REMARK Name = BDB009887 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.050 -0.281 -0.902 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.022 0.384 -0.125 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.430 -0.275 -0.273 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.432 -1.341 -1.372 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.313 -2.376 -1.156 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.323 -3.347 -2.360 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.039 -1.649 -1.177 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.079 -2.261 -1.431 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 9 ATOM 9 C LIG 1 -3.534 0.754 -0.501 0.00 0.00 -0.038 A ATOM 10 C LIG 1 -4.527 0.943 0.477 0.00 0.00 +0.024 A ATOM 11 C LIG 1 -5.539 1.889 0.290 0.00 0.00 +0.044 A ATOM 12 CL LIG 1 -6.736 2.104 1.508 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 -5.585 2.659 -0.865 0.00 0.00 +0.058 A ATOM 14 C LIG 1 -4.608 2.474 -1.832 0.00 0.00 +0.125 A ATOM 15 F LIG 1 -4.638 3.212 -2.949 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.589 1.538 -1.664 0.00 0.00 +0.042 A ENDBRANCH 3 9 BRANCH 2 17 ATOM 17 C LIG 1 -0.680 0.564 1.356 0.00 0.00 -0.026 A ATOM 18 C LIG 1 0.035 -0.393 2.096 0.00 0.00 +0.007 A ATOM 19 C LIG 1 0.301 -0.199 3.454 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -0.150 0.953 4.092 0.00 0.00 +0.041 A ATOM 21 CL LIG 1 0.178 1.188 5.764 0.00 0.00 -0.084 Cl ATOM 22 C LIG 1 -0.867 1.911 3.384 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -1.134 1.715 2.026 0.00 0.00 +0.007 A ENDBRANCH 2 17 BRANCH 1 24 ATOM 24 C LIG 1 1.300 0.462 -1.264 0.00 0.00 +0.092 C BRANCH 24 26 ATOM 25 C LIG 1 1.070 3.060 -1.004 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.056 1.844 -1.919 0.00 0.00 +0.020 C ENDBRANCH 24 26 BRANCH 24 27 ATOM 27 C LIG 1 2.370 0.433 -0.145 0.00 0.00 +0.131 C BRANCH 27 28 ATOM 28 N LIG 1 3.723 0.827 -0.630 0.00 0.00 -0.182 NA ATOM 29 C LIG 1 4.320 -0.101 -1.612 0.00 0.00 +0.131 C BRANCH 28 30 ATOM 30 S LIG 1 4.747 1.594 0.475 0.00 0.00 +0.031 S ATOM 31 O LIG 1 3.979 2.643 1.116 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 5.990 1.906 -0.197 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 5.063 0.350 1.726 0.00 0.00 +0.182 C ATOM 34 C LIG 1 5.868 -0.836 1.246 0.00 0.00 +0.029 C ENDBRANCH 30 33 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 1 24 BRANCH 5 35 ATOM 35 C LIG 1 -1.399 -3.181 0.159 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 C LIG 1 -2.581 -4.107 0.257 0.00 0.00 +0.306 C ATOM 37 O LIG 1 -3.719 -3.884 -0.116 0.00 0.00 -0.251 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.277 -5.262 0.878 0.00 0.00 -0.481 OA ATOM 39 H LIG 1 -3.120 -5.764 0.891 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11