53846677 -OEChem-04262416463D 59 59 0 1 0 0 0 0 0999 V2000 5.3767 0.3814 -0.1963 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 3.8844 0.3097 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1485 -4.2243 -0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1650 -0.3933 -1.3401 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 1.6516 -2.2719 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8961 1.5274 -0.1199 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9632 0.4288 0.0001 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2097 1.0564 -0.6381 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2072 2.5009 -0.1431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7983 1.4178 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7383 2.7750 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4193 2.2648 0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 -0.8480 -0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 2.1797 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4693 -2.0251 -0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7538 3.0048 1.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0558 -3.3065 -0.6909 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8504 -3.9716 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4707 2.6392 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3766 -3.0587 0.0690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0156 1.2115 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5556 -3.6912 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8058 -2.8109 0.8377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7043 0.8850 -1.3285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9408 -3.4791 1.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4820 1.5472 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1777 0.2366 1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1676 1.0179 -1.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6324 3.1766 -0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7340 2.6132 0.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1732 1.7286 1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4753 0.3744 1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8095 1.9036 -0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1400 3.3138 0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3054 -0.8024 -1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0970 2.5412 2.5749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7852 1.1327 1.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1428 0.8584 -0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7192 -2.0790 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4611 2.9129 2.1281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4716 4.0641 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8283 -3.1474 -1.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1331 -4.2968 0.9981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5961 -4.8920 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3065 3.3378 -0.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 2.8016 -0.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1223 -2.1220 0.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6919 -2.7929 -0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8015 -4.6517 0.3457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2484 -3.9128 1.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7371 1.0789 0.7904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1987 0.4933 0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9000 -3.8259 -1.0901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1309 -2.6012 -0.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5728 -1.8485 1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2174 -4.4312 1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 -3.6722 2.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8247 -2.8335 1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -0.6136 -2.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 3 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 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 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 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 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > 53846677 > 1.4 > 1 6 38 19 73 104 81 101 110 87 37 42 11 79 57 45 40 68 10 53 67 24 2 96 75 80 71 3 78 16 86 72 63 89 109 8 15 22 82 85 34 43 29 94 69 52 44 65 91 70 106 60 55 77 46 59 76 54 108 36 23 12 93 21 64 47 95 51 100 88 105 31 50 28 18 39 98 4 32 48 111 27 25 62 20 74 107 97 17 92 26 83 90 35 9 58 61 33 56 99 14 41 30 49 7 102 5 103 84 66 13 > 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 > 13.8 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings > 25 > 2 > 2 > 0 > 1 > 0 > 1 > 3 > 0335A29500000001 > 21.1476 > 66.031 > 10688039 33 17683249427522716467 1100329 8 18050016493296505722 13402501 40 18194688305144696763 14931854 50 18341604898397274333 15250474 111 18129653085509235077 16067689 391 17628106428520060350 17138139 8 17916284160819338973 20028762 73 18201715112369721900 20764821 26 18196368341504994855 21054139 6 18273209777576098140 21304303 94 18337378362941820833 21857420 4 15662759999759444533 373842 8 18410569548973195338 3882209 13 15662796223519055931 4283 87 17836644120048148115 463206 1 17834403319577038761 50150288 127 16986623921571997713 66674814 147 18191856838842368275 > 485.14 10.24 6.87 1.35 4.07 5.86 -0.24 -3.81 -3.51 0.4 1.35 2.19 -0.33 2.09 > 945.145 > 292.9 > 2 5 10 $$$$