70495129 -OEChem-04192400433D 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 3 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 > 70495129 > 1 > 1 97 37 110 23 69 83 3 65 55 89 73 99 42 57 76 58 59 12 115 87 44 54 125 34 113 77 121 32 106 61 11 88 122 105 124 101 2 39 66 27 94 86 64 45 123 16 70 92 51 24 103 95 6 14 36 56 21 4 38 75 98 82 5 18 62 29 30 40 15 84 8 7 22 102 19 25 63 93 28 52 116 90 72 41 126 53 20 104 109 26 78 49 13 112 48 68 80 43 31 74 120 17 85 35 60 10 71 91 100 79 118 96 117 111 50 47 114 108 9 119 81 107 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 > 0 > 1 > 0 > 1 > 2 > 0433AB9900000001 > 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 $$$$