REMARK Name = BDB018045 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.916 -0.818 -0.869 0.00 0.00 -0.275 NA ATOM 2 C LIG 1 -0.505 -2.212 -1.175 0.00 0.00 +0.136 C ATOM 3 C LIG 1 -1.458 -3.245 -0.639 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -1.917 -4.040 -1.683 0.00 0.00 +0.132 A ATOM 5 N LIG 1 -2.771 -5.056 -1.570 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 -3.184 -5.288 -0.304 0.00 0.00 +0.131 A ATOM 7 C LIG 1 -2.793 -4.555 0.818 0.00 0.00 +0.040 A ATOM 8 CL LIG 1 -4.280 -6.599 -0.146 0.00 0.00 -0.062 Cl ATOM 9 N LIG 1 -1.378 -3.616 -2.882 0.00 0.00 -0.268 N ATOM 10 H LIG 1 -1.595 -4.047 -3.767 0.00 0.00 +0.156 HD ATOM 11 C LIG 1 -1.904 -3.495 0.645 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -0.535 -2.530 -2.710 0.00 0.00 +0.244 C ATOM 13 O LIG 1 0.044 -1.930 -3.602 0.00 0.00 -0.273 OA ATOM 14 C LIG 1 0.917 -2.279 -0.576 0.00 0.00 +0.069 C ATOM 15 C LIG 1 1.494 -0.918 -0.974 0.00 0.00 +0.104 C ATOM 16 C LIG 1 2.432 -0.336 0.051 0.00 0.00 +0.225 C ATOM 17 O LIG 1 3.526 -0.832 0.279 0.00 0.00 -0.275 OA ATOM 18 N LIG 1 1.833 0.777 0.642 0.00 0.00 -0.270 N ATOM 19 C LIG 1 0.488 0.981 0.156 0.00 0.00 +0.133 C ATOM 20 C LIG 1 0.292 0.023 -1.017 0.00 0.00 +0.088 C ENDROOT BRANCH 14 21 ATOM 21 C LIG 1 1.737 -3.507 -0.932 0.00 0.00 -0.004 A ATOM 22 C LIG 1 1.737 -4.604 -0.053 0.00 0.00 +0.145 A ATOM 23 F LIG 1 1.019 -4.529 1.080 0.00 0.00 -0.204 F ATOM 24 C LIG 1 2.455 -5.766 -0.336 0.00 0.00 +0.076 A ATOM 25 CL LIG 1 2.428 -7.100 0.754 0.00 0.00 -0.081 Cl ATOM 26 C LIG 1 3.194 -5.857 -1.511 0.00 0.00 +0.023 A ATOM 27 C LIG 1 3.208 -4.783 -2.399 0.00 0.00 +0.002 A ATOM 28 C LIG 1 2.486 -3.619 -2.114 0.00 0.00 +0.007 A ENDBRANCH 14 21 BRANCH 18 29 ATOM 29 C LIG 1 2.390 1.596 1.667 0.00 0.00 +0.036 A ATOM 30 C LIG 1 3.702 1.422 2.129 0.00 0.00 +0.024 A ATOM 31 C LIG 1 4.236 2.239 3.136 0.00 0.00 +0.017 A ATOM 32 C LIG 1 3.466 3.254 3.706 0.00 0.00 +0.059 A ATOM 33 C LIG 1 2.158 3.446 3.258 0.00 0.00 +0.017 A ATOM 34 C LIG 1 1.631 2.626 2.251 0.00 0.00 +0.024 A BRANCH 32 35 ATOM 35 C LIG 1 4.072 4.093 4.767 0.00 0.00 +0.337 C ATOM 36 O LIG 1 5.203 3.989 5.204 0.00 0.00 -0.245 OA BRANCH 35 37 ATOM 37 O LIG 1 3.227 5.029 5.237 0.00 0.00 -0.477 OA ATOM 38 H LIG 1 3.756 5.495 5.918 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 32 35 ENDBRANCH 18 29 BRANCH 1 39 ATOM 39 C LIG 1 -2.073 -0.314 -1.618 0.00 0.00 +0.121 C BRANCH 39 42 ATOM 40 C LIG 1 -2.900 3.388 -1.108 0.00 0.00 +0.121 A ATOM 41 C LIG 1 -2.437 2.194 -1.671 0.00 0.00 +0.050 A ATOM 42 C LIG 1 -2.614 0.966 -1.017 0.00 0.00 -0.030 A ATOM 43 C LIG 1 -3.270 0.948 0.219 0.00 0.00 +0.005 A ATOM 44 C LIG 1 -3.734 2.134 0.786 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -3.548 3.352 0.126 0.00 0.00 +0.045 A BRANCH 40 46 ATOM 46 O LIG 1 -2.637 4.501 -1.855 0.00 0.00 -0.492 OA BRANCH 46 48 ATOM 47 C LIG 1 -2.227 6.471 -0.503 0.00 0.00 +0.048 C ATOM 48 C LIG 1 -3.181 5.754 -1.443 0.00 0.00 +0.225 C ENDBRANCH 46 48 ENDBRANCH 40 46 ENDBRANCH 39 42 ENDBRANCH 1 39 TORSDOF 8