25320773 -OEChem-03282408483D 54 54 0 1 0 0 0 0 0999 V2000 -4.1572 -1.8413 -1.2173 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2875 0.6359 1.6837 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0747 0.0950 1.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2428 -2.1815 -0.1673 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4767 -0.7557 -0.5745 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0354 -2.9128 -0.6163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 0.1420 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 -2.6345 0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4520 -3.3572 -0.2221 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 0.5975 1.5338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6447 -3.0918 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0713 1.7397 1.6779 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -3.8272 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8172 2.7061 0.5583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5276 3.4491 0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3458 3.0249 0.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 1.7548 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 1.7696 -1.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1693 0.3007 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3027 2.0352 -1.8991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 2.0416 -2.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4019 0.0355 -0.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2456 0.2744 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6505 -2.5443 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7263 -0.2316 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7911 -2.6504 -1.6536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2489 -3.9883 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6766 0.9902 -0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2977 -0.3802 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0278 -2.9388 1.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6148 -1.5538 0.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6898 -3.0272 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2560 -4.4353 -0.2688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9058 -0.0394 2.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -2.0185 0.7234 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3970 -3.3960 1.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 1.9962 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7040 -4.9095 0.2410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1627 -3.5244 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7096 -3.6183 0.9141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6210 3.4540 0.5699 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 2.2511 -0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5599 4.3725 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 3.6231 0.4812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5359 1.1159 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0724 1.1497 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 2.1111 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5732 2.3917 -1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -0.3309 -0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -0.0131 -2.3264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 2.2507 -2.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8469 2.2435 -3.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6985 -1.0136 -0.5573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2363 0.6451 -0.8039 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 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 CHG 1 2 -1 M END > 25320773 > 1.6 > 1 49 58 42 51 3 90 25 53 34 83 30 98 99 65 107 95 106 56 71 52 73 23 101 17 62 20 29 94 41 60 103 89 55 54 70 86 27 2 35 24 57 22 13 43 50 87 102 45 7 48 5 68 8 26 78 33 69 85 63 79 31 64 61 100 105 66 59 75 21 16 97 15 37 80 72 93 6 9 84 74 82 46 11 32 92 67 18 47 40 104 96 76 44 19 39 81 88 10 77 38 36 12 4 91 28 14 > 26 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 -0.9 20 -0.29 21 -0.29 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 34 0.15 37 0.15 4 -0.05 43 0.15 44 0.15 5 -0.05 51 0.15 52 0.15 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 > 01825D4500000001 > 16.7376 > 35.577 > 10708813 3 18338245846876248767 11118852 30 18408326558004980376 11513181 2 17988076686519061983 12422481 6 18192694662951527602 12788726 201 18267315402902614444 13642711 20 16557880395865473946 13947920 75 18263659484328500740 14081887 123 18272651212209182001 16120349 306 18411989030983817105 17977149 70 18051995627417119598 20765182 5 18340482386897919752 21315764 21 17534604195816255159 21315764 371 18344146994887303424 338550 245 18263936449061860662 445580 8 18335149673893474841 602551 16 18343588438759310824 6287921 2 18195812855788230002 7064713 232 18412546474836838808 9543594 6 18194971742620677222 > 455.72 9.11 5.36 1.77 3.16 2.96 0.19 0.35 -2.75 -0.61 0.2 0.82 -1.11 -2.22 > 872.727 > 277.3 > 2 5 10 $$$$