REMARK Name = BDB001234 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.128 1.922 2.251 0.00 0.00 +0.047 C ATOM 2 C LIG 1 -2.570 1.014 1.193 0.00 0.00 -0.008 A ATOM 3 C LIG 1 -3.237 -0.157 0.811 0.00 0.00 +0.125 A ATOM 4 C LIG 1 -2.694 -1.000 -0.157 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -1.504 -0.652 -0.797 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -0.840 0.529 -0.456 0.00 0.00 +0.009 A ATOM 7 C LIG 1 -1.383 1.362 0.529 0.00 0.00 +0.021 A ENDROOT BRANCH 3 8 ATOM 8 O LIG 1 -4.394 -0.510 1.447 0.00 0.00 -0.475 OA BRANCH 8 9 ATOM 9 C LIG 1 -5.598 -0.268 0.698 0.00 0.00 +0.200 C ATOM 10 C LIG 1 -6.154 -1.629 0.248 0.00 0.00 +0.067 C ATOM 11 C LIG 1 -6.595 0.314 1.719 0.00 0.00 +0.067 C BRANCH 9 12 ATOM 12 C LIG 1 -5.549 0.739 -0.484 0.00 0.00 +0.348 C ATOM 13 O LIG 1 -5.556 1.959 -0.400 0.00 0.00 -0.247 OA BRANCH 12 14 ATOM 14 O LIG 1 -5.461 0.163 -1.701 0.00 0.00 -0.478 OA ATOM 15 H LIG 1 -5.371 0.925 -2.313 0.00 0.00 +0.295 HD ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 6 16 ATOM 16 S LIG 1 0.668 0.949 -1.309 0.00 0.00 -0.118 S BRANCH 16 17 ATOM 17 C LIG 1 1.809 1.056 0.113 0.00 0.00 +0.138 C BRANCH 17 18 ATOM 18 C LIG 1 3.223 1.204 -0.337 0.00 0.00 +0.109 A ATOM 19 S LIG 1 3.859 2.714 -0.843 0.00 0.00 +0.030 S ATOM 20 N LIG 1 5.379 2.097 -1.121 0.00 0.00 -0.189 NA ATOM 21 C LIG 1 5.343 0.791 -0.825 0.00 0.00 +0.169 A ATOM 22 N LIG 1 4.135 0.253 -0.365 0.00 0.00 -0.222 NA BRANCH 21 23 ATOM 23 C LIG 1 6.524 -0.071 -0.957 0.00 0.00 +0.020 A ATOM 24 C LIG 1 7.749 0.440 -1.418 0.00 0.00 +0.013 A ATOM 25 C LIG 1 8.870 -0.389 -1.536 0.00 0.00 +0.021 A ATOM 26 C LIG 1 8.775 -1.736 -1.195 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 10.154 -2.755 -1.339 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 7.569 -2.262 -0.738 0.00 0.00 +0.021 A ATOM 29 C LIG 1 6.449 -1.433 -0.620 0.00 0.00 +0.013 A ENDBRANCH 21 23 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 6 16 TORSDOF 8