51692891 -OEChem-05072403383D 55 54 0 1 0 0 0 0 0999 V2000 4.2372 -3.0381 0.0493 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 1.6381 2.2473 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5110 1.6403 2.2925 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5711 1.1634 0.4152 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8690 -0.4287 2.0058 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1005 -2.9713 -0.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8699 -2.5703 -1.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -2.5250 -0.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3162 -3.0014 -1.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5418 -2.8711 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9268 -2.4829 -0.0909 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9983 -2.4746 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 -0.9837 -0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5749 1.2655 1.0589 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2201 2.0000 1.1056 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2345 -0.9889 -0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4928 -0.2348 0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2996 1.8305 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8551 2.3124 -1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8708 -0.0958 0.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6919 3.5610 -1.8862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0647 4.6291 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5366 4.6266 -1.5354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0750 -4.0583 -0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1941 -2.5119 0.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8331 -1.4839 -1.8142 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5432 -3.0217 -2.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 -2.9859 -1.8218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5228 -1.4408 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -2.6893 -2.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 -4.0985 -1.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2160 -2.4122 1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5156 -3.9552 0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 -2.8635 0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3572 -3.0455 -0.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6094 -2.7883 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6020 -0.4983 -0.8356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 1.6685 0.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4419 3.0687 1.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6647 -0.6780 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2957 -0.8228 -0.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9431 -0.7410 1.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 2.3042 0.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0375 0.7697 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5981 -2.7336 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4255 1.6026 -2.0165 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 1.1876 2.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2951 2.1826 2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 3.8223 -2.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 4.5325 -0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3757 5.6006 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3444 1.7514 1.1670 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0240 3.6822 -1.2729 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0617 5.4319 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6658 4.7866 -2.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 45 1 0 0 0 0 2 14 1 0 0 0 0 2 47 1 0 0 0 0 3 15 1 0 0 0 0 3 48 1 0 0 0 0 4 20 1 0 0 0 0 4 52 1 0 0 0 0 5 20 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 22 23 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 51692891 > 1.4 > 1 93 59 17 83 101 16 54 63 96 72 18 49 35 6 40 38 51 42 77 7 25 103 100 98 69 92 4 11 5 105 2 23 113 33 57 48 60 79 102 44 52 97 45 76 58 89 27 15 91 116 66 64 71 46 21 94 13 81 87 95 20 106 50 10 99 115 114 22 112 43 74 65 24 19 30 84 75 3 86 37 73 12 55 53 26 82 80 41 34 14 61 8 88 68 109 70 104 111 90 9 67 62 28 110 85 47 31 108 56 39 36 32 29 107 78 > 24 1 -0.68 11 0.42 13 -0.29 14 0.42 15 0.28 16 0.06 17 -0.29 18 0.14 19 -0.29 2 -0.68 20 0.66 21 -0.29 22 0.14 3 -0.68 37 0.15 4 -0.65 42 0.15 45 0.4 46 0.15 47 0.4 48 0.4 49 0.15 5 -0.57 52 0.5 > 14 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 20 anion > 23 > 3 > 0 > 2 > 0 > 0 > 1 > 1 > 0314C55B00000001 > 18.3965 > 50.815 > 10688039 33 18263370191783694014 12422481 6 18198037297377632914 13402501 40 17979353062853831477 14123250 116 16028727599914035166 20739085 24 18120076541257929072 4409770 3 17904476303543335606 > 443.98 7.14 6.79 1.96 9.31 2.34 -0.53 -0.52 -2.67 -4.89 4.38 -1.06 1.02 -1.41 > 838.426 > 273.1 > 2 5 10 $$$$