REMARK Name = BDB049521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.734 4.260 -0.928 0.00 0.00 +0.239 C ATOM 2 C LIG 1 -2.712 4.444 -2.086 0.00 0.00 +0.241 C ATOM 3 O LIG 1 -2.629 5.433 -2.822 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -3.641 3.501 -2.428 0.00 0.00 -0.313 N ATOM 5 H LIG 1 -4.209 3.828 -3.205 0.00 0.00 +0.149 HD ATOM 6 C LIG 1 -4.220 2.430 -1.628 0.00 0.00 +0.109 C ATOM 7 C LIG 1 -4.377 1.145 -2.444 0.00 0.00 +0.054 C ATOM 8 C LIG 1 -5.085 0.075 -1.651 0.00 0.00 -0.041 A ATOM 9 C LIG 1 -6.470 -0.102 -1.796 0.00 0.00 +0.022 A ATOM 10 C LIG 1 -7.148 -1.048 -1.024 0.00 0.00 +0.063 A ATOM 11 C LIG 1 -6.447 -1.819 -0.099 0.00 0.00 +0.173 A ATOM 12 C LIG 1 -5.061 -1.664 0.046 0.00 0.00 +0.171 A ATOM 13 O LIG 1 -4.473 -2.450 1.017 0.00 0.00 -0.450 OA ATOM 14 C LIG 1 -3.145 -2.780 0.881 0.00 0.00 +0.156 A ATOM 15 C LIG 1 -2.738 -3.817 0.033 0.00 0.00 +0.061 A ATOM 16 C LIG 1 -1.398 -4.225 0.010 0.00 0.00 +0.022 A ATOM 17 C LIG 1 -0.454 -3.626 0.855 0.00 0.00 -0.044 A ATOM 18 C LIG 1 -0.866 -2.590 1.704 0.00 0.00 +0.022 A ATOM 19 C LIG 1 0.969 -4.130 0.894 0.00 0.00 +0.054 C ATOM 20 C LIG 1 1.980 -3.140 0.317 0.00 0.00 +0.109 C ATOM 21 N LIG 1 3.337 -3.652 0.401 0.00 0.00 -0.313 N ATOM 22 H LIG 1 3.529 -4.440 1.012 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 4.483 -3.059 -0.061 0.00 0.00 +0.241 C ATOM 24 O LIG 1 5.559 -3.583 0.233 0.00 0.00 -0.273 OA ATOM 25 C LIG 1 4.378 -1.808 -0.937 0.00 0.00 +0.239 C ATOM 26 C LIG 1 5.607 -0.903 -0.782 0.00 0.00 +0.075 C ATOM 27 C LIG 1 5.576 -0.147 0.530 0.00 0.00 -0.040 A ATOM 28 C LIG 1 6.375 -0.549 1.609 0.00 0.00 +0.023 A ATOM 29 C LIG 1 6.311 0.132 2.828 0.00 0.00 +0.063 A ATOM 30 C LIG 1 5.437 1.208 2.982 0.00 0.00 +0.173 A ATOM 31 C LIG 1 4.619 1.607 1.919 0.00 0.00 +0.171 A ATOM 32 O LIG 1 3.764 2.666 2.172 0.00 0.00 -0.450 OA ATOM 33 C LIG 1 2.632 2.756 1.393 0.00 0.00 +0.156 A ATOM 34 C LIG 1 2.585 3.695 0.356 0.00 0.00 +0.061 A ATOM 35 C LIG 1 1.458 3.781 -0.467 0.00 0.00 +0.022 A ATOM 36 C LIG 1 0.352 2.948 -0.246 0.00 0.00 -0.042 A ATOM 37 C LIG 1 0.381 2.047 0.828 0.00 0.00 +0.022 A ATOM 38 BR LIG 1 4.044 4.854 -0.001 0.00 0.00 -0.046 Br ATOM 39 C LIG 1 1.511 1.956 1.647 0.00 0.00 +0.061 A ATOM 40 BR LIG 1 1.456 0.721 3.089 0.00 0.00 -0.046 Br ATOM 41 BR LIG 1 7.418 -0.458 4.250 0.00 0.00 -0.046 Br ATOM 42 C LIG 1 4.708 0.944 0.690 0.00 0.00 +0.053 A ATOM 43 BR LIG 1 -3.962 -4.762 -1.069 0.00 0.00 -0.046 Br ATOM 44 C LIG 1 -2.201 -2.172 1.719 0.00 0.00 +0.061 A ATOM 45 BR LIG 1 -2.685 -0.778 2.913 0.00 0.00 -0.046 Br ATOM 46 BR LIG 1 -9.020 -1.232 -1.258 0.00 0.00 -0.046 Br ATOM 47 C LIG 1 -4.383 -0.715 -0.725 0.00 0.00 +0.053 A ATOM 48 C LIG 1 -0.859 3.023 -1.151 0.00 0.00 +0.075 C ENDROOT BRANCH 1 50 ATOM 49 O LIG 1 -2.132 5.048 1.173 0.00 0.00 -0.148 OA ATOM 50 N LIG 1 -2.497 4.189 0.362 0.00 0.00 -0.056 NA ENDBRANCH 1 50 BRANCH 25 51 ATOM 51 N LIG 1 4.293 -2.288 -2.359 0.00 0.00 -0.056 NA ATOM 52 O LIG 1 3.304 -1.832 -2.945 0.00 0.00 -0.148 OA ENDBRANCH 25 51 BRANCH 30 53 ATOM 53 O LIG 1 5.363 1.869 4.181 0.00 0.00 -0.503 OA ATOM 54 H LIG 1 4.716 2.590 4.074 0.00 0.00 +0.292 HD ENDBRANCH 30 53 BRANCH 11 55 ATOM 55 O LIG 1 -7.112 -2.736 0.674 0.00 0.00 -0.503 OA ATOM 56 H LIG 1 -6.451 -3.161 1.250 0.00 0.00 +0.292 HD ENDBRANCH 11 55 TORSDOF 4