10498218 -OEChem-04192404323D 56 55 0 1 0 0 0 0 0999 V2000 -3.7334 2.3072 -0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4978 3.0636 0.8936 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6057 -2.0968 -3.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1275 -2.5589 -1.5308 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4950 -2.1803 1.7136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 -2.4489 1.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9753 -2.1226 0.2585 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 -2.4910 3.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4425 -1.8284 0.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 0.2005 -1.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6690 1.3538 -0.3719 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9414 -0.7927 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9851 -2.7283 3.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 -0.2999 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5999 0.9757 -1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4396 2.0447 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -0.5978 -2.5701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2282 1.2334 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4275 2.7421 1.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2732 2.2352 -0.2611 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7265 1.9877 1.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 2.0369 1.6570 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 1.8100 1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2357 -1.8452 -2.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0477 -2.9620 2.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7310 -1.2304 2.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2493 -3.4011 1.3555 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5607 -1.6678 1.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7899 -3.0953 -0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3469 -1.4036 -0.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0469 -3.2824 3.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2360 -1.5447 3.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1312 -2.5009 0.6466 H 2 0 0 0 0 0 0 0 0 0 0 0 -3.6874 0.5841 -2.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 -0.2926 -1.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5076 0.9619 0.6378 H 2 0 0 0 0 0 0 0 0 0 0 0 -5.0177 -0.6452 -0.5711 H 2 0 0 0 0 0 0 0 0 0 0 0 2.5532 -1.9329 2.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 -2.7480 4.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -3.6842 2.9860 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3795 -1.1512 -0.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9787 -0.2117 -0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3954 0.8749 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9865 1.8247 -1.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 2.4374 -1.9117 H 2 0 0 0 0 0 0 0 0 0 0 0 2.8470 -0.7359 -3.3431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 0.2396 -2.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1775 0.7328 0.2500 H 2 0 0 0 0 0 0 0 0 0 0 0 2.2398 3.1262 0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5899 3.6499 1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 2.7618 -0.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3030 2.0486 1.9819 H 2 0 0 0 0 0 0 0 0 0 0 0 1.3737 1.6850 2.6793 H 2 0 0 0 0 0 0 0 0 0 0 0 -0.7003 1.2867 1.6673 H 2 0 0 0 0 0 0 0 0 0 0 0 -3.1435 3.8549 0.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0584 -2.9096 -3.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 55 1 0 0 0 0 3 24 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 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 12 2 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 16 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 2 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 21 2 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 M ISO 8 33 3 36 3 37 3 45 3 48 3 52 3 53 3 54 3 M END > 10498218 > 1.4 > 1 92 70 77 15 24 104 13 141 110 7 76 39 78 124 32 63 38 125 105 59 128 48 9 127 26 99 40 8 114 71 145 29 11 156 35 111 122 90 86 79 118 144 83 143 18 103 45 82 113 6 21 107 95 158 80 130 67 41 93 119 69 91 31 19 150 27 23 117 120 28 140 134 53 96 147 138 47 136 14 42 62 148 109 97 106 115 151 160 152 61 72 66 49 65 2 34 54 108 116 149 75 121 46 20 43 60 17 129 88 87 135 57 146 37 94 74 126 157 100 153 81 89 25 64 16 133 55 58 30 142 154 51 155 22 102 52 131 137 44 10 159 73 4 98 50 112 36 3 68 101 132 85 56 12 33 139 84 123 5 > 29 1 -0.28 10 0.14 11 0.42 12 -0.29 15 0.14 16 -0.29 17 0.06 18 -0.29 19 0.28 2 -0.4 20 -0.15 21 -0.29 22 -0.29 23 -0.15 24 0.66 3 -0.65 33 0.15 37 0.15 4 -0.57 45 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.4 56 0.5 7 0.14 9 -0.29 > 15 > 6 1 13 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 14 15 17 18 hydrophobe 5 5 6 7 8 9 hydrophobe > 24 > 0 > 1 > 4 > 0 > 8 > 1 > 1 > 00A030AA00000001 > 14.3129 > 30.505 > 12156800 1 16479881161091541126 13402501 40 18199754798215336309 13615921 28 18047442583814961686 14251757 17 18129958783932404353 14251757 5 17244712504623439968 18336668 15 17245249826596988842 20397935 3 17173223375150405294 20600515 1 17116037337118566872 35225 105 17681519813916706638 59755656 215 18342166822175271413 > 470.43 6.84 4.43 3.47 0.08 1.52 -1.99 -3.48 -0.24 1.33 3.54 -2.35 3.21 0.27 > 889.294 > 289 > 2 5 10 $$$$