REMARK Name = BDB043411 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.597 3.382 0.041 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -1.256 4.075 0.368 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.116 2.265 -0.578 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.454 1.232 -0.707 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.508 2.414 -1.246 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.956 1.088 -1.714 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.447 0.748 -2.523 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -3.359 0.096 -0.838 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -3.563 0.295 0.357 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -3.567 -1.281 -1.498 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -3.460 -2.313 -0.483 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -3.555 -2.054 0.493 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -3.239 -3.618 -0.775 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -3.147 -4.066 -1.907 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -3.151 -4.320 0.375 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -2.924 -5.751 0.353 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -1.612 -6.110 -0.354 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -2.807 -6.151 1.832 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -4.122 -6.480 -0.261 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.880 -1.326 -2.303 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -6.141 -1.268 -1.469 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.762 -2.450 -1.043 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.914 -2.401 -0.255 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.454 -1.172 0.118 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -7.847 0.009 -0.302 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -6.698 -0.038 -1.094 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -3.621 3.247 -0.579 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -3.558 3.486 0.889 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -3.430 2.492 1.829 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -3.359 1.494 1.642 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -3.348 3.090 3.052 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -3.471 4.395 2.962 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -3.633 4.649 1.628 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 0.651 3.292 0.814 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 0.354 2.744 2.247 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 -0.498 1.592 2.204 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -0.055 0.911 1.655 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 1.574 2.434 3.140 0.00 0.00 +0.110 C BRANCH 38 39 ATOM 39 S LIG 1 3.013 1.619 2.362 0.00 0.00 -0.082 S BRANCH 39 41 ATOM 40 N LIG 1 3.357 -1.087 2.144 0.00 0.00 -0.211 N ATOM 41 C LIG 1 2.508 -0.026 2.262 0.00 0.00 +0.210 A ATOM 42 N LIG 1 1.278 -0.481 2.293 0.00 0.00 -0.102 NA ATOM 43 N LIG 1 1.376 -1.849 2.205 0.00 0.00 -0.022 NA ATOM 44 N LIG 1 2.642 -2.231 2.126 0.00 0.00 -0.043 NA BRANCH 40 45 ATOM 45 C LIG 1 4.795 -1.147 2.144 0.00 0.00 +0.243 C BRANCH 45 48 ATOM 46 N LIG 1 5.912 -2.291 0.315 0.00 0.00 -0.313 N ATOM 47 H LIG 1 6.093 -3.057 0.958 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 5.330 -1.119 0.735 0.00 0.00 +0.235 C ATOM 49 O LIG 1 5.250 -0.122 0.022 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 6.551 -2.422 -0.983 0.00 0.00 +0.119 C BRANCH 50 51 ATOM 51 C LIG 1 6.836 -3.900 -1.303 0.00 0.00 +0.102 C BRANCH 51 53 ATOM 52 C LIG 1 8.879 -4.213 -0.017 0.00 0.00 +0.104 C ATOM 53 N LIG 1 7.477 -4.617 -0.173 0.00 0.00 -0.307 NA ATOM 54 C LIG 1 7.409 -6.065 -0.404 0.00 0.00 +0.104 C ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 46 50 ENDBRANCH 45 48 ENDBRANCH 40 45 ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 55 ATOM 55 C LIG 1 1.340 4.672 0.870 0.00 0.00 +0.028 C BRANCH 55 56 ATOM 56 C LIG 1 2.015 5.111 -0.451 0.00 0.00 -0.009 C ATOM 57 C LIG 1 1.016 5.353 -1.600 0.00 0.00 +0.003 C ATOM 58 C LIG 1 1.531 6.307 -2.682 0.00 0.00 +0.000 C ATOM 59 C LIG 1 3.050 6.300 -2.771 0.00 0.00 +0.000 C ATOM 60 C LIG 1 3.684 6.750 -1.456 0.00 0.00 +0.000 C ATOM 61 C LIG 1 2.864 6.372 -0.219 0.00 0.00 +0.003 C ENDBRANCH 55 56 ENDBRANCH 34 55 ENDBRANCH 1 34 TORSDOF 23