69125782 -OEChem-04262415503D 74 77 0 1 0 0 0 0 0999 V2000 -2.9057 -2.7861 -1.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 -4.3225 2.5734 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8310 -2.2371 2.8039 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3404 -0.4261 -2.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4126 0.8272 0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6164 -0.7561 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0166 -1.3448 0.5426 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 3.0469 -0.6312 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2075 -2.7466 0.8584 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6347 -3.6187 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1570 -3.3983 -0.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9847 -2.1448 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5634 -0.1581 1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7685 -3.0489 0.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8990 0.4437 1.7755 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8613 -0.6264 -0.2833 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7219 -2.4272 -1.3832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2268 -4.1642 0.2215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5735 -2.9876 -0.8793 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5004 -3.0400 2.1670 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3214 -0.0081 -1.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6256 0.7222 -0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6433 -2.2218 -1.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -3.9589 0.0226 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8471 1.0860 3.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9616 -1.2680 -0.8517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9418 1.4027 -0.9668 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4903 1.4292 -1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4856 1.4216 0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8264 -0.5609 -1.6872 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5908 0.7877 -1.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5526 2.8558 0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9021 2.4083 -0.9664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6170 1.7712 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 3.4782 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 3.5733 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5137 3.7329 -0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1632 3.9971 -0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 4.8182 1.3685 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8005 4.9132 0.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6798 5.5358 1.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 -2.9745 1.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8052 -4.6801 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1597 -3.4417 -1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7021 -2.3782 0.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4857 -2.3151 -1.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7819 0.6050 1.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 -0.9350 2.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -0.8885 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0884 -4.0962 -0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2674 -2.8635 0.9923 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2420 1.1888 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6657 -0.3408 1.7838 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4335 -1.8269 -1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -4.9363 0.9148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9767 -1.4634 -2.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8283 -4.5974 0.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8282 1.4899 3.4226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1232 1.9069 3.1746 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5599 0.3542 3.9159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1968 -2.3140 -0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2665 2.4172 -1.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6775 -1.0624 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2413 1.3261 -2.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9534 2.1733 -1.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2343 -4.5109 3.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 1.0310 -0.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4977 2.9419 1.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7033 3.1586 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2446 4.5333 -0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8082 5.0136 -0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 5.3023 1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7327 5.4633 0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7321 6.5765 1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 2 66 1 0 0 0 0 3 20 2 0 0 0 0 4 21 2 0 0 0 0 5 29 2 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 7 49 1 0 0 0 0 8 34 1 0 0 0 0 8 38 2 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 15 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 15 25 1 0 0 0 0 15 52 1 0 0 0 0 15 53 1 0 0 0 0 16 22 1 0 0 0 0 16 26 2 0 0 0 0 17 23 1 0 0 0 0 17 54 1 0 0 0 0 18 24 2 0 0 0 0 18 55 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 30 1 0 0 0 0 26 61 1 0 0 0 0 27 33 1 0 0 0 0 27 34 2 0 0 0 0 28 31 1 0 0 0 0 28 62 1 0 0 0 0 29 32 1 0 0 0 0 30 31 2 0 0 0 0 30 63 1 0 0 0 0 31 64 1 0 0 0 0 32 35 2 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 65 1 0 0 0 0 34 67 1 0 0 0 0 35 39 1 0 0 0 0 35 68 1 0 0 0 0 36 40 2 0 0 0 0 36 69 1 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 39 41 2 0 0 0 0 39 72 1 0 0 0 0 40 41 1 0 0 0 0 40 73 1 0 0 0 0 41 74 1 0 0 0 0 M END > 69125782 > 1.8 > 2 145 67 119 125 94 49 96 27 116 66 63 134 146 33 121 84 86 44 133 6 52 118 11 117 95 141 99 107 58 50 22 128 135 25 70 34 81 69 110 101 90 130 41 55 9 136 1 48 39 36 93 87 5 144 100 85 74 56 17 38 104 24 72 138 14 111 112 65 142 109 45 108 71 23 124 12 18 35 92 10 59 82 75 29 148 147 28 26 122 64 139 60 97 103 51 43 83 40 20 62 80 129 89 140 61 114 106 91 113 149 42 77 30 88 126 105 21 3 79 73 123 78 127 68 54 102 37 19 137 32 16 4 76 46 120 47 31 131 8 7 132 98 143 57 13 15 115 53 > 58 1 -0.36 10 0.14 11 -0.14 12 0.3 13 0.3 14 0.28 16 0.1 17 -0.15 18 -0.15 19 0.08 2 -0.65 20 0.66 21 0.54 22 0.09 23 -0.15 24 -0.15 26 -0.15 27 0.09 28 -0.15 29 0.4 3 -0.57 30 -0.15 31 -0.15 32 0.09 33 -0.15 34 0.16 35 -0.15 36 -0.15 37 -0.15 38 0.16 39 -0.15 4 -0.57 40 -0.15 41 -0.15 49 0.4 5 -0.57 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.5 67 0.15 68 0.15 69 0.15 7 -0.87 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 8 -0.62 9 0.43 > 15 > 14 1 1 acceptor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 7 donor 1 8 acceptor 3 2 3 20 anion 6 11 17 18 19 23 24 rings 6 16 22 26 28 30 31 rings 6 32 35 36 39 40 41 rings 6 8 27 33 34 37 38 rings > 41 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 041EC69600000002 > 146.6404 > 71.108 > 10439779 11 18266997536852231400 10842077 115 17980440694471126973 11204353 107 18410291406775191460 13636023 51 17460035076312259277 140371 6 17257646721157276604 15001296 14 18340485689754209107 15320467 1 18339918225732377781 15351339 4 18336825291244700086 16112460 7 18200886187059189320 20764821 26 18051979112972044535 463206 1 18122620557186837492 50677037 204 17765434640359814831 508180 173 18340219582861443490 5776283 40 18194131939529166772 > 799.47 13.47 8.34 2.16 8.14 4.64 -1.25 5.09 0.99 -4.33 -2.7 0.77 -0.63 0.1 > 1719.312 > 436.3 > 2 5 10 $$$$