REMARK Name = BDB029799 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.790 -0.716 -0.613 0.00 0.00 +0.002 A ATOM 2 C LIG 1 -2.580 -0.008 -0.639 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.385 -0.636 -1.028 0.00 0.00 +0.075 A ATOM 4 C LIG 1 -1.414 -1.978 -1.404 0.00 0.00 +0.154 A ATOM 5 F LIG 1 -0.284 -2.603 -1.774 0.00 0.00 -0.203 F ATOM 6 C LIG 1 -2.616 -2.685 -1.394 0.00 0.00 +0.077 A ATOM 7 CL LIG 1 -2.656 -4.342 -1.861 0.00 0.00 -0.081 Cl ATOM 8 C LIG 1 -3.801 -2.059 -1.002 0.00 0.00 +0.033 A ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -7.151 1.924 2.022 0.00 0.00 +0.086 C ATOM 10 C LIG 1 -6.547 1.105 0.940 0.00 0.00 +0.107 A ATOM 11 N LIG 1 -5.258 0.616 0.970 0.00 0.00 -0.331 N ATOM 12 C LIG 1 -4.333 0.762 2.071 0.00 0.00 +0.150 C ATOM 13 C LIG 1 -5.030 -0.061 -0.213 0.00 0.00 +0.068 A ATOM 14 C LIG 1 -6.239 0.022 -0.879 0.00 0.00 +0.139 A ATOM 15 N LIG 1 -7.157 0.741 -0.168 0.00 0.00 -0.240 NA ENDBRANCH 1 13 BRANCH 3 16 ATOM 16 C LIG 1 -0.136 0.168 -1.011 0.00 0.00 +0.262 C ATOM 17 N LIG 1 1.033 -0.436 -1.438 0.00 0.00 -0.228 N ATOM 18 H LIG 1 1.106 -1.457 -1.479 0.00 0.00 +0.171 HD ATOM 19 O LIG 1 -0.149 1.331 -0.610 0.00 0.00 -0.269 OA BRANCH 17 20 ATOM 20 N LIG 1 2.331 0.282 -1.034 0.00 0.00 -0.112 NA ATOM 21 H LIG 1 2.104 1.227 -0.679 0.00 0.00 +0.171 HD BRANCH 20 22 ATOM 22 S LIG 1 3.221 -0.556 0.162 0.00 0.00 +0.047 S ATOM 23 O LIG 1 2.961 -1.966 -0.047 0.00 0.00 -0.157 OA ATOM 24 O LIG 1 2.931 0.088 1.423 0.00 0.00 -0.157 OA BRANCH 22 25 ATOM 25 C LIG 1 4.908 -0.192 -0.337 0.00 0.00 +0.154 C ATOM 26 C LIG 1 5.894 -0.920 0.579 0.00 0.00 +0.056 C ATOM 27 C LIG 1 7.322 -0.541 0.225 0.00 0.00 +0.161 C ATOM 28 O LIG 1 7.490 0.873 0.283 0.00 0.00 -0.380 OA ATOM 29 C LIG 1 6.663 1.562 -0.651 0.00 0.00 +0.161 C ATOM 30 C LIG 1 5.194 1.309 -0.350 0.00 0.00 +0.056 C ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 3 16 TORSDOF 5