REMARK Name = BDB031911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.471 -2.429 1.227 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -3.676 -3.381 0.560 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -2.306 -3.131 0.418 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -1.684 -1.993 0.913 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.305 -2.133 0.553 0.00 0.00 +0.152 A ATOM 6 N LIG 1 -0.099 -3.273 -0.113 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 -2.467 -1.046 1.597 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -1.307 -3.849 -0.174 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -1.387 -4.745 -0.642 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -3.843 -1.284 1.747 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.785 0.994 -1.679 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -5.775 -0.257 -1.042 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -6.713 -0.529 -0.058 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -6.992 -1.730 0.801 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -5.954 -2.645 1.419 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -8.204 -1.327 1.610 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -8.524 -0.032 1.246 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -9.305 0.468 1.641 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -8.774 -2.031 2.427 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -6.827 -3.128 0.278 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -7.661 0.453 0.261 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -7.703 1.692 -0.343 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -6.745 1.960 -1.326 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -4.753 2.400 -3.300 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.811 1.148 -2.628 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 0.613 -1.191 0.877 0.00 0.00 -0.293 N ATOM 27 H LIG 1 0.291 -0.364 1.375 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 2.004 -1.104 0.654 0.00 0.00 +0.095 A ATOM 29 C LIG 1 2.711 0.034 1.090 0.00 0.00 +0.237 A ATOM 30 N LIG 1 4.037 0.245 0.925 0.00 0.00 -0.207 NA ATOM 31 C LIG 1 4.725 -0.735 0.291 0.00 0.00 +0.129 A ATOM 32 C LIG 1 4.133 -1.910 -0.161 0.00 0.00 +0.035 A ATOM 33 C LIG 1 2.760 -2.086 0.017 0.00 0.00 +0.031 A BRANCH 31 34 ATOM 34 C LIG 1 6.208 -0.575 0.128 0.00 0.00 +0.265 C ATOM 35 N LIG 1 6.780 0.689 -0.059 0.00 0.00 -0.291 N ATOM 36 C LIG 1 6.036 1.959 -0.077 0.00 0.00 +0.139 C ATOM 37 C LIG 1 6.832 3.096 -0.752 0.00 0.00 +0.136 C ATOM 38 O LIG 1 8.110 3.216 -0.094 0.00 0.00 -0.370 OA ATOM 39 C LIG 1 8.822 2.050 -0.567 0.00 0.00 +0.136 C ATOM 40 C LIG 1 8.550 2.055 -2.067 0.00 0.00 +0.036 C ATOM 41 C LIG 1 7.207 2.763 -2.193 0.00 0.00 +0.036 C ATOM 42 C LIG 1 8.234 0.808 0.129 0.00 0.00 +0.139 C ATOM 43 O LIG 1 6.898 -1.597 0.147 0.00 0.00 -0.268 OA ENDBRANCH 31 34 BRANCH 29 44 ATOM 44 O LIG 1 1.947 1.004 1.732 0.00 0.00 -0.478 OA ATOM 45 C LIG 1 2.726 2.078 2.247 0.00 0.00 +0.279 C ENDBRANCH 29 44 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6