56847417 -OEChem-05122406363D 54 54 0 1 0 0 0 0 0999 V2000 -1.2185 3.3298 0.0327 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7703 -3.2451 0.5739 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6480 2.3965 2.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9875 0.1557 2.1608 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0445 3.1124 -1.3734 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6616 2.0696 -0.4873 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3672 3.0023 -1.8083 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1466 1.8682 -0.4514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5532 2.1125 -3.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 1.0311 0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7108 -0.3072 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3287 -1.1410 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7585 -2.5084 -0.1176 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5516 -2.4880 0.7864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2608 -2.5322 0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7187 0.5704 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2866 0.2982 -0.2404 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8988 1.6461 1.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1385 -0.7321 -0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1642 -2.6093 -0.9596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5983 -2.6286 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 -2.0368 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4535 -2.6536 -1.3284 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4357 1.2897 2.0632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 3.6664 -2.0582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 1.1816 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7418 4.0056 -2.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9944 2.6222 -0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6599 2.8374 -0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4676 1.4334 -1.4057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0270 2.4806 -3.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 2.0762 -3.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2225 1.0901 -2.8039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9363 1.5529 1.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -0.8122 1.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2365 -1.3019 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5936 -0.6382 -1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5495 -3.0873 -1.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7553 -2.4157 1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 -3.3247 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7719 0.8793 1.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6652 -0.3618 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4725 -2.5211 1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2265 0.0285 -0.2822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3651 1.2289 -0.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9824 2.5847 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2978 1.8139 2.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0584 -0.3907 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5810 -2.6355 -1.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 -2.1049 0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8374 -3.6618 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5029 -2.7114 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6789 -2.7480 -2.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3030 2.1699 2.1157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 2 40 1 0 0 0 0 3 24 1 0 0 0 0 3 54 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 2 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 39 1 0 0 0 0 15 20 1 0 0 0 0 15 43 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 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 24 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > 56847417 > 1.6 > 1 21 103 91 93 49 53 50 9 24 76 38 20 44 89 59 73 80 64 8 102 12 48 11 66 2 5 4 56 40 61 84 79 63 88 68 78 16 69 99 60 54 7 100 95 97 101 14 92 47 46 17 31 33 87 98 28 30 55 72 25 81 85 15 45 22 57 26 77 86 70 67 18 58 52 37 42 51 39 41 27 71 90 83 36 94 62 35 74 32 13 3 65 6 10 75 29 19 82 34 96 23 43 > 34 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.42 14 -0.29 15 -0.15 17 0.14 18 0.06 19 -0.29 2 -0.68 20 -0.15 21 0.28 22 -0.29 23 -0.29 24 0.66 25 0.1 26 0.1 3 -0.65 34 0.15 35 0.15 39 0.15 4 -0.57 40 0.4 43 0.15 48 0.15 49 0.15 5 -0.05 52 0.15 53 0.15 54 0.5 6 -0.05 7 0.09 8 0.23 > 13.6 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 9 hydrophobe 3 3 4 24 anion 4 16 17 18 19 hydrophobe > 24 > 0 > 3 > 4 > 0 > 0 > 1 > 1 > 03636C3900000001 > 24.5678 > 40.657 > 11595378 159 17749388105417780794 12100795 323 17983278611269930128 13122387 1 16463610141019818821 13402501 40 18343019960723790402 14251745 187 18412821378365860978 14251757 17 18055351340851788898 15322687 12 17617934734296874873 17093844 170 18409443653033745916 17977149 70 18263930947351153148 19930381 70 17399534797113368119 21585483 110 17692822493467905953 238 59 17765677309953383733 35225 105 17468420050985911916 3524813 1 18195530294189814895 508706 21 18339349778004357598 57091435 65 17326615202822140873 58250162 1 17114951547974611404 6287921 2 18054509376784592419 > 470.43 7.18 5.06 2.23 0.8 0.32 0.06 2.47 -0.64 -2.09 1.39 1.42 -1.97 1.94 > 912.079 > 283.1 > 2 5 10 $$$$