REMARK Name = BDB036680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.477 -0.008 0.152 0.00 0.00 +0.078 A ATOM 2 C LIG 1 2.038 -1.242 -0.396 0.00 0.00 +0.142 A ATOM 3 C LIG 1 1.174 -1.283 -1.504 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.721 -0.073 -2.065 0.00 0.00 +0.068 A ATOM 5 C LIG 1 1.173 1.108 -1.503 0.00 0.00 +0.171 A ATOM 6 O LIG 1 0.646 2.162 -2.174 0.00 0.00 -0.353 OA ATOM 7 N LIG 1 -0.156 1.702 -3.198 0.00 0.00 -0.061 NA ATOM 8 C LIG 1 -0.132 0.367 -3.116 0.00 0.00 +0.188 A ATOM 9 C LIG 1 2.035 1.196 -0.411 0.00 0.00 +0.076 A ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 3.367 -0.053 1.258 0.00 0.00 -0.297 N ATOM 11 H LIG 1 3.398 -1.008 1.625 0.00 0.00 +0.154 HD BRANCH 10 16 ATOM 12 C LIG 1 5.700 2.504 2.137 0.00 0.00 +0.064 A ATOM 13 N LIG 1 5.761 1.684 3.193 0.00 0.00 -0.177 NA ATOM 14 N LIG 1 4.897 0.703 2.883 0.00 0.00 -0.264 N ATOM 15 H LIG 1 4.776 -0.055 3.543 0.00 0.00 +0.190 HD ATOM 16 C LIG 1 4.256 0.873 1.683 0.00 0.00 +0.119 A ATOM 17 C LIG 1 4.774 2.040 1.170 0.00 0.00 +0.068 A BRANCH 12 19 ATOM 18 C LIG 1 5.854 4.947 2.653 0.00 0.00 +0.010 C ATOM 19 C LIG 1 6.552 3.726 2.075 0.00 0.00 +0.054 C ENDBRANCH 12 19 ENDBRANCH 10 16 ENDBRANCH 1 10 BRANCH 2 20 ATOM 20 O LIG 1 2.524 -2.361 0.250 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 2.147 -3.628 -0.279 0.00 0.00 +0.277 C ENDBRANCH 2 20 BRANCH 8 22 ATOM 22 N LIG 1 -0.908 -0.345 -4.022 0.00 0.00 -0.196 N ATOM 23 H LIG 1 -1.477 0.244 -4.628 0.00 0.00 +0.175 HD BRANCH 22 24 ATOM 24 S LIG 1 -1.693 -1.787 -3.688 0.00 0.00 +0.081 S ATOM 25 O LIG 1 -2.783 -1.902 -4.637 0.00 0.00 -0.150 OA ATOM 26 O LIG 1 -0.675 -2.816 -3.642 0.00 0.00 -0.150 OA BRANCH 24 27 ATOM 27 C LIG 1 -2.428 -1.564 -2.085 0.00 0.00 +0.191 A ATOM 28 C LIG 1 -3.181 -0.405 -1.830 0.00 0.00 +0.151 A ATOM 29 C LIG 1 -3.708 -0.196 -0.545 0.00 0.00 +0.054 A ATOM 30 C LIG 1 -3.485 -1.109 0.497 0.00 0.00 -0.010 A ATOM 31 C LIG 1 -2.749 -2.267 0.209 0.00 0.00 +0.054 A ATOM 32 C LIG 1 -2.249 -2.510 -1.073 0.00 0.00 +0.151 A BRANCH 30 33 ATOM 33 C LIG 1 -4.008 -0.914 1.915 0.00 0.00 +0.174 C ATOM 34 O LIG 1 -2.888 -1.011 2.817 0.00 0.00 -0.367 OA ATOM 35 C LIG 1 -2.564 0.222 3.467 0.00 0.00 +0.188 C ATOM 36 C LIG 1 -2.768 1.427 2.554 0.00 0.00 +0.188 C ATOM 37 O LIG 1 -4.129 1.568 2.120 0.00 0.00 -0.375 OA ATOM 38 C LIG 1 -4.866 0.340 2.191 0.00 0.00 +0.196 C ENDBRANCH 30 33 BRANCH 28 39 ATOM 39 O LIG 1 -3.379 0.463 -2.872 0.00 0.00 -0.493 OA ATOM 40 C LIG 1 -3.845 1.774 -2.566 0.00 0.00 +0.277 C ENDBRANCH 28 39 BRANCH 32 41 ATOM 41 O LIG 1 -1.537 -3.665 -1.236 0.00 0.00 -0.493 OA ATOM 42 C LIG 1 -2.392 -4.724 -1.675 0.00 0.00 +0.277 C ENDBRANCH 32 41 ENDBRANCH 24 27 ENDBRANCH 22 24 ENDBRANCH 8 22 TORSDOF 10