51001535 -OEChem-04182422013D 62 63 0 0 0 0 0 0 0999 V2000 1.9980 -2.0104 -0.8038 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5251 0.4207 1.6472 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0120 -2.6459 0.5844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 -2.0166 1.7313 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3869 3.5715 0.4913 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.2030 2.8551 -1.5756 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 -0.3752 -0.5546 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7227 2.7991 -0.4366 N 0 3 0 0 0 0 0 0 0 0 0 0 7.7556 0.1425 0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1525 0.1614 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7162 -0.5897 -0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2079 0.8285 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3346 -0.5514 0.2025 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5954 0.7545 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2994 -1.3094 -0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6583 1.3860 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9224 -1.3130 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0431 1.2843 0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6885 -1.6089 -0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1799 -1.0685 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1345 -1.7387 -1.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9747 -0.7874 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1515 -0.6578 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4661 -1.3279 -1.7977 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4039 0.5516 0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9853 0.1865 0.5348 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4116 -0.3836 0.5171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7293 1.8240 -0.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7447 -0.0466 0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0623 2.1611 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0699 1.2257 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1093 -1.7215 1.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4272 1.1757 0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8119 -0.3354 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1070 0.6796 -1.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4599 -0.8709 -0.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0296 -1.6308 -0.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6637 -0.1273 -1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2295 0.3329 1.6318 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9333 1.8758 0.8270 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0145 0.4899 0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3921 -0.9966 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5804 1.2666 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8552 -0.2937 -0.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6250 -2.3454 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2252 -0.8648 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4179 2.4409 1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6652 0.8875 1.8868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9747 -1.8085 0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6246 -0.2659 0.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0798 1.7993 -0.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3271 0.2388 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7873 1.7432 0.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7798 -0.9769 1.3405 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 -2.1583 -2.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4725 -0.2563 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0961 -1.4345 -2.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 -0.4978 -1.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5550 -0.7466 0.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3319 3.1491 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1081 1.4896 -0.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8016 -3.5432 0.9203 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 26 2 0 0 0 0 3 32 1 0 0 0 0 3 62 1 0 0 0 0 4 32 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 22 1 0 0 0 0 7 26 1 0 0 0 0 7 58 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 18 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 54 1 0 0 0 0 21 24 2 0 0 0 0 21 55 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 27 29 1 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 51001535 > 1.2 > 1 51 90 64 52 73 30 56 50 49 19 95 53 23 26 17 97 92 34 69 84 79 60 70 29 9 45 72 55 67 47 13 58 32 89 71 80 94 91 7 25 43 10 20 24 28 12 83 62 39 38 27 15 87 48 3 77 68 44 85 35 4 75 78 65 86 6 99 98 36 11 2 40 59 74 82 33 22 57 8 63 81 46 5 93 76 96 42 31 16 14 21 54 61 18 37 88 41 66 > 32 1 -0.36 17 0.28 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 0.09 26 0.54 27 0.09 28 0.13 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 0.63 4 -0.57 5 -0.52 54 0.15 55 0.15 56 0.15 57 0.15 58 0.37 59 0.15 6 -0.52 60 0.15 61 0.15 62 0.5 7 -0.55 8 0.91 > 15 > 12 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 3 3 4 32 anion 6 19 20 21 22 23 24 rings 6 25 27 28 29 30 31 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 030A38BF00000001 > 88.633 > 61.039 > 10 15 18412543193302710287 10168742 298 8574438678022964312 12098696 120 18060142046991314958 12498461 61 13912331204729279553 12559415 43 18059847373549118384 13740195 50 18335700559927216162 13911987 19 17274818001203178711 14344974 52 16702014323468716682 15274700 256 18334576901408487051 155225 1 18272369776915441784 17686467 74 18260831523094090329 1818759 1 7853573518323518952 20505436 4 18343012290799430390 23559900 14 18409729535675336097 3711267 37 18272379689795575808 44280117 145 18201437013395951191 54039377 194 8574710205269412282 57676310 188 12679470763523416492 57828716 72 18335693915930048877 57828716 8 14346085248538415705 9937071 3 12107783005288637432 9953998 17 17748547047773832763 > 613.37 44.04 2.72 1.24 177.98 1.51 -0.17 26.8 10.23 -5.4 -0.41 -1.21 -0.36 2.8 > 1266.608 > 350.9 > 2 5 10 $$$$