54365501 -OEChem-05112410333D 46 47 0 0 0 0 0 0 0999 V2000 2.2316 0.3139 0.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8574 0.2597 -0.6612 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 0.9267 -1.0347 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5564 1.4546 0.4142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5176 -0.4964 -1.7127 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7867 -1.9337 1.2936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 -0.4219 1.8955 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7604 -1.7301 -1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1650 -0.9777 -0.1103 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2017 -0.8676 0.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6634 3.0734 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6825 3.4918 0.6093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7226 2.9202 1.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7757 3.7411 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0950 2.5341 0.5571 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1744 2.5213 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 1.1910 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6417 1.3766 -0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 -1.3600 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9119 -2.0498 0.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6793 -1.1910 1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 -1.8188 -0.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5706 -2.6961 -1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 -3.1324 -0.4727 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2679 -2.3658 1.7277 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 -2.7630 0.7151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5480 2.1310 -0.5303 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9928 3.8270 -0.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 2.7362 1.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5446 4.4193 1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8243 3.8725 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3869 2.1832 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 4.1198 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 4.5387 -1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4213 3.2956 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 2.5046 1.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3369 2.1997 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9938 2.7744 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0755 -3.2927 -2.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9758 -4.1282 -0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0659 -2.8819 2.6560 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8049 -3.6423 0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0324 -0.9803 -2.4039 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1972 -2.8077 1.4162 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -0.8398 2.7443 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3497 -2.5027 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 17 2 0 0 0 0 4 18 2 0 0 0 0 5 19 1 0 0 0 0 5 43 1 0 0 0 0 6 20 1 0 0 0 0 6 44 1 0 0 0 0 7 21 1 0 0 0 0 7 45 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 19 23 2 0 0 0 0 20 24 2 0 0 0 0 21 25 2 0 0 0 0 22 26 2 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 54365501 > 1.2 > 1 6 22 40 28 83 96 30 8 26 44 82 24 103 79 111 59 16 85 42 12 81 51 93 5 104 84 86 78 41 56 23 31 36 98 101 66 72 73 74 3 57 19 47 76 71 97 45 33 46 108 52 64 115 67 37 11 75 54 114 102 13 90 69 21 53 50 70 39 65 14 87 62 9 27 89 91 113 17 100 34 61 88 7 99 32 2 60 80 105 29 25 63 109 94 77 49 110 35 55 107 92 4 58 95 43 15 68 106 10 112 38 18 20 48 > 30 1 -0.29 10 0.44 15 0.06 16 0.06 17 0.66 18 0.66 19 -0.09 2 -0.29 20 -0.09 21 -0.09 22 -0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.45 44 0.45 45 0.45 46 0.45 5 -0.51 6 -0.51 7 -0.51 8 -0.51 9 0.44 > 11 > 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 3 11 13 15 hydrophobe 3 12 14 16 hydrophobe 5 10 21 22 25 26 rings 5 9 19 20 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 033D8D3D00000001 > 14.4138 > 50.747 > 10366900 7 18262519332971102910 12633257 1 18265330616651920970 12788726 201 18189915148895468359 13122387 1 17906175048844270692 13140716 1 18410013199872285139 1361 2 17691954274117662679 14223421 5 18409733992727957990 14251757 5 17762926285038262102 14725015 67 18048868598877724329 19930381 70 18050840315162490983 20600515 1 17757837728155692030 20905425 154 18409730677219037620 23557571 272 17751087018555562467 23559900 14 18040989704621639358 238 59 18197761392261166142 469060 322 17622975277771341014 5309563 4 18049165759022070427 58250162 1 16681458596081759736 81228 2 18113913649624299823 > 478.15 6.59 5.31 1.5 0.64 2.7 0.1 -2.25 0 -0.06 0.17 -0.31 -0.59 1.26 > 993.977 > 269.1 > 2 5 10 $$$$