5283204 -OEChem-04182401403D 55 55 0 1 0 0 0 0 0999 V2000 0.6765 2.5335 1.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0505 2.0900 -1.4555 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6874 1.3606 0.6007 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 2.6512 1.0354 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0628 1.3128 1.0726 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1565 3.2593 -0.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0968 0.4649 2.3084 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6482 3.3916 -0.4382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8683 -0.8150 2.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4318 2.4235 -0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9241 1.0791 -1.3695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3145 -1.9838 1.8029 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -0.0818 -0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0883 -1.4543 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 -2.1587 1.5091 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8305 -2.5816 -0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 -3.1800 0.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3353 -3.9478 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9196 -2.8971 -0.7595 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3674 -1.5233 -1.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8563 -1.2724 -0.8992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3593 0.0991 -1.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6798 1.2302 -0.6165 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 2.9996 1.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 0.7545 0.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6952 2.7556 -1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 4.2782 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9293 0.2736 2.6423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5520 1.0266 3.1348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1034 4.3349 -0.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -0.7816 2.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4962 2.6159 -1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 0.9666 -1.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1108 0.9878 -2.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9561 -2.8611 1.7605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4955 0.0342 0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6991 -0.0350 -0.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -1.5696 -2.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0154 -1.5177 -0.8610 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6206 -2.5499 2.4192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6553 -1.2171 1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9057 -2.5076 -0.5584 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6949 -2.4854 0.7255 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0923 -4.2084 0.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 -4.0884 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2679 -4.0665 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8770 -4.7390 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0666 -3.7032 -1.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7498 -0.7421 -0.7162 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1850 -1.4287 -2.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 -2.0410 -1.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0530 -1.3916 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4369 0.1901 -1.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2015 0.2151 -2.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6047 2.8158 -0.9688 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 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 12 2 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 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 > 5283204 > 1.6 > 4 46 22 69 80 6 40 36 68 64 62 12 79 66 25 34 47 31 92 83 76 42 55 10 37 3 65 19 97 27 48 93 71 43 56 75 5 18 72 82 60 32 41 35 24 81 45 28 21 61 84 98 100 16 58 7 11 33 89 86 17 88 94 26 78 57 53 90 95 1 91 54 29 51 15 77 73 70 99 50 20 39 49 52 85 67 87 9 30 8 38 74 14 63 23 96 44 59 13 2 > 27 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.65 20 0.14 22 0.06 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe > 23 > 0 > 2 > 3 > 0 > 0 > 1 > 1 > 00509D8400000004 > 13.3968 > 35.58 > 10838868 49 17541895053104251112 12054548 360 18341324570013703407 12467345 10 18122060901446666428 13383661 66 17556893474038887334 14251757 17 18130217272001397488 14251757 5 18341331081405566311 17977149 70 17980755257775145855 19930381 70 17906169908116538591 20429585 67 18334872618791435857 20600515 1 17406233695963869275 21304303 94 18194382434648178485 22907989 373 17753079307839113716 238 59 18046359543470921656 463206 1 18268149760455946904 574716 61 17976261231418810109 > 455.72 7.62 5.32 2.01 2.62 1.17 -1.02 0.14 5.09 -3.57 0.55 0.27 0.2 -0.41 > 870.608 > 278.5 > 2 5 10 $$$$