REMARK Name = BDB013331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.537 -0.541 -0.151 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.835 -0.473 0.416 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.904 -0.981 -0.595 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.617 -0.590 -2.055 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.449 0.386 -2.279 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.801 1.841 -1.921 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.770 -0.045 -1.439 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.899 0.108 -1.903 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.023 -1.191 1.759 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.348 -0.449 2.908 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.543 -1.086 4.136 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.415 -2.470 4.229 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.656 -3.251 5.742 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.093 -3.224 3.104 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.899 -2.589 1.875 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.332 -0.627 -0.179 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.221 -1.654 0.182 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.524 -1.357 0.583 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.593 -2.631 1.026 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.965 -0.038 0.629 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.095 0.990 0.272 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.788 0.698 -0.127 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.712 -0.753 0.765 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 3.687 -2.319 1.191 0.00 0.00 +0.006 C ATOM 25 C LIG 1 2.822 -1.631 0.141 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.216 0.542 1.460 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.069 1.377 0.594 0.00 0.00 -0.179 NA ATOM 28 S LIG 1 4.669 1.671 1.113 0.00 0.00 +0.032 S ATOM 29 O LIG 1 5.504 0.569 0.703 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 4.601 2.128 2.485 0.00 0.00 -0.158 OA ATOM 31 C LIG 1 4.910 3.097 0.059 0.00 0.00 +0.186 C ATOM 32 C LIG 1 3.614 3.248 -0.733 0.00 0.00 +0.041 C ATOM 33 C LIG 1 2.499 2.650 0.124 0.00 0.00 +0.111 C ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -0.011 0.325 -3.776 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -1.103 0.585 -4.781 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -2.077 1.304 -4.647 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -0.886 -0.059 -5.944 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -1.635 0.209 -6.517 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9