45359963 -OEChem-04192417023D 57 56 0 1 0 0 0 0 0999 V2000 2.8032 -1.1889 1.9870 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4120 0.5573 0.3725 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4505 0.2026 -3.5996 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9564 -2.8137 2.7151 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6354 -1.0122 1.5135 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 2.3554 1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2027 1.1054 2.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0972 2.0902 1.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2600 -0.0668 1.2824 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5810 3.3267 0.6130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0219 3.0649 0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0818 0.1868 0.0034 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1863 2.0514 -0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1599 -1.0305 -2.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 -0.3182 -2.2924 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1784 -1.0081 -0.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6198 1.8307 -1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5134 -1.6727 -0.9597 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 -1.2304 -1.9269 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8593 -2.4089 -0.9475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5472 1.2773 -0.3946 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1820 -3.1159 0.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2823 -2.1823 1.5566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4812 3.1145 2.5058 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1248 2.7825 0.9078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2142 1.3610 2.6104 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 0.7831 3.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1302 1.3265 0.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5131 1.6925 2.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2485 -0.3693 1.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0051 3.6952 -0.2375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 4.1264 1.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4585 4.0196 -0.1569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5982 2.7358 1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6871 1.0585 -0.5226 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7904 1.0834 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 2.3745 -1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1643 -1.7975 -3.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9411 -0.3169 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1116 0.5447 -1.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9583 -1.7390 -0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0270 2.7765 -1.8407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 1.1335 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2647 -2.3888 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5302 -0.8945 -0.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4812 -2.1227 -2.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8643 -3.1558 -1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6563 -1.6915 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2129 -1.3819 2.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 0.7728 -0.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6604 1.9701 0.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5428 1.1063 -0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1800 0.3218 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1361 -3.6468 0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -3.8560 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7156 0.7988 -3.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0315 -2.2167 3.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 49 1 0 0 0 0 2 12 1 0 0 0 0 2 50 1 0 0 0 0 3 15 1 0 0 0 0 3 56 1 0 0 0 0 4 23 1 0 0 0 0 4 57 1 0 0 0 0 5 23 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 12 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 31 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 16 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 19 1 0 0 0 0 15 40 1 0 0 0 0 16 19 2 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 23 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 M END > 45359963 > 1.6 > 1 58 48 80 100 40 89 103 47 26 6 95 92 98 46 52 88 2 96 14 4 12 32 101 91 29 72 27 19 13 61 63 104 42 73 66 81 93 105 25 34 107 45 85 37 33 23 84 76 78 90 28 50 30 74 97 94 8 57 69 77 86 5 35 11 62 43 87 71 49 82 83 51 64 68 41 31 60 70 38 102 59 16 53 39 99 106 79 55 7 75 3 9 18 15 65 67 56 21 36 20 22 44 24 10 54 17 > 18 1 -0.68 12 0.42 15 0.42 16 -0.29 19 -0.29 2 -0.68 22 0.06 23 0.66 3 -0.68 4 -0.65 41 0.15 46 0.15 49 0.4 5 -0.57 50 0.4 56 0.4 57 0.5 9 0.28 > 15 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 23 anion 4 14 18 20 22 hydrophobe > 23 > 0 > 3 > 1 > 0 > 0 > 1 > 1 > 02B4235B00000001 > 18.0009 > 55.886 > 11244481 83 17255436092752631890 12467345 10 15575013770842179137 13402501 40 18131066009184430253 13615921 28 15886213017311052913 14251757 17 17989197110937907855 14251764 3 18342173315865161543 144659 39 18188508946211244485 15324115 91 17180833752552262009 20397935 3 18188495790789168317 20567600 347 17979345370646570885 238 59 17346026775657285588 35225 105 18116132420791332271 4409770 3 17984727548715777590 > 443.98 6.36 4.1 3.04 0.46 0.91 0.36 1.14 0.08 3.06 -1.33 -0.48 -1.57 2.84 > 833.986 > 274.3 > 2 5 10 $$$$