6449839 -OEChem-05042418403D 55 54 0 1 0 0 0 0 0999 V2000 4.2522 3.3272 0.3337 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4237 2.6248 -0.1722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0548 -2.1278 -2.8609 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9986 -1.8789 -0.8608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0629 -2.8224 3.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 1.3831 -0.9215 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8319 -1.9526 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6774 0.4666 -0.3569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3123 -2.3181 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1382 2.4758 0.0623 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3624 -1.9865 -0.2818 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0554 -0.6549 -1.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 -2.2283 1.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8657 -1.6563 -1.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2946 0.3450 -0.9423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5274 1.6571 -0.7225 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7028 -0.6407 -1.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6443 1.9092 1.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9134 -1.5958 -1.6197 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3805 1.4643 0.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3568 1.6275 1.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6894 -2.5343 2.6488 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0860 1.7390 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2797 1.8322 0.6737 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0032 1.5449 0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9731 1.8592 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7091 0.7953 -1.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4615 -0.9664 -0.5279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4244 -2.6657 -0.9624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3481 0.0130 0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5750 1.0550 -0.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6403 -3.3330 1.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 -1.6454 1.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3935 3.1189 -0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7063 -2.9989 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7687 -1.3323 0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8756 -1.2484 -0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4040 -0.2095 -2.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 -1.2282 0.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -2.9476 0.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5299 -2.2830 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5135 -0.1385 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2941 0.5956 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1767 2.0497 -1.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9881 -0.4889 -2.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3780 1.7036 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6544 1.0793 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5550 3.6959 -0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0995 1.2139 2.5894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 -2.4857 2.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8134 2.1341 -0.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 2.2203 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2728 1.1436 1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9293 3.4554 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3316 -2.7554 -3.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 16 1 0 0 0 0 2 54 1 0 0 0 0 3 19 1 0 0 0 0 3 55 1 0 0 0 0 4 19 2 0 0 0 0 5 22 2 0 0 0 0 6 8 1 0 0 0 0 6 10 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 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 18 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 19 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 22 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 21 2 0 0 0 0 18 46 1 0 0 0 0 20 23 2 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 6449839 > 1.2 > 3 112 18 21 27 90 83 9 96 69 111 66 143 32 139 19 93 98 127 141 99 30 107 136 113 81 73 54 15 144 101 38 131 41 84 110 128 137 147 52 95 63 114 123 108 13 25 53 55 47 151 129 76 67 72 82 124 68 142 122 94 60 64 103 62 117 35 130 71 109 86 34 115 146 12 92 125 138 79 61 89 26 119 126 105 37 106 134 145 135 20 91 57 121 42 43 102 118 85 148 29 75 87 46 133 104 149 70 100 78 116 132 59 22 51 80 45 56 11 150 8 140 65 88 24 31 39 10 14 33 2 28 4 44 74 1 16 40 97 17 36 7 48 23 120 6 50 58 49 77 5 > 33 1 -0.68 10 0.42 11 0.14 12 0.06 13 0.06 14 -0.29 15 0.14 16 0.42 17 -0.29 18 -0.29 19 0.66 2 -0.68 20 -0.29 21 -0.15 22 0.45 23 -0.15 24 -0.15 25 -0.15 3 -0.65 4 -0.57 41 0.15 45 0.15 46 0.15 47 0.15 48 0.4 49 0.15 5 -0.57 50 0.06 51 0.15 52 0.15 53 0.15 54 0.4 55 0.5 > 15 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 19 anion 5 7 9 11 13 14 hydrophobe > 25 > 2 > 0 > 4 > 0 > 0 > 1 > 2 > 00626AAF00000003 > 22.3242 > 45.73 > 10816530 90 18124306113566678477 13941206 138 17750499840601505691 14251757 17 18343302599684130443 17909252 39 17775282793920741394 18336668 15 17390202859781780954 22393880 68 18339069403056473477 23559900 14 18059848446209201661 > 485.14 11.87 4.13 2.49 2.12 0.14 1.11 -3.55 -8.75 -0.85 1.52 -1.29 2.79 1.45 > 930.82 > 292.8 > 2 5 10 $$$$