 > 12 > 10 1 1 acceptor 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 29 anion 6 10 11 12 13 14 16 rings 6 15 18 19 20 21 22 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0433AB9500000001 > 95.9275 > 50.806 > 10316853 100 18335148622048798459 11513181 2 18058734735593827271 11578080 2 17271984744712339632 12156800 1 16445336708911821267 12422481 6 18051961817371112816 13122387 1 18338518513054337743 1361 2 18409731777036510257 144659 178 17901943041864935586 15210252 30 18335426767945859063 17492 54 18040730150825568277 19930381 70 18266461997069116321 20764821 26 18339077206785190415 20775438 99 18270953652387656335 21197605 99 18124879212132395735 238 59 18262531299161680000 463206 1 18266740358432180557 > 561.59 9.64 5.42 1.86 16.28 1.3 0.4 -0.61 -1.88 -1.68 0.32 -1.58 0.88 0.79 > 1174.756 > 317.9 > 2 5 10 $$$$