REMARK Name = BDB013505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.165 0.639 3.894 0.00 0.00 +0.044 C ATOM 2 C LIG 1 0.039 0.870 2.923 0.00 0.00 -0.046 A ATOM 3 C LIG 1 0.232 0.817 1.528 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.864 1.073 0.679 0.00 0.00 +0.009 A ATOM 5 C LIG 1 -2.151 1.311 1.182 0.00 0.00 -0.038 A ATOM 6 C LIG 1 -2.326 1.348 2.569 0.00 0.00 +0.004 A ATOM 7 C LIG 1 -1.246 1.130 3.427 0.00 0.00 +0.004 A ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 1.592 0.547 0.903 0.00 0.00 +0.145 C BRANCH 8 9 ATOM 9 N LIG 1 1.510 -0.289 -0.321 0.00 0.00 -0.169 NA ATOM 10 S LIG 1 2.502 0.123 -1.607 0.00 0.00 +0.065 S ATOM 11 O LIG 1 2.176 -0.742 -2.721 0.00 0.00 -0.153 OA ATOM 12 O LIG 1 2.441 1.563 -1.753 0.00 0.00 -0.153 OA ATOM 13 C LIG 1 4.149 -0.276 -1.102 0.00 0.00 +0.147 A ATOM 14 C LIG 1 4.460 -1.158 -0.068 0.00 0.00 +0.147 A ATOM 15 C LIG 1 5.803 -1.310 0.306 0.00 0.00 +0.047 A ATOM 16 C LIG 1 6.822 -0.629 -0.361 0.00 0.00 +0.004 A ATOM 17 C LIG 1 6.509 0.232 -1.405 0.00 0.00 +0.002 A ATOM 18 O LIG 1 3.605 -1.886 0.705 0.00 0.00 -0.486 OA ATOM 19 C LIG 1 2.529 -2.586 0.072 0.00 0.00 +0.186 C ATOM 20 C LIG 1 2.936 -3.419 -1.146 0.00 0.00 +0.053 C ATOM 21 C LIG 1 5.176 0.414 -1.771 0.00 0.00 +0.032 A ATOM 22 C LIG 1 1.263 -1.730 -0.086 0.00 0.00 +0.154 C ENDBRANCH 8 9 ENDBRANCH 3 8 BRANCH 5 23 ATOM 23 C LIG 1 -3.340 1.558 0.250 0.00 0.00 +0.076 C BRANCH 23 24 ATOM 24 C LIG 1 -3.436 0.495 -0.871 0.00 0.00 +0.030 A ATOM 25 N LIG 1 -3.964 -0.782 -0.581 0.00 0.00 -0.315 N ATOM 26 C LIG 1 -4.412 -1.130 0.762 0.00 0.00 +0.152 C ATOM 27 C LIG 1 -4.054 -1.795 -1.546 0.00 0.00 +0.251 A ATOM 28 O LIG 1 -4.483 -2.929 -1.342 0.00 0.00 -0.268 OA ATOM 29 C LIG 1 -3.595 -1.456 -2.913 0.00 0.00 +0.070 A ATOM 30 C LIG 1 -3.114 -0.239 -3.172 0.00 0.00 +0.007 A ATOM 31 C LIG 1 -3.033 0.751 -2.133 0.00 0.00 +0.022 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 32 C LIG 1 -3.297 3.033 -0.198 0.00 0.00 +0.134 C BRANCH 32 33 ATOM 33 C LIG 1 -4.535 3.425 -0.950 0.00 0.00 +0.306 C ATOM 34 O LIG 1 -4.579 3.817 -2.104 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -5.655 3.345 -0.209 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -6.365 3.637 -0.820 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 23 32 ENDBRANCH 5 23 TORSDOF 7