131751413 -OEChem-09042105213D 60 61 0 1 0 0 0 0 0999 V2000 -4.4787 0.1755 -0.2447 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1677 1.0781 -1.6291 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5818 0.6983 2.5181 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3947 -2.1176 1.5407 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 4.7701 -2.4237 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 1.4804 2.0986 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4297 2.9634 0.3542 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1405 1.6484 0.4135 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2308 0.0961 -0.9412 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3539 -0.2875 0.4925 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4053 1.3518 -0.9861 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6564 0.7162 1.3004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 2.4967 -1.6932 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4506 -1.7304 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 3.7391 -1.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3850 -2.6759 0.3812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8616 -4.0889 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 -2.2228 0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0137 -2.9987 -0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -2.4565 -0.4125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4417 -3.1523 -0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3415 -4.6307 -1.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6377 -2.5417 -0.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 -1.1436 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8995 -0.5594 -1.7860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5068 -0.3940 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7961 1.0010 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0103 1.5688 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 1.9480 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3806 2.9913 0.7158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0436 2.2770 2.5969 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1157 -0.6171 -1.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5853 2.4412 0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 2.7456 -1.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 2.2012 -2.7160 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3538 0.8620 -2.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9684 4.1027 -0.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3215 3.5529 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1582 -4.7141 -0.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7992 -4.0977 -0.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0427 -4.5622 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9030 -1.1802 0.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3811 5.5496 -2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1349 -4.0595 -0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2903 -1.3832 -0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -4.8225 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2994 -5.0590 -1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0263 -5.1784 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4849 -3.1364 -1.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9444 -0.7233 -1.5024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7480 -1.0411 -2.7606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7295 0.5051 -1.9715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8746 -0.8540 1.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 0.9552 0.1395 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4530 3.5549 -0.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6924 3.5041 1.3922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 3.0156 1.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4660 1.6671 3.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3817 2.6004 1.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4460 3.1427 3.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 36 1 0 0 0 0 3 12 2 0 0 0 0 4 14 2 0 0 0 0 5 15 1 0 0 0 0 5 43 1 0 0 0 0 6 29 1 0 0 0 0 6 31 1 0 0 0 0 7 29 2 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 2 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 1 0 0 0 0 26 53 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 131751413 > 1.6 > 1 6 84 50 88 53 25 112 41 64 55 92 39 74 70 14 85 106 45 7 62 9 101 56 21 110 79 8 3 98 75 109 15 105 57 61 94 52 89 40 102 34 83 93 78 11 4 81 69 95 37 17 46 58 2 73 13 48 36 71 66 49 44 54 80 10 97 103 99 67 104 63 29 27 20 24 30 59 113 38 18 51 22 23 96 42 100 32 12 107 90 5 19 60 33 68 91 111 43 82 31 86 65 35 77 47 28 87 16 26 108 76 72 > 40 1 -0.3 10 0.15 11 0.68 12 0.63 14 0.56 15 0.28 16 -0.12 17 0.14 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.14 22 0.14 23 -0.15 24 -0.14 25 0.14 26 -0.15 27 0.01 28 -0.29 29 0.71 3 -0.57 30 0.14 31 0.28 32 0.1 33 0.37 36 0.4 4 -0.57 42 0.15 43 0.4 44 0.15 45 0.15 49 0.15 5 -0.68 53 0.15 54 0.15 6 -0.43 7 -0.57 8 -0.73 9 -0.05 > 10.6 > 14 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 25 hydrophobe 1 3 acceptor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 donor 6 1 8 9 10 11 12 rings > 31 > 0 > 3 > 5 > 0 > 0 > 1 > 52 > 07DA5DF500000001 > 84.8954 > 71.096 > 10670039 82 18121513598866128886 10675989 125 16606309175790176492 11595378 159 17748821947124062242 12100795 323 18052531372699105620 12539773 59 16628848261915272259 12717326 69 11375301646433869141 12769317 202 17180235613851858439 13122387 1 18271530784465032626 13383661 66 16764199608010883799 13402501 40 18341615983470676218 13422730 73 17906693009110030831 14251757 17 18339361868737995370 15322687 12 17614552649398926845 15840311 113 18127991724278189305 15961568 22 18047473610563632862 16067690 210 16588886550585235260 19246450 95 18049686756573916778 19930381 70 18058171806983145875 20398071 114 18264202504836934071 20764821 26 18271533082441386322 235170 7 18334861632070465864 23536364 44 17983882003226449774 25019877 29 16839399567789904742 354706 35 18194650814069397204 469060 322 18047484597021774579 508706 21 18408595955232890094 > 591.9 10.4 6.18 2.06 6.38 1.19 -0.22 -2.7 0.31 -0.29 2.43 -0.91 -2.06 4.97 > 1223.058 > 340.9 > 2 5 10 $$$$