REMARK Name = BDB009588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.476 0.590 0.364 0.00 0.00 +0.084 C ATOM 2 C LIG 1 -0.290 1.680 1.098 0.00 0.00 +0.220 C ATOM 3 O LIG 1 0.281 2.645 1.601 0.00 0.00 -0.275 OA ATOM 4 N LIG 1 -1.679 1.510 1.116 0.00 0.00 -0.293 N ATOM 5 C LIG 1 -2.284 0.383 0.367 0.00 0.00 +0.114 C ATOM 6 C LIG 1 -1.521 -0.969 0.594 0.00 0.00 +0.045 C ATOM 7 C LIG 1 -0.017 -0.765 0.870 0.00 0.00 +0.023 C ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -3.774 0.175 0.657 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -4.706 0.218 -0.393 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -6.064 -0.001 -0.150 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -6.502 -0.267 1.145 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -8.175 -0.535 1.444 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -5.594 -0.319 2.200 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -4.236 -0.102 1.957 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -1.784 -1.950 -0.548 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -2.760 -2.950 -0.387 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -3.044 -3.841 -1.423 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -4.248 -5.050 -1.202 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -2.363 -3.756 -2.633 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -1.393 -2.771 -2.808 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -1.109 -1.873 -1.776 0.00 0.00 +0.004 A ENDBRANCH 6 15 BRANCH 1 22 ATOM 22 C LIG 1 1.990 0.749 0.559 0.00 0.00 +0.108 C BRANCH 22 25 ATOM 23 N LIG 1 4.139 0.030 -0.269 0.00 0.00 -0.305 N ATOM 24 H LIG 1 4.526 0.567 0.503 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 2.785 0.002 -0.491 0.00 0.00 +0.214 C ATOM 26 O LIG 1 2.280 -0.567 -1.454 0.00 0.00 -0.276 OA BRANCH 23 27 ATOM 27 C LIG 1 5.071 -0.601 -1.188 0.00 0.00 +0.224 C BRANCH 27 28 ATOM 28 C LIG 1 6.497 -0.445 -0.687 0.00 0.00 +0.324 C ATOM 29 O LIG 1 6.810 0.180 0.320 0.00 0.00 -0.249 OA BRANCH 28 30 ATOM 30 O LIG 1 7.360 -1.089 -1.520 0.00 0.00 -0.464 OA BRANCH 30 32 ATOM 31 C LIG 1 9.101 -2.120 -0.189 0.00 0.00 +0.048 C ATOM 32 C LIG 1 8.749 -1.012 -1.164 0.00 0.00 +0.229 C ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 4 33 ATOM 33 C LIG 1 -2.467 2.709 1.423 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 C LIG 1 -2.789 3.482 0.175 0.00 0.00 +0.006 C ATOM 35 C LIG 1 -2.986 4.976 0.243 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -1.780 4.410 -0.453 0.00 0.00 +0.005 C ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 10