REMARK Name = BDB019204 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.465 0.106 -0.177 0.00 0.00 +0.135 A ATOM 2 C LIG 1 5.442 -0.332 -1.550 0.00 0.00 +0.102 A ATOM 3 C LIG 1 4.259 -0.391 -2.332 0.00 0.00 +0.048 A ATOM 4 C LIG 1 3.106 0.006 -1.639 0.00 0.00 +0.094 A ATOM 5 C LIG 1 3.187 0.429 -0.245 0.00 0.00 +0.026 A ATOM 6 C LIG 1 1.916 0.735 0.126 0.00 0.00 +0.049 A ATOM 7 C LIG 1 1.086 1.209 1.244 0.00 0.00 +0.076 C ATOM 8 C LIG 1 -0.326 1.396 0.585 0.00 0.00 +0.089 C ATOM 9 N LIG 1 -1.390 0.668 1.308 0.00 0.00 -0.279 NA ATOM 10 C LIG 1 -2.198 -0.030 0.266 0.00 0.00 +0.135 C ATOM 11 C LIG 1 -3.046 -1.149 0.825 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.390 -0.903 0.532 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.402 -1.757 0.918 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -5.031 -2.900 1.627 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -3.685 -3.163 1.936 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.247 -4.006 2.142 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -4.524 0.290 -0.163 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -5.394 0.693 -0.479 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.677 -2.280 1.536 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -1.137 -0.473 -0.766 0.00 0.00 +0.082 C ATOM 21 C LIG 1 -3.291 0.900 -0.372 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -3.114 1.970 -0.935 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.240 0.765 -0.839 0.00 0.00 +0.135 C ATOM 24 N LIG 1 1.170 0.486 -0.974 0.00 0.00 -0.262 N ATOM 25 N LIG 1 1.824 0.079 -2.060 0.00 0.00 -0.171 NA ATOM 26 C LIG 1 4.319 0.499 0.552 0.00 0.00 +0.058 A ENDROOT BRANCH 20 27 ATOM 27 C LIG 1 -1.658 -1.023 -2.084 0.00 0.00 -0.003 A ATOM 28 C LIG 1 -1.815 -2.413 -2.226 0.00 0.00 +0.145 A ATOM 29 F LIG 1 -1.493 -3.213 -1.197 0.00 0.00 -0.204 F ATOM 30 C LIG 1 -2.301 -2.976 -3.407 0.00 0.00 +0.076 A ATOM 31 CL LIG 1 -2.496 -4.681 -3.551 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 -2.639 -2.156 -4.480 0.00 0.00 +0.023 A ATOM 33 C LIG 1 -2.491 -0.775 -4.363 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -2.008 -0.212 -3.176 0.00 0.00 +0.007 A ENDBRANCH 20 27 BRANCH 1 36 ATOM 35 C LIG 1 7.116 1.353 0.874 0.00 0.00 +0.277 C ATOM 36 O LIG 1 6.664 0.048 0.506 0.00 0.00 -0.494 OA ENDBRANCH 1 36 BRANCH 2 37 ATOM 37 C LIG 1 6.718 -0.705 -2.208 0.00 0.00 +0.340 C ATOM 38 O LIG 1 7.812 -0.200 -2.043 0.00 0.00 -0.245 OA BRANCH 37 39 ATOM 39 O LIG 1 6.545 -1.732 -3.062 0.00 0.00 -0.477 OA ATOM 40 H LIG 1 7.449 -1.915 -3.393 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 2 37 BRANCH 9 41 ATOM 41 C LIG 1 -2.157 1.503 2.235 0.00 0.00 +0.089 C BRANCH 41 42 ATOM 42 C LIG 1 -1.304 1.880 3.411 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -0.660 3.242 3.507 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -1.812 2.895 4.405 0.00 0.00 +0.005 C ENDBRANCH 41 42 ENDBRANCH 9 41 TORSDOF 6