57685064 -OEChem-05082411053D 58 57 0 1 0 0 0 0 0999 V2000 -4.3513 1.1643 -0.1302 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9606 -1.3421 0.3719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0260 -2.7745 0.4827 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 -2.7058 -1.3775 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5948 -0.0375 -0.8688 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2817 -0.8424 -0.9244 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7624 -0.7988 -0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0866 -0.1640 -0.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1469 -0.0262 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9526 0.2786 0.3729 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7893 0.2351 1.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 0.2819 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1214 1.4372 2.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 1.0732 -1.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6680 -2.0152 0.1217 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4343 0.6003 0.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3021 -2.1716 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7544 -1.6761 1.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5049 -0.5634 1.1289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7188 2.0449 0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 1.3810 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2095 1.9460 0.8190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0447 2.5928 0.9857 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3849 2.4787 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2362 2.1694 -1.4789 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2001 -2.5656 -0.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8634 0.2671 -1.8883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4372 -1.7146 -1.5711 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5953 -0.8710 0.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7897 -1.8226 -0.6120 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3487 -0.0682 -1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3020 0.3266 -2.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 0.9085 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8748 0.7330 0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2408 -1.9884 0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2630 -0.6768 2.1709 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7937 0.1282 2.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8186 -0.0595 0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1030 1.3173 3.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0900 1.5505 2.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6629 2.3598 2.2886 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 1.4224 -2.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9398 -2.9607 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5900 -1.2838 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6986 0.4455 -0.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3956 0.6505 -0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0085 -1.2301 1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3607 -2.9479 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9502 -2.4276 1.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2616 -0.4926 1.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7186 0.9530 0.6084 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 2.4131 1.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1057 2.4392 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3487 1.0197 0.1501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0504 3.5711 1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1106 3.0743 -1.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0760 2.5235 -2.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3076 -3.0346 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 33 1 0 0 0 0 2 6 1 0 0 0 0 2 35 1 0 0 0 0 3 26 1 0 0 0 0 3 58 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 2 0 0 0 0 8 31 1 0 0 0 0 9 12 2 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 21 2 0 0 0 0 14 42 1 0 0 0 0 15 17 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 19 1 0 0 0 0 16 22 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 26 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 19 2 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 25 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 0 0 0 0 22 53 1 0 0 0 0 23 55 1 0 0 0 0 24 25 2 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > 57685064 > 1.6 > 1 15 11 17 63 78 21 99 77 114 107 44 67 90 110 109 23 35 89 112 58 84 43 104 73 52 105 22 31 25 9 19 79 26 66 81 87 34 74 54 53 24 5 51 47 108 20 62 39 30 103 68 60 13 100 55 64 10 111 45 71 95 83 16 96 48 38 65 61 4 36 86 92 27 70 72 98 88 37 8 14 75 42 46 93 2 6 102 29 59 41 97 33 28 85 32 69 57 12 91 82 101 113 40 76 106 49 7 18 56 3 94 50 80 > 40 1 -0.68 10 -0.29 11 0.14 12 -0.15 14 -0.15 15 0.14 16 0.28 17 0.06 18 -0.29 19 -0.29 2 -0.68 20 0.28 21 -0.15 22 -0.29 23 -0.29 24 -0.29 25 -0.15 26 0.66 3 -0.65 31 0.15 32 0.15 33 0.4 34 0.15 35 0.4 38 0.15 4 -0.57 42 0.15 49 0.15 5 0.28 50 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.5 6 0.42 7 0.14 8 -0.29 9 -0.29 > 14 > 8 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 26 anion > 26 > 1 > 1 > 6 > 0 > 0 > 1 > 1 > 0370344800000001 > 27.0021 > 40.659 > 10316853 100 18113616803081371850 12717326 120 15864934160774202289 12778500 126 17846497037213564208 13402501 40 18187072954608898758 13533116 47 18410572894277568637 14344974 204 16300093409896724707 14910700 183 18334290942486334978 15119646 104 18342459231463653249 15721738 202 18411413990945579016 19301679 30 18040714744979020053 20554085 129 15410895167009785231 21150785 3 7997977872877022957 21585482 310 16877948243452985065 21781051 124 14851896858838045161 21792934 111 18113898235493460453 27425 322 15050864534977911858 394071 54 18411700959048518423 4093350 32 17918278649485322646 5104073 3 18339091466809771155 > 511.59 23.53 3.18 1.71 32.85 0.77 0.52 -3.86 13.49 -6.47 0.1 2.07 -0.58 -1.43 > 982.212 > 308.4 > 2 5 10 $$$$