REMARK Name = BDB019542 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.108 0.046 1.344 0.00 0.00 -0.304 N ATOM 2 H LIG 1 -0.549 -0.103 2.172 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -0.469 0.140 0.129 0.00 0.00 +0.245 C ATOM 4 O LIG 1 -1.035 0.128 -0.956 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.015 0.226 0.179 0.00 0.00 +0.038 A ATOM 6 C LIG 1 1.748 -0.349 -0.871 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.151 -0.305 -0.877 0.00 0.00 -0.026 A ATOM 8 C LIG 1 3.806 0.323 0.195 0.00 0.00 +0.025 A ATOM 9 C LIG 1 3.071 0.913 1.226 0.00 0.00 +0.042 A ATOM 10 CL LIG 1 3.896 1.696 2.518 0.00 0.00 -0.084 Cl ATOM 11 C LIG 1 1.679 0.874 1.224 0.00 0.00 +0.033 A BRANCH 7 12 ATOM 12 C LIG 1 3.923 -0.962 -1.997 0.00 0.00 +0.158 C BRANCH 12 13 ATOM 13 N LIG 1 4.845 -0.045 -2.645 0.00 0.00 -0.332 N ATOM 14 C LIG 1 6.208 -0.087 -2.552 0.00 0.00 +0.199 A ATOM 15 N LIG 1 6.765 0.863 -3.268 0.00 0.00 -0.244 NA ATOM 16 C LIG 1 5.722 1.531 -3.860 0.00 0.00 +0.130 A ATOM 17 C LIG 1 4.517 0.977 -3.494 0.00 0.00 +0.107 A ENDBRANCH 12 13 ENDBRANCH 7 12 ENDBRANCH 3 5 BRANCH 1 18 ATOM 18 C LIG 1 -2.545 -0.163 1.512 0.00 0.00 +0.114 C BRANCH 18 19 ATOM 19 C LIG 1 -2.901 -1.614 1.210 0.00 0.00 -0.025 A ATOM 20 C LIG 1 -3.234 -2.048 -0.083 0.00 0.00 +0.025 A ATOM 21 C LIG 1 -3.540 -3.389 -0.323 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.960 -3.898 -1.913 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.510 -4.319 0.711 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.165 -3.908 1.997 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.860 -2.567 2.244 0.00 0.00 +0.005 A ENDBRANCH 18 19 BRANCH 18 26 ATOM 26 C LIG 1 -3.436 0.864 0.798 0.00 0.00 +0.147 C BRANCH 26 27 ATOM 27 C LIG 1 -3.304 2.232 1.418 0.00 0.00 +0.309 C ATOM 28 O LIG 1 -2.705 2.494 2.453 0.00 0.00 -0.251 OA BRANCH 27 30 ATOM 29 C LIG 1 -3.991 4.466 1.186 0.00 0.00 +0.280 C ATOM 30 O LIG 1 -3.995 3.135 0.667 0.00 0.00 -0.468 OA ENDBRANCH 27 30 ENDBRANCH 26 27 ENDBRANCH 18 26 ENDBRANCH 1 18 TORSDOF 8