REMARK Name = BDB033786 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.983 -0.661 1.079 0.00 0.00 +0.218 A ATOM 2 N LIG 1 -2.129 -0.258 0.524 0.00 0.00 -0.179 NA ATOM 3 C LIG 1 -3.250 -0.913 0.883 0.00 0.00 +0.231 A ATOM 4 C LIG 1 -3.276 -1.944 1.785 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -2.048 -2.291 2.289 0.00 0.00 +0.132 A ATOM 6 N LIG 1 -0.899 -1.673 1.950 0.00 0.00 -0.222 NA ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -4.524 -2.635 2.180 0.00 0.00 +0.424 C ATOM 8 F LIG 1 -4.321 -3.574 3.151 0.00 0.00 -0.166 F ATOM 9 F LIG 1 -5.118 -3.306 1.156 0.00 0.00 -0.166 F ATOM 10 F LIG 1 -5.470 -1.797 2.689 0.00 0.00 -0.166 F ENDBRANCH 4 7 BRANCH 1 11 ATOM 11 N LIG 1 0.146 0.039 0.692 0.00 0.00 -0.310 N ATOM 12 H LIG 1 -0.095 0.533 -0.160 0.00 0.00 +0.149 HD BRANCH 11 16 ATOM 13 N LIG 1 4.322 -0.719 0.928 0.00 0.00 -0.176 NA ATOM 14 C LIG 1 3.466 -1.192 2.042 0.00 0.00 +0.111 C ATOM 15 C LIG 1 2.119 -0.488 2.047 0.00 0.00 +0.039 C ATOM 16 C LIG 1 1.412 -0.686 0.702 0.00 0.00 +0.076 C ATOM 17 C LIG 1 2.305 -0.162 -0.428 0.00 0.00 +0.039 C ATOM 18 C LIG 1 3.673 -0.832 -0.399 0.00 0.00 +0.111 C BRANCH 13 19 ATOM 19 S LIG 1 5.255 0.668 1.234 0.00 0.00 +0.064 S ATOM 20 O LIG 1 4.468 1.836 0.904 0.00 0.00 -0.153 OA ATOM 21 O LIG 1 5.904 0.517 2.516 0.00 0.00 -0.153 OA BRANCH 19 26 ATOM 22 C LIG 1 8.783 1.832 -2.453 0.00 0.00 +0.172 C ATOM 23 N LIG 1 8.013 1.175 -1.423 0.00 0.00 -0.273 N ATOM 24 N LIG 1 8.370 -0.060 -1.016 0.00 0.00 -0.178 NA ATOM 25 C LIG 1 7.484 -0.344 -0.053 0.00 0.00 +0.162 A ATOM 26 C LIG 1 6.553 0.688 0.121 0.00 0.00 +0.143 A ATOM 27 C LIG 1 6.915 1.664 -0.781 0.00 0.00 +0.136 A ENDBRANCH 19 26 ENDBRANCH 13 19 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 3 28 ATOM 28 O LIG 1 -4.458 -0.506 0.361 0.00 0.00 -0.470 OA BRANCH 28 29 ATOM 29 C LIG 1 -4.391 0.404 -0.759 0.00 0.00 +0.211 C ATOM 30 C LIG 1 -5.613 0.117 -1.673 0.00 0.00 +0.123 C ATOM 31 C LIG 1 -5.500 0.876 -3.003 0.00 0.00 +0.047 C ATOM 32 C LIG 1 -6.898 0.519 -0.929 0.00 0.00 +0.198 C ATOM 33 O LIG 1 -6.857 1.888 -0.524 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -5.800 2.138 0.403 0.00 0.00 +0.163 C ATOM 35 C LIG 1 -4.440 1.841 -0.222 0.00 0.00 +0.075 C BRANCH 30 36 ATOM 36 O LIG 1 -5.644 -1.284 -1.994 0.00 0.00 -0.383 OA ATOM 37 H LIG 1 -6.451 -1.458 -2.509 0.00 0.00 +0.210 HD ENDBRANCH 30 36 ENDBRANCH 28 29 ENDBRANCH 3 28 TORSDOF 8