6438881 -OEChem-04262406353D 56 55 0 1 0 0 0 0 0999 V2000 2.4593 -3.1260 1.1289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5995 1.3602 1.7749 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9493 -3.9426 2.2159 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1202 2.4924 0.5171 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 2.0205 0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9195 2.7527 0.2721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1612 0.9551 -1.0543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0519 3.8218 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0671 0.9290 -2.2340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3214 2.1860 -1.7669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4558 0.2227 -1.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7455 4.5739 1.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 -2.6161 -1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3334 -2.8853 0.2885 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2634 -0.3311 -2.0878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6117 -1.3477 -1.2854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8526 2.1535 -0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 -0.8944 -0.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9135 -1.5509 0.4325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4557 -1.7815 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0049 -2.6350 -0.0883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8796 -1.7030 0.7093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6692 -2.7075 0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9910 2.0532 0.6751 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0197 2.7516 -0.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5651 1.5609 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5906 3.2146 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 2.0270 0.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3394 0.2637 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8962 1.4377 -2.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8367 4.5356 1.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 3.3588 2.3038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0199 0.8442 -1.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 1.0479 -3.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4444 2.3411 -2.4081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 3.0532 -1.9205 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1570 0.6355 -1.9777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 3.8981 1.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8698 5.3521 2.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4207 5.0542 0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4606 -3.4424 -1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 -2.6036 -1.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7785 -3.8302 0.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 -0.4010 -2.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5271 -1.2776 -0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3094 3.0767 -0.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1617 1.3175 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7450 -1.3653 -0.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5860 -2.0276 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 -0.7971 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9634 -0.9704 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5010 -3.4507 -0.6130 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3590 -0.8387 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1816 -3.5648 -0.4198 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3276 1.2640 2.4252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9014 -3.2230 2.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 55 1 0 0 0 0 3 56 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 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > 6438881 > 1.4 > 1 123 136 71 18 17 48 143 11 72 128 135 33 119 96 85 39 103 80 129 32 3 100 92 21 82 106 142 79 144 7 8 131 107 65 40 99 113 137 53 86 108 68 13 134 112 54 127 104 132 111 6 120 77 24 76 59 115 25 62 43 74 75 89 78 14 64 70 124 56 19 83 126 138 34 102 116 125 88 42 10 122 66 98 47 9 44 117 60 140 141 121 58 45 130 105 114 67 93 26 145 37 5 38 28 61 12 50 15 133 69 36 94 41 16 49 101 110 87 55 97 81 23 52 95 84 57 29 139 109 31 2 63 46 73 30 20 22 91 27 35 51 90 4 118 > 29 1 -0.28 11 -0.29 13 0.14 14 0.42 15 -0.29 16 -0.29 17 0.06 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.15 23 -0.15 24 0.66 3 -0.4 37 0.15 4 -0.57 44 0.15 45 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 56 0.4 7 0.14 9 0.14 > 15 > 6 1 12 hydrophobe 1 2 acceptor 1 4 acceptor 3 2 4 24 anion 4 9 10 15 17 hydrophobe 5 5 6 7 8 11 hydrophobe > 24 > 1 > 0 > 4 > 0 > 0 > 1 > 1 > 00623FE100000001 > 14.128 > 30.503 > 10838868 49 17762572512729462840 12100795 323 16686257496518291445 13402501 40 17981324804893201305 13947920 24 17616565151105223756 14123250 116 18265919989602882589 14251764 3 17843964981930051468 14725015 67 17688300605478891539 17093844 170 18339366378274645948 20764821 26 18339375169840618029 3493558 16 18265029398011498178 5895379 119 18124882252668651790 84936 182 18187653517548565558 > 470.43 7.94 6.16 1.97 4.81 2.32 0.17 0.72 2.35 -0.57 -3.8 -1.7 0.08 -0.97 > 891.195 > 288.4 > 2 5 10 $$$$