440514 -OEChem-10181908493D 57 56 0 1 0 0 0 0 0999 V2000 -3.6557 1.7993 -0.3460 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5760 1.9999 1.3877 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9211 -4.0650 0.2096 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5200 -1.1414 -0.2703 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6355 0.5752 0.9281 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 2.7983 -0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5567 2.1664 -0.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0481 1.9624 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2798 3.0034 -0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6529 -0.4137 -0.4504 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0050 0.0518 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4821 0.4422 0.0503 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9538 0.6137 0.3642 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8470 3.2410 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1675 -0.7797 -0.4318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9768 -1.8992 0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0640 -0.5423 -0.3069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -2.6974 -0.1700 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1901 -0.0449 -0.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4751 -2.2065 0.4266 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4943 -0.3611 0.1522 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1451 -0.4477 0.1949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4291 -1.8034 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0950 -0.9151 -0.3847 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 -1.3362 0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9500 3.7937 -0.5684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5738 2.9376 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7723 2.0385 -1.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3705 1.1663 -0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2956 1.8645 -1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8799 2.5071 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4754 2.4796 -1.2194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4207 3.9705 -1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4899 -1.4637 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7022 -0.3679 -1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1706 1.1061 -0.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9842 -0.0062 1.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4479 0.4220 1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7917 0.5973 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9257 3.8331 0.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6004 3.7844 1.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2274 -0.6754 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0087 -1.8354 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9601 -1.8278 1.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8960 -2.4495 0.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2300 -0.5212 -1.3813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7342 -2.6738 -1.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 -0.0545 -1.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4078 -2.1989 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2094 -0.4338 1.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7817 1.8210 -1.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2848 2.1994 2.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 -1.8158 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1269 -0.9184 -1.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1731 -4.5628 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1587 -1.3315 1.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3765 -0.8623 0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 51 1 0 0 0 0 2 14 1 0 0 0 0 2 52 1 0 0 0 0 3 18 1 0 0 0 0 3 55 1 0 0 0 0 4 21 1 0 0 0 0 4 57 1 0 0 0 0 5 21 2 0 0 0 0 6 7 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 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 3 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 22 2 3 0 0 0 19 48 1 0 0 0 0 20 23 2 3 0 0 0 20 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 3 0 0 0 24 54 1 0 0 0 0 25 56 1 0 0 0 0 M END > 440514 > 1.2 > 1 49 87 28 15 13 37 66 16 47 26 90 48 52 58 60 86 57 68 81 54 2 31 51 21 82 43 56 42 65 83 45 20 34 64 73 70 19 38 23 85 72 3 18 39 33 61 62 40 76 17 25 75 59 63 11 14 93 29 36 22 24 78 27 79 77 69 35 84 71 10 53 6 67 12 74 30 92 5 88 44 50 89 32 8 55 4 91 7 9 46 41 80 > 32 1 -0.68 12 0.42 13 -0.29 14 0.28 15 0.06 16 0.14 17 -0.29 18 0.42 19 -0.29 2 -0.68 20 -0.29 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.68 39 0.15 4 -0.65 46 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.4 52 0.4 53 0.15 54 0.15 55 0.4 56 0.15 57 0.5 8 0.14 > 15 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 21 anion 5 6 7 8 9 13 hydrophobe > 25 > 2 > 0 > 0 > 4 > 0 > 1 > 1 > 0006B8C200000001 > 17.74 > 50.806 > 10411042 1 18121497952612297614 12717326 120 15793158067583002595 13111901 25 18130798806969886617 13533116 47 18410572903394841901 13617811 41 15285356210658057343 14170010 4 18409446998887018408 14464042 87 18131356289313661288 14849402 71 18341334469982061481 15419008 47 17458619004557866397 16120349 18 18409726283710035167 17852330 31 18189637067833907403 20157964 124 18409730668913972214 20554085 129 16225760826799098955 20812841 46 18408042909822375081 21781055 127 16486991583304945747 23559900 14 18040719195044517075 34797466 226 18130793339022707958 > 485.14 25.04 3.89 0.84 63.2 0.25 -0.07 -5.38 -0.69 -9.79 -0.17 -0.06 0.29 -0.76 > 924.187 > 295.1 > 2 5 10 $$$$