REMARK Name = BDB046319 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.069 1.363 -2.438 0.00 0.00 +0.080 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.546 2.372 -3.414 0.00 0.00 -0.325 NA ATOM 3 H LIG 1 -0.060 2.237 -4.302 0.00 0.00 +0.119 HD ATOM 4 H LIG 1 -1.533 2.203 -3.620 0.00 0.00 +0.119 HD ENDBRANCH 1 2 BRANCH 1 5 ATOM 5 C LIG 1 -0.788 1.597 -1.077 0.00 0.00 +0.132 C BRANCH 5 6 ATOM 6 O LIG 1 -0.603 2.966 -0.708 0.00 0.00 -0.390 OA ATOM 7 H LIG 1 -0.641 3.455 -1.558 0.00 0.00 +0.210 HD ENDBRANCH 5 6 BRANCH 5 8 ATOM 8 C LIG 1 -2.292 1.288 -1.153 0.00 0.00 +0.046 C BRANCH 8 9 ATOM 9 C LIG 1 -2.980 1.112 0.226 0.00 0.00 +0.080 C BRANCH 9 10 ATOM 10 C LIG 1 -4.371 0.514 -0.020 0.00 0.00 +0.216 C ATOM 11 N LIG 1 -4.816 -0.320 0.982 0.00 0.00 -0.315 N ATOM 12 H LIG 1 -4.256 -0.445 1.814 0.00 0.00 +0.149 HD ATOM 13 O LIG 1 -5.039 0.765 -1.019 0.00 0.00 -0.276 OA BRANCH 11 14 ATOM 14 C LIG 1 -6.136 -0.920 0.941 0.00 0.00 +0.109 C BRANCH 14 15 ATOM 15 C LIG 1 -7.230 0.064 1.362 0.00 0.00 +0.054 C BRANCH 15 16 ATOM 16 C LIG 1 -8.595 -0.579 1.347 0.00 0.00 -0.042 A ATOM 17 C LIG 1 -9.133 -1.131 2.520 0.00 0.00 +0.053 A ATOM 18 C LIG 1 -10.376 -1.725 2.446 0.00 0.00 +0.166 A ATOM 19 O LIG 1 -11.041 -2.305 3.481 0.00 0.00 -0.453 OA ATOM 20 C LIG 1 -12.253 -2.727 2.821 0.00 0.00 +0.466 C ATOM 21 O LIG 1 -12.280 -2.415 1.413 0.00 0.00 -0.453 OA ATOM 22 C LIG 1 -11.082 -1.788 1.268 0.00 0.00 +0.166 A ATOM 23 C LIG 1 -10.585 -1.261 0.096 0.00 0.00 +0.050 A ATOM 24 C LIG 1 -9.327 -0.652 0.139 0.00 0.00 +0.007 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 9 10 BRANCH 9 25 ATOM 25 C LIG 1 -3.040 2.395 1.100 0.00 0.00 -0.005 C ATOM 26 C LIG 1 -3.824 3.543 0.457 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -3.584 2.133 2.509 0.00 0.00 +0.008 C ENDBRANCH 9 25 ENDBRANCH 8 9 ENDBRANCH 5 8 ENDBRANCH 1 5 BRANCH 1 28 ATOM 28 C LIG 1 1.463 1.514 -2.349 0.00 0.00 +0.025 C BRANCH 28 29 ATOM 29 C LIG 1 2.229 0.589 -1.363 0.00 0.00 -0.003 C BRANCH 29 30 ATOM 30 C LIG 1 2.136 -0.945 -1.645 0.00 0.00 -0.014 C ATOM 31 C LIG 1 2.289 -1.321 -3.120 0.00 0.00 +0.007 C ATOM 32 C LIG 1 0.876 -1.591 -1.058 0.00 0.00 +0.007 C ENDBRANCH 29 30 BRANCH 29 33 ATOM 33 C LIG 1 3.716 1.061 -1.354 0.00 0.00 +0.039 C BRANCH 33 38 ATOM 34 C LIG 1 6.300 -0.895 0.677 0.00 0.00 +0.162 A ATOM 35 C LIG 1 6.051 -0.412 1.978 0.00 0.00 +0.162 A ATOM 36 C LIG 1 5.044 0.536 2.181 0.00 0.00 +0.049 A ATOM 37 C LIG 1 4.288 1.007 1.105 0.00 0.00 +0.007 A ATOM 38 C LIG 1 4.529 0.539 -0.190 0.00 0.00 -0.043 A ATOM 39 C LIG 1 5.543 -0.409 -0.395 0.00 0.00 +0.053 A BRANCH 35 40 ATOM 40 O LIG 1 6.842 -0.929 2.975 0.00 0.00 -0.491 OA ATOM 41 C LIG 1 6.638 -0.444 4.294 0.00 0.00 +0.277 C ENDBRANCH 35 40 BRANCH 34 42 ATOM 42 O LIG 1 7.306 -1.821 0.569 0.00 0.00 -0.488 OA BRANCH 42 43 ATOM 43 C LIG 1 7.537 -2.473 -0.677 0.00 0.00 +0.231 C BRANCH 43 44 ATOM 44 C LIG 1 8.513 -1.695 -1.552 0.00 0.00 +0.069 C BRANCH 44 45 ATOM 45 C LIG 1 9.824 -1.401 -0.834 0.00 0.00 +0.163 C BRANCH 45 47 ATOM 46 C LIG 1 11.951 -0.442 -1.160 0.00 0.00 +0.193 C ATOM 47 O LIG 1 10.712 -0.783 -1.768 0.00 0.00 -0.383 OA ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 34 42 ENDBRANCH 33 38 ENDBRANCH 29 33 ENDBRANCH 28 29 ENDBRANCH 1 28 TORSDOF 21