59755708 -OEChem-04192408543D 50 49 0 1 0 0 0 0 0999 V2000 -2.5642 3.5533 0.4742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8070 -1.6505 -0.3914 O 0 5 0 0 0 0 0 0 0 0 0 0 3.6546 -2.2564 1.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0373 -2.4745 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2108 -2.4297 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3727 2.3854 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2726 -2.8848 0.1630 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 1.7040 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1402 2.1892 0.4231 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9026 2.3926 -0.2424 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9038 1.4849 -0.7120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4622 -2.0286 -0.5317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2411 1.7134 1.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6539 2.1959 0.1868 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5038 -2.8807 -0.6960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8605 -1.1376 0.5676 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3357 1.0993 -0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6067 -2.1354 -0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4857 3.1662 -1.4149 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7718 -0.0407 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7731 -1.9654 0.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1225 -3.1800 -1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 -1.4856 -1.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 -1.7229 1.0670 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3653 -3.4150 0.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 3.4215 -0.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0404 1.8798 -1.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3809 -2.2302 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1321 -3.8994 0.5554 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 0.6604 0.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1413 2.1810 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3869 1.7268 1.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 1.3636 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2462 2.8489 0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9030 2.1288 -1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3524 0.5831 -1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3067 -1.0412 -0.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6165 -2.7367 -1.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1333 1.2746 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 2.6423 -0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4977 -3.5784 -1.5319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3520 -1.6483 1.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9305 -0.7195 0.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0829 1.8346 -0.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4218 -2.3060 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 4.2095 -1.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1818 2.7213 -2.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5792 3.1563 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8419 -0.1913 0.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1223 3.9715 1.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 50 1 0 0 0 0 2 21 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 22 1 0 0 0 0 4 23 1 0 0 0 0 5 12 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 10 19 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 17 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 21 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 2 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 M CHG 1 2 -1 M END > 59755708 > 1.4 > 1 54 65 12 26 39 7 67 102 63 46 77 19 88 22 24 93 37 75 62 59 29 2 99 40 71 100 97 23 90 101 9 91 5 87 89 48 53 64 57 31 6 52 85 16 49 21 56 76 86 36 55 66 10 34 61 44 20 18 45 14 35 47 42 50 95 41 32 33 38 98 28 74 8 80 72 13 43 30 84 4 82 73 70 96 83 27 15 79 94 3 69 68 58 60 81 51 78 11 92 17 25 > 23 1 -0.68 11 0.14 12 -0.11 13 -0.29 14 -0.29 15 -0.29 16 0.28 17 -0.29 18 -0.29 2 -0.9 20 -0.29 21 0.91 3 -0.9 39 0.15 40 0.15 41 0.15 44 0.15 45 0.15 49 0.15 50 0.4 7 0.14 8 0.14 9 0.42 > 13 > 8 1 1 acceptor 1 1 donor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 21 anion 4 6 8 10 13 hydrophobe 5 4 5 7 12 15 hydrophobe > 21 > 0 > 1 > 3 > 0 > 0 > 1 > 1 > 038FCCBC00000001 > 11.4206 > 40.651 > 10759866 29 18262236732892334580 1100329 8 18339640044768580107 11186622 123 18339363084155834814 12422481 6 18195778930537411426 14117953 113 17329705419138748492 14251740 79 18127148569656374612 14251757 5 17038115472550825396 14251764 38 18408608037076315232 14363568 33 17255414132853353123 14617045 38 18267593592471715585 20642791 178 18195535787559059728 23559900 14 18339349773783672329 3052486 1 18264192635487924002 338550 245 18336262435912304492 5047190 48 16469231510266337208 6433294 58 18413109472092747100 6437827 68 18412831308841789980 > 414.56 9.93 5.41 1.04 2.22 0.08 -0.04 -1.14 1.69 2.19 0.2 0.61 -0.14 -1.55 > 778.223 > 256 > 2 5 10 $$$$