53481477 -OEChem-09042100373D 55 54 0 1 0 0 0 0 0999 V2000 -4.9056 2.9900 -0.5663 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9254 1.8002 1.8462 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2820 -3.8917 -0.0529 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0644 -3.6307 -0.4899 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2279 0.0208 -0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4299 1.6407 -0.5149 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.6337 0.7080 -0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2701 -0.7791 -0.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 1.5412 0.5683 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.4843 -1.6805 -0.1232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5802 -3.3849 0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6291 -2.2806 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2092 2.5174 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1860 -4.7887 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0013 -0.8848 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1595 -3.1506 -0.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1555 -5.8869 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9223 2.1489 0.2880 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0182 0.2342 -0.2263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 3.0959 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5469 1.6490 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4699 2.8268 0.0179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2615 2.0142 -0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5527 3.7735 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8379 3.3977 -0.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 1.4298 -1.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3807 0.9180 -1.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1299 0.9476 0.6377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5223 -1.0105 0.4148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8111 -1.0147 -1.3198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 0.5189 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8923 -1.4988 0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2550 -1.4481 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8698 -3.3418 -0.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0055 -3.1955 1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3471 -2.3272 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2005 -2.4593 -0.9182 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4694 3.5734 0.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9141 -4.8278 1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7380 -4.9927 -0.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -0.7091 0.8841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 -0.8439 -0.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5415 3.0492 -1.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2379 1.6643 2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6115 -5.7365 1.3925 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6446 -6.8650 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4298 -5.9029 -0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6550 1.0966 0.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1440 4.1422 0.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3291 2.3935 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1036 -4.8527 -0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 1.7692 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5299 1.2303 -0.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6008 4.1617 -0.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3000 4.8288 -0.1965 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 43 1 0 0 0 0 2 9 1 0 0 0 0 2 44 1 0 0 0 0 3 16 1 0 0 0 0 3 51 1 0 0 0 0 4 16 2 0 0 0 0 5 19 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 2 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 49 1 0 0 0 0 21 23 2 0 0 0 0 21 50 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 55 1 0 0 0 0 25 54 1 0 0 0 0 M END > 53481477 > 1.2 > 1 51 59 14 102 96 108 81 18 47 124 90 94 46 25 66 123 87 84 73 106 17 37 39 91 20 38 10 76 125 85 107 55 116 68 44 63 71 78 122 70 40 15 103 89 62 95 28 24 43 75 21 93 112 58 30 31 117 88 119 36 111 69 79 48 121 52 34 77 80 41 45 105 109 74 118 53 35 33 57 115 67 83 61 27 82 86 19 11 56 114 42 5 16 126 127 65 13 64 92 98 99 110 23 128 54 120 101 3 72 97 9 8 22 2 49 104 32 12 4 7 50 6 100 26 60 113 29 > 30 1 -0.68 10 0.06 13 -0.29 15 0.06 16 0.66 18 -0.15 19 0.49 2 -0.68 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.65 38 0.15 4 -0.57 43 0.4 44 0.4 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.5 52 0.15 53 0.15 54 0.15 55 0.15 6 0.28 9 0.42 > 14 > 10 1 1 acceptor 1 1 donor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 3 4 16 anion 4 11 12 14 15 hydrophobe > 25 > 2 > 0 > 4 > 0 > 0 > 1 > 2 > 0330100500000001 > 30.698 > 50.81 > 10571361 74 18341331106574093790 11963148 33 18410008815391430766 12645989 146 17907583528352791618 12717326 150 18337966605815600931 1361 4 18410856559946108660 13911852 28 18193839233160456340 13989917 61 18411136910084629158 14211702 104 18272660081543534325 15019793 15 18338233748359758966 15467298 65 18340483469166946375 15569901 51 18338515240205791194 20567600 247 18411703196916663240 20737093 269 12708394112967248579 21585483 132 18200857574261247239 393628 194 7996880556695317295 5718773 13 18340205314447797293 57366028 249 9727363403676252979 636783 183 17683224886338940610 7970288 3 18339077069567600976 > 485.14 22.98 8.4 0.79 11.53 11.48 0.19 21.81 -2.27 -5.95 0.48 0.54 -0.2 -1.99 > 931.242 > 293.2 > 2 5 10 $$$$