5283016 -OEChem-04252421053D 54 54 0 1 0 0 0 0 0999 V2000 3.7366 1.5081 1.4552 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4658 -2.0004 -3.1791 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5457 -1.2396 0.4071 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4212 -1.5351 -0.3361 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3846 1.8222 1.0975 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3404 1.2225 0.1076 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0713 3.2871 1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9854 3.6618 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0960 -0.1309 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3680 3.0147 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4602 3.3787 -0.6333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2695 -0.4727 -1.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0467 -1.8874 -1.8205 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8515 2.8040 -0.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5630 -2.2657 -1.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8930 1.2724 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0469 -2.1943 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -3.0989 0.6858 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2698 0.7225 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2558 -3.0893 2.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0630 -3.9910 3.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3338 -0.7888 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6101 1.2159 1.5475 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7549 1.8780 -0.6521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7594 3.5931 2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9756 3.8628 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 4.7523 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3062 3.3660 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6407 -0.9202 0.1474 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6927 3.3125 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2472 1.9273 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1426 3.0561 -1.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 4.4716 -0.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7261 0.3105 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6611 -2.5959 -1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 3.1664 0.6310 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 3.1936 -1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4229 -3.2792 -2.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0416 -1.6113 -2.3643 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1585 0.8617 0.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6089 0.9118 -1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0576 -1.1608 0.0849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0031 -2.5072 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8104 -4.1261 0.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8660 -2.7874 0.7426 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0214 1.0996 -0.6930 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5308 1.0573 1.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -3.4240 2.0962 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 -2.0669 2.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4114 -1.7750 -3.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0495 -5.0268 2.6752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1051 -3.6609 3.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -3.9720 4.0400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5909 -2.2195 0.4065 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 13 1 0 0 0 0 2 50 1 0 0 0 0 3 22 1 0 0 0 0 3 54 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 2 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 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 22 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 21 1 0 0 0 0 20 48 1 0 0 0 0 20 49 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 M END > 5283016 > 1.4 > 2 25 101 53 78 27 132 77 135 57 21 98 46 134 89 23 18 59 105 47 121 34 55 36 118 82 141 137 33 128 165 85 76 35 143 138 127 144 19 156 149 12 94 7 122 133 123 6 30 38 96 40 14 17 104 65 63 5 142 79 160 60 49 52 111 153 117 72 126 100 50 106 8 155 41 80 93 13 84 164 10 24 28 115 54 130 37 66 64 109 136 1 139 99 75 88 43 162 124 81 151 22 116 15 51 102 39 112 4 56 90 159 83 71 110 70 95 113 107 32 58 146 125 67 68 119 157 103 163 114 120 73 131 16 158 45 97 148 42 61 145 150 108 62 29 48 161 154 11 31 91 129 87 74 9 44 69 152 92 20 26 140 147 3 86 > 18 1 -0.3 12 -0.29 13 0.42 19 0.06 2 -0.68 22 0.66 23 0.1 24 0.1 29 0.15 3 -0.65 34 0.15 4 -0.57 5 -0.05 50 0.4 54 0.5 6 0.09 7 0.09 9 -0.19 > 14.6 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 4 15 17 18 20 hydrophobe > 22 > 0 > 3 > 1 > 0 > 0 > 1 > 1 > 00509CC800000002 > 10.7022 > 40.655 > 114674 6 18410015468026545449 12553582 1 17048238130261959116 13122387 1 17260752841621898821 13402501 40 18341334469538670389 21197605 99 17765718305981122327 238918 7 18201992270387425860 474144 1 16529780984331203163 57091435 65 18191006946313348043 58250162 1 16396063834690489318 6287921 2 18059585740629464773 9795274 37 18046340834350832769 > 429.27 7.51 6.15 2.25 10.41 0.76 0.19 -0.68 0.47 -1.47 -3.32 -2.89 -2.9 1.02 > 813.913 > 264.8 > 2 5 10 $$$$