51751403 -OEChem-05102416243D 58 59 0 1 0 0 0 0 0999 V2000 -1.7398 0.9826 1.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8479 -1.1046 1.0228 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6930 3.5286 0.7386 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6082 1.4807 0.4830 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8221 0.8515 -0.1999 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4143 0.6470 -0.1477 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0010 -0.8047 -0.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7110 0.8314 0.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4287 0.8139 1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7449 -1.2893 -1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3757 -1.6641 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1691 1.0565 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 2.8284 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1162 -2.6332 -1.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8628 -0.2523 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 -3.4927 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6821 0.2380 0.8926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0047 -3.0081 0.7757 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1576 -0.3882 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9495 -1.2194 -0.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0359 3.4569 -0.8300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1375 -4.9298 -0.3432 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7447 0.7930 0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5910 -2.5371 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4667 3.4769 -2.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 -0.2774 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0291 -1.4101 0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1747 4.0256 -0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6005 1.0165 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7569 1.5755 2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8659 0.1055 2.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9521 -1.3411 1.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1384 1.7139 1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7206 1.5742 -0.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 0.7095 -1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3175 -0.7350 1.4657 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 -0.0319 1.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6962 -3.0164 -2.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3034 -3.6679 1.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2851 -0.0791 -2.9917 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6856 0.4939 -2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 -0.8933 -3.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5332 -0.7646 -1.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9510 -1.4308 -0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2009 -5.3563 0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1236 -5.0505 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4055 -5.5037 -0.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 1.8366 -0.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0069 -3.0333 0.6497 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6489 -3.2114 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6065 -2.3791 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4404 2.4785 -2.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1367 4.1359 -2.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4983 3.8425 -2.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5617 -0.2295 -0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3058 -2.4541 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8376 4.5247 -1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4733 4.0071 0.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 17 1 0 0 0 0 2 27 1 0 0 0 0 3 13 2 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 35 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 9 17 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 18 2 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 21 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 23 2 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 25 1 0 0 0 0 21 28 2 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 26 27 2 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 51751403 > 1 > 1 39 45 101 3 98 85 76 107 34 18 7 96 71 25 29 51 104 81 8 54 74 16 44 36 55 102 14 61 70 88 28 57 22 59 10 86 100 94 79 11 50 72 87 108 91 90 42 106 75 48 31 110 65 33 97 53 99 60 2 63 30 37 17 64 89 38 5 95 52 105 20 41 12 35 47 73 27 67 77 58 24 69 78 15 13 46 21 103 6 84 9 109 32 80 62 82 66 43 56 4 40 93 49 26 19 23 83 68 92 > 34 1 -0.57 10 -0.14 11 -0.15 12 0.3 13 0.62 14 -0.15 16 -0.14 17 -0.04 18 -0.15 19 0.14 2 -0.28 21 -0.12 22 0.14 23 -0.15 25 0.14 26 -0.15 27 -0.01 28 -0.3 3 -0.57 32 0.15 35 0.37 38 0.15 39 0.15 4 -0.66 48 0.15 5 -0.73 55 0.15 56 0.15 57 0.15 58 0.15 6 0.5 7 -0.14 8 0.57 9 0.48 > 11 > 7 1 1 acceptor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 donor 5 2 17 23 26 27 rings 6 7 10 11 14 16 18 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0315A9EB00000001 > 60.6045 > 35.522 > 1100329 8 18124027086114658426 11578080 2 17542235562348409476 13140716 1 18342177816801289385 14223421 5 17979072674250625946 144659 178 18336833094868162559 14787075 74 18187366519116850402 16945 1 17489582342584999184 17349148 13 18272378619778435323 19591789 44 18411131446157786771 20028762 73 18129657642433022343 20691752 17 18122090627015542218 20739085 24 18337113457669889361 20905425 154 17768528283896547054 21421861 104 17756993307119347491 23419403 2 15541697554496821256 23559900 14 17330828024900893082 3380486 145 18122357774124415145 59755656 215 18052256189780912012 > 548.66 7.52 5.56 1.53 9.06 0.2 -0.63 3.56 1.16 -0.64 -1.55 -0.47 -0.48 0.06 > 1142.969 > 312.7 > 2 5 10 $$$$