REMARK Name = BDB001276 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.353 -0.060 1.656 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -0.740 -0.744 2.723 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -1.381 -1.853 3.296 0.00 0.00 +0.019 A ATOM 4 C LIG 1 -2.611 -2.297 2.810 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -3.226 -1.636 1.745 0.00 0.00 -0.007 A ATOM 6 C LIG 1 -2.594 -0.511 1.184 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -0.698 1.038 1.157 0.00 0.00 -0.478 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.147 1.551 -0.096 0.00 0.00 +0.317 C BRANCH 8 10 ATOM 9 C LIG 1 0.491 3.480 -0.952 0.00 0.00 -0.099 C ATOM 10 C LIG 1 -0.233 2.607 -0.554 0.00 0.00 -0.061 C BRANCH 9 12 ATOM 11 C LIG 1 0.588 5.583 -2.236 0.00 0.00 +0.017 C ATOM 12 C LIG 1 1.369 4.551 -1.441 0.00 0.00 +0.085 C ENDBRANCH 9 12 ENDBRANCH 8 10 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 13 ATOM 13 S LIG 1 0.838 -0.273 3.434 0.00 0.00 -0.086 S BRANCH 13 14 ATOM 14 C LIG 1 1.966 -0.410 2.047 0.00 0.00 +0.016 A ATOM 15 C LIG 1 2.951 0.561 1.785 0.00 0.00 -0.027 A ATOM 16 C LIG 1 3.158 1.791 2.643 0.00 0.00 +0.036 C ATOM 17 C LIG 1 3.436 3.043 1.809 0.00 0.00 +0.005 C ATOM 18 C LIG 1 4.362 2.822 0.612 0.00 0.00 +0.005 C ATOM 19 C LIG 1 4.943 1.414 0.527 0.00 0.00 +0.039 C ATOM 20 C LIG 1 3.863 0.370 0.712 0.00 0.00 -0.001 A ATOM 21 C LIG 1 3.786 -0.777 -0.096 0.00 0.00 +0.125 A ATOM 22 C LIG 1 2.804 -1.729 0.170 0.00 0.00 +0.047 A ATOM 23 C LIG 1 1.914 -1.550 1.233 0.00 0.00 +0.019 A BRANCH 21 24 ATOM 24 O LIG 1 4.716 -0.878 -1.097 0.00 0.00 -0.481 OA BRANCH 24 25 ATOM 25 C LIG 1 4.604 -1.996 -1.983 0.00 0.00 +0.349 C BRANCH 25 26 ATOM 26 C LIG 1 5.683 -1.879 -3.047 0.00 0.00 +0.343 C ATOM 27 O LIG 1 5.841 -2.687 -3.951 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 6.466 -0.782 -2.902 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 6.166 -0.274 -2.115 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 30 ATOM 30 C LIG 1 -4.574 -2.089 1.232 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 O LIG 1 -4.499 -2.237 -0.186 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 -5.640 -2.615 -0.837 0.00 0.00 +0.121 A ATOM 33 C LIG 1 -6.882 -2.859 -0.247 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -7.972 -3.240 -1.038 0.00 0.00 +0.023 A ATOM 35 C LIG 1 -7.819 -3.376 -2.417 0.00 0.00 +0.041 A ATOM 36 CL LIG 1 -9.162 -3.844 -3.384 0.00 0.00 -0.084 Cl ATOM 37 C LIG 1 -6.585 -3.135 -3.013 0.00 0.00 +0.023 A ATOM 38 C LIG 1 -5.500 -2.755 -2.221 0.00 0.00 +0.047 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13