REMARK Name = BDB024104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.402 0.490 -0.381 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -0.211 0.759 0.262 0.00 0.00 -0.269 N ATOM 3 H LIG 1 -0.231 1.131 1.204 0.00 0.00 +0.156 HD ATOM 4 O LIG 1 -1.501 0.030 -1.519 0.00 0.00 -0.273 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.090 0.544 -0.186 0.00 0.00 +0.125 A ATOM 6 N LIG 1 2.026 0.897 0.717 0.00 0.00 -0.240 NA ATOM 7 C LIG 1 3.328 0.723 0.371 0.00 0.00 +0.121 A ATOM 8 C LIG 1 3.761 0.206 -0.845 0.00 0.00 +0.003 A ATOM 9 C LIG 1 2.767 -0.145 -1.758 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.418 0.023 -1.428 0.00 0.00 +0.044 A BRANCH 8 11 ATOM 11 C LIG 1 5.167 0.045 -1.166 0.00 0.00 +0.021 A ATOM 12 C LIG 1 6.191 -0.059 -0.248 0.00 0.00 +0.117 A ATOM 13 N LIG 1 7.357 -0.211 -0.959 0.00 0.00 -0.263 N ATOM 14 N LIG 1 7.147 -0.187 -2.293 0.00 0.00 -0.178 NA ATOM 15 C LIG 1 5.826 -0.046 -2.411 0.00 0.00 +0.143 A BRANCH 13 16 ATOM 16 C LIG 1 8.722 -0.350 -0.412 0.00 0.00 +0.081 C ATOM 17 C LIG 1 8.757 -1.465 0.653 0.00 0.00 +0.038 C ATOM 18 C LIG 1 9.732 -0.737 -1.520 0.00 0.00 +0.038 C BRANCH 16 19 ATOM 19 C LIG 1 9.170 1.008 0.181 0.00 0.00 +0.185 C BRANCH 19 20 ATOM 20 O LIG 1 8.514 1.309 1.413 0.00 0.00 -0.393 OA ATOM 21 H LIG 1 8.803 2.200 1.678 0.00 0.00 +0.209 HD ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 13 16 ENDBRANCH 8 11 ENDBRANCH 2 5 BRANCH 1 22 ATOM 22 C LIG 1 -2.655 0.908 0.445 0.00 0.00 +0.171 C BRANCH 22 23 ATOM 23 C LIG 1 -2.702 0.391 1.877 0.00 0.00 -0.022 A ATOM 24 C LIG 1 -2.160 -0.852 2.248 0.00 0.00 +0.005 A ATOM 25 C LIG 1 -2.232 -1.294 3.571 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.856 -0.509 4.538 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.417 0.715 4.183 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.345 1.160 2.862 0.00 0.00 +0.005 A ENDBRANCH 22 23 BRANCH 22 29 ATOM 29 N LIG 1 -3.908 0.669 -0.312 0.00 0.00 -0.301 NA ATOM 30 H LIG 1 -3.733 0.964 -1.275 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.339 -0.736 -0.340 0.00 0.00 +0.089 C BRANCH 31 33 ATOM 32 C LIG 1 -5.884 -2.447 -1.376 0.00 0.00 +0.014 C ATOM 33 C LIG 1 -5.513 -0.960 -1.329 0.00 0.00 +0.030 C BRANCH 33 34 ATOM 34 C LIG 1 -6.755 -0.129 -1.031 0.00 0.00 -0.043 A ATOM 35 C LIG 1 -7.325 -0.084 0.250 0.00 0.00 +0.005 A ATOM 36 C LIG 1 -8.470 0.680 0.495 0.00 0.00 +0.019 A ATOM 37 C LIG 1 -9.065 1.405 -0.540 0.00 0.00 +0.052 A ATOM 38 C LIG 1 -8.511 1.362 -1.821 0.00 0.00 +0.019 A ATOM 39 C LIG 1 -7.366 0.599 -2.065 0.00 0.00 +0.005 A BRANCH 37 40 ATOM 40 C LIG 1 -10.238 2.190 -0.288 0.00 0.00 +0.099 C ATOM 41 N LIG 1 -11.188 2.825 -0.085 0.00 0.00 -0.191 NA ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 1 22 TORSDOF 12