REMARK Name = BDB037513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.503 -2.907 0.330 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.214 -2.682 -0.188 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.726 -1.445 -0.566 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.666 -1.624 -0.809 0.00 0.00 +0.153 A ATOM 5 N LIG 1 1.015 -2.887 -0.499 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.594 -0.234 -0.630 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.069 -0.684 -0.731 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.155 -3.564 -0.364 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -3.392 -1.810 0.282 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.419 -1.750 0.967 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.282 0.629 0.594 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.014 1.998 0.387 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.751 2.853 1.458 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.760 2.350 2.750 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.507 3.167 3.780 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.030 1.009 2.989 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.292 0.152 1.917 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.149 -4.973 -0.552 0.00 0.00 +0.067 A ATOM 19 C LIG 1 1.022 -5.699 -0.294 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.048 -7.081 -0.494 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -0.085 -7.738 -0.971 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -1.240 -7.015 -1.264 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.272 -5.632 -1.065 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 1.642 -0.584 -1.224 0.00 0.00 +0.268 C ATOM 25 N LIG 1 2.944 -0.950 -1.596 0.00 0.00 -0.283 N ATOM 26 C LIG 1 3.329 -2.294 -2.004 0.00 0.00 +0.133 C ATOM 27 O LIG 1 1.315 0.603 -1.224 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 3.985 0.096 -1.670 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 3.776 1.018 -2.812 0.00 0.00 +0.085 C ATOM 30 N LIG 1 3.676 1.737 -3.719 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 4.167 0.849 -0.336 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 5.428 1.729 -0.334 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 N LIG 1 5.648 2.286 1.001 0.00 0.00 -0.292 NA ATOM 34 C LIG 1 6.782 3.196 1.110 0.00 0.00 +0.070 C ATOM 35 C LIG 1 8.022 2.644 1.750 0.00 0.00 +0.184 C ATOM 36 O LIG 1 8.841 3.233 0.692 0.00 0.00 -0.376 OA ATOM 37 C LIG 1 7.640 3.623 -0.046 0.00 0.00 +0.184 C ATOM 38 C LIG 1 5.960 4.211 1.854 0.00 0.00 +0.042 C ATOM 39 C LIG 1 4.751 3.458 1.246 0.00 0.00 +0.087 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 40 ATOM 40 N LIG 1 -4.037 0.400 -0.558 0.00 0.00 -0.299 N ATOM 41 H LIG 1 -4.724 0.268 0.177 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -4.186 1.389 -1.498 0.00 0.00 +0.245 C ATOM 43 O LIG 1 -3.524 1.430 -2.529 0.00 0.00 -0.270 OA BRANCH 42 44 ATOM 44 C LIG 1 -5.222 2.421 -1.220 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -5.598 2.762 0.086 0.00 0.00 +0.025 A ATOM 46 C LIG 1 -6.579 3.744 0.312 0.00 0.00 +0.056 A ATOM 47 C LIG 1 -7.158 4.394 -0.789 0.00 0.00 +0.012 A ATOM 48 C LIG 1 -6.772 4.067 -2.090 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -5.804 3.087 -2.305 0.00 0.00 +0.013 A BRANCH 46 50 ATOM 50 C LIG 1 -6.967 4.127 1.720 0.00 0.00 +0.417 C ATOM 51 F LIG 1 -6.881 3.086 2.594 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -8.245 4.586 1.816 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -6.175 5.109 2.228 0.00 0.00 -0.166 F ENDBRANCH 46 50 ENDBRANCH 42 44 ENDBRANCH 7 40 BRANCH 1 55 ATOM 54 C LIG 1 -4.043 -4.787 0.957 0.00 0.00 +0.025 C ATOM 55 C LIG 1 -2.810 -3.962 1.307 0.00 0.00 +0.112 C ENDBRANCH 1 55 TORSDOF 12