5283201 -OEChem-05072415443D 55 55 0 1 0 0 0 0 0999 V2000 -3.2366 2.7574 0.5807 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 -1.0240 3.4834 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9891 0.8407 2.1857 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3509 2.8636 -0.5413 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9818 1.5563 -0.1591 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9442 3.1627 -0.1882 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 0.5334 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0497 2.5724 -1.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4965 2.9236 -0.8495 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 -0.5675 1.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 2.3013 -1.8449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3295 -1.7039 0.5565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9168 2.6210 -1.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8847 -2.0189 -0.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0308 -3.2525 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7499 -3.2592 -1.2836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0095 -2.0351 -1.7373 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2569 -2.0476 0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0901 -0.8416 0.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -2.3565 -2.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4223 -2.3624 -1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9863 -0.5181 2.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5857 -0.1451 2.5994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 3.3768 -1.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7542 1.1581 -0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6876 2.8307 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8250 4.2535 -0.1764 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4028 0.1298 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6673 0.9988 1.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1871 2.9480 -2.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0607 1.4837 -1.2420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6191 4.0135 -0.8443 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 2.5692 0.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3967 -0.4187 2.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3410 1.2145 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 2.6796 -2.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9465 -2.4389 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5993 2.1664 -2.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1678 2.2331 -0.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0908 3.7018 -1.4829 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7888 -2.2313 -1.4283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4263 -1.1708 -1.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4866 -4.1922 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 -4.2145 -1.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0472 -1.2408 -0.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4870 -1.6342 -2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2148 -1.9027 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 -2.9288 0.8034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7753 0.0372 0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1456 -1.0151 0.4485 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6197 -2.6154 -3.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -2.6197 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 -1.3759 2.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 0.3208 2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1397 -0.7737 3.7423 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 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 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 9 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 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 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 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 20 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 21 1 0 0 0 0 18 47 1 0 0 0 0 18 48 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 21 2 0 0 0 0 20 51 1 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 22 54 1 0 0 0 0 M END > 5283201 > 1.4 > 2 73 113 29 43 111 21 122 4 114 1 109 52 119 125 98 53 3 123 77 34 12 72 57 93 99 44 116 41 100 91 20 118 81 40 104 103 121 48 90 45 9 97 74 69 63 16 46 39 7 96 24 28 107 110 26 88 89 47 105 61 10 112 51 64 49 58 18 14 23 71 87 120 86 95 124 83 8 31 70 102 108 38 76 25 37 17 65 59 19 30 117 32 85 11 78 36 5 50 84 92 66 42 62 13 101 68 106 80 82 27 15 55 60 94 54 33 67 115 75 35 79 6 56 22 > 27 1 -0.3 10 -0.29 12 -0.29 14 0.28 15 -0.29 16 -0.29 17 0.28 18 0.14 2 -0.65 20 -0.29 21 -0.29 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 55 0.5 6 0.09 7 0.23 > 14.6 > 7 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 18 19 21 22 hydrophobe 4 6 8 9 11 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 00509D8100000002 > 16.9321 > 35.58 > 12100795 323 18271226245313254896 13615921 28 17821726182294844306 13947920 24 17838360492349411630 14251751 93 18267595774125432316 17093844 170 17545883724480429868 17921350 177 17825099307917341604 17977149 70 18056212490553525988 19930381 70 13803114962348023222 238 59 17057210304168852667 3187 122 18340189895784301579 35225 105 17253933829230174882 3524813 1 17697035842798220359 445580 8 18194683906528018473 57091435 65 18121777493845364014 58250162 1 17695058190709732246 > 455.72 6.04 5.28 2.7 0.02 1.71 2.19 0.79 -0.23 -0.86 -2.87 2.24 -1.23 -1.92 > 872.426 > 277.5 > 2 5 10 $$$$