70698744 -OEChem-04262411033D 54 53 0 1 0 0 0 0 0999 V2000 2.5924 -2.4672 -0.6486 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0802 3.8912 0.3595 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 1.1559 -3.3684 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 1.4344 -3.9768 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0754 -0.7397 -2.2983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3309 -1.9799 -1.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7095 -1.9018 0.6569 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4009 -0.3693 -2.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 2.5736 0.8091 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3759 2.6683 1.8431 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8054 -2.6523 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7883 -2.3309 -1.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0207 -0.4418 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0955 -2.1705 1.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7074 2.9167 1.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5353 -2.4115 -0.2188 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 1.9799 1.3950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 -2.1802 2.8611 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 0.5392 0.9056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5267 1.9415 0.7742 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9487 -1.1384 1.8730 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4071 0.6979 1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6228 0.8245 -3.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6196 0.1605 1.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6128 0.1179 -1.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 -0.9027 -3.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8111 -2.8366 -1.8769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8716 -1.8287 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 -2.0416 1.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4532 1.9865 -0.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9485 -1.2180 -2.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 -0.1346 -1.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1859 3.5122 2.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.7848 2.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5690 -3.7240 1.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7633 -2.5657 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2794 -2.5577 -2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9668 -0.1933 0.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2393 -3.1118 1.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0268 -1.9740 1.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0072 3.9511 1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 -2.7041 -0.3470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6454 2.6882 1.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3131 -1.1417 2.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0274 -2.2585 3.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7143 -2.7978 3.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2677 0.2479 1.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 2.2106 0.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8855 -1.4672 2.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 0.0222 0.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2903 0.8506 2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3460 -3.4019 -0.5423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3024 4.2444 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 1.9367 -3.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 52 1 0 0 0 0 2 9 1 0 0 0 0 2 53 1 0 0 0 0 3 23 1 0 0 0 0 3 54 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 12 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 13 1 0 0 0 0 7 29 1 0 0 0 0 8 23 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 17 1 0 0 0 0 9 30 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 18 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 2 0 0 0 0 12 37 1 0 0 0 0 13 19 2 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 21 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 17 22 2 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 24 51 1 0 0 0 0 M END > 70698744 > 1.6 > 1 114 41 64 85 126 33 119 127 69 139 42 122 26 74 34 60 92 77 39 97 44 65 128 31 120 7 138 13 61 52 29 37 137 87 82 101 62 15 98 100 125 104 18 32 103 95 73 113 14 4 108 11 47 107 25 70 88 54 133 66 116 59 49 40 71 83 105 78 38 131 91 99 28 21 56 112 30 89 24 45 90 23 124 96 140 111 57 2 129 94 3 134 63 43 10 19 58 81 36 117 123 12 115 118 55 72 22 27 132 106 79 46 76 135 68 17 67 110 141 20 16 35 9 102 93 51 80 121 5 136 86 6 48 75 109 53 130 8 84 50 > 34 1 -0.68 10 0.14 12 -0.29 13 -0.29 14 0.28 15 -0.29 16 -0.29 17 -0.29 19 -0.15 2 -0.68 20 -0.15 21 -0.29 22 -0.15 23 0.66 24 -0.15 3 -0.65 37 0.15 38 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.4 53 0.4 54 0.5 6 0.14 7 0.42 8 0.06 9 0.42 > 13 > 9 1 1 acceptor 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 23 anion 4 5 6 8 12 hydrophobe > 24 > 0 > 2 > 5 > 0 > 0 > 1 > 1 > 0436C6F800000001 > 21.7184 > 45.729 > 12633257 1 18272940384115362731 13165054 49 16963178885162931080 13947920 24 10667244651021910498 15403338 16 17839726399149869287 19315092 285 17692210399707580927 19777482 4 17198779173490603725 20397935 3 17909588027462954828 25222932 49 17264126650482592039 35225 105 17756984506610330195 484985 159 17834363775824603458 6823239 73 17343543043673319385 > 470.43 6.81 4.39 3.92 0.27 2.59 4.65 -5.15 -6.31 -0.58 -1.44 -1.06 -0.74 -1.91 > 901.304 > 285.6 > 2 5 10 $$$$