REMARK Name = BDB005288 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.543 1.165 0.138 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.365 0.328 -0.520 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.594 0.785 -0.160 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -3.017 0.450 -0.370 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.642 1.577 0.391 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.679 2.418 1.023 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.858 3.393 1.736 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.405 1.878 0.618 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -0.090 2.140 0.788 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -5.043 1.654 0.649 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -6.029 1.371 -0.322 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -5.738 1.148 -1.780 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -7.388 1.359 0.056 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.779 1.670 1.356 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.814 2.003 2.294 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -7.288 2.395 3.901 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.463 2.001 1.947 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.367 -0.931 0.158 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.299 -1.238 1.530 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.603 -2.521 1.993 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.972 -3.513 1.089 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -4.341 -5.094 1.656 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.038 -3.234 -0.273 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.735 -1.951 -0.737 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 2.716 0.126 0.836 0.00 0.00 +0.230 A ATOM 26 C LIG 1 1.991 1.048 0.110 0.00 0.00 +0.097 A ATOM 27 C LIG 1 2.763 1.925 -0.615 0.00 0.00 +0.131 A ATOM 28 N LIG 1 4.109 1.860 -0.691 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 4.722 0.904 0.025 0.00 0.00 +0.221 A ATOM 30 N LIG 1 4.061 0.019 0.789 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 6.114 0.822 -0.027 0.00 0.00 -0.294 N ATOM 32 C LIG 1 6.941 1.294 -1.093 0.00 0.00 +0.144 C ATOM 33 C LIG 1 8.037 0.322 -0.591 0.00 0.00 +0.095 C ATOM 34 C LIG 1 8.649 -0.554 -1.673 0.00 0.00 +0.044 C ATOM 35 C LIG 1 6.894 -0.348 0.211 0.00 0.00 +0.144 C BRANCH 33 36 ATOM 36 O LIG 1 9.106 0.927 0.184 0.00 0.00 -0.386 OA ATOM 37 H LIG 1 9.441 0.216 0.756 0.00 0.00 +0.210 HD ENDBRANCH 33 36 ENDBRANCH 29 31 BRANCH 25 39 ATOM 38 C LIG 1 2.840 -1.505 2.520 0.00 0.00 +0.279 C ATOM 39 O LIG 1 2.011 -0.757 1.637 0.00 0.00 -0.479 OA ENDBRANCH 25 39 ENDBRANCH 1 26 BRANCH 2 40 ATOM 40 C LIG 1 -0.129 -0.765 -1.457 0.00 0.00 +0.083 C ATOM 41 C LIG 1 0.812 -0.405 -2.608 0.00 0.00 +0.030 C ATOM 42 C LIG 1 0.283 -2.066 -0.775 0.00 0.00 +0.030 C ENDBRANCH 2 40 TORSDOF 7