REMARK Name = BDB029913 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.562 0.212 -0.991 0.00 0.00 +0.045 S ATOM 2 O LIG 1 -1.806 -0.796 0.016 0.00 0.00 -0.157 OA ATOM 3 O LIG 1 -1.899 0.001 -2.383 0.00 0.00 -0.157 OA ENDROOT BRANCH 1 4 ATOM 4 N LIG 1 -2.402 1.617 -0.490 0.00 0.00 -0.112 NA ATOM 5 H LIG 1 -2.555 1.570 0.531 0.00 0.00 +0.171 HD BRANCH 4 6 ATOM 6 N LIG 1 -3.746 1.807 -1.206 0.00 0.00 -0.228 N ATOM 7 H LIG 1 -3.753 1.528 -2.191 0.00 0.00 +0.171 HD ATOM 8 C LIG 1 -4.872 1.648 -0.417 0.00 0.00 +0.262 C ATOM 9 O LIG 1 -4.801 1.647 0.811 0.00 0.00 -0.269 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.180 1.465 -1.098 0.00 0.00 +0.075 A ATOM 11 C LIG 1 -6.312 1.454 -2.486 0.00 0.00 +0.154 A ATOM 12 F LIG 1 -5.233 1.606 -3.271 0.00 0.00 -0.203 F ATOM 13 C LIG 1 -7.566 1.281 -3.071 0.00 0.00 +0.077 A ATOM 14 CL LIG 1 -7.731 1.268 -4.785 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -8.698 1.117 -2.274 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -8.591 1.121 -0.875 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -7.325 1.298 -0.298 0.00 0.00 +0.026 A BRANCH 16 18 ATOM 18 C LIG 1 -9.790 0.945 -0.071 0.00 0.00 +0.089 A ATOM 19 N LIG 1 -11.051 0.856 -0.621 0.00 0.00 -0.236 NA ATOM 20 C LIG 1 -11.870 0.698 0.393 0.00 0.00 +0.199 A ATOM 21 N LIG 1 -11.193 0.680 1.577 0.00 0.00 -0.339 N ATOM 22 C LIG 1 -11.789 0.522 2.879 0.00 0.00 +0.150 C ATOM 23 C LIG 1 -9.864 0.837 1.302 0.00 0.00 +0.115 A ENDBRANCH 16 18 ENDBRANCH 8 10 ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 C LIG 1 0.126 0.791 -0.861 0.00 0.00 +0.191 C BRANCH 24 29 ATOM 25 N LIG 1 5.132 -2.218 0.354 0.00 0.00 -0.284 N ATOM 26 C LIG 1 4.051 -1.349 0.428 0.00 0.00 +0.305 C ATOM 27 N LIG 1 3.531 -0.921 -0.797 0.00 0.00 -0.285 N ATOM 28 C LIG 1 2.562 0.176 -0.761 0.00 0.00 +0.114 C ATOM 29 C LIG 1 1.151 -0.322 -1.092 0.00 0.00 +0.029 C ATOM 30 C LIG 1 1.122 -0.874 -2.532 0.00 0.00 +0.008 C ATOM 31 C LIG 1 2.486 -1.388 -3.006 0.00 0.00 +0.019 C ATOM 32 C LIG 1 3.322 -1.924 -1.850 0.00 0.00 +0.109 C ATOM 33 O LIG 1 3.567 -0.996 1.503 0.00 0.00 -0.252 OA ATOM 34 C LIG 1 5.429 -2.985 1.553 0.00 0.00 +0.134 C BRANCH 25 35 ATOM 35 C LIG 1 6.269 -1.895 -0.513 0.00 0.00 +0.144 C BRANCH 35 39 ATOM 36 C LIG 1 9.512 0.145 1.513 0.00 0.00 +0.120 A ATOM 37 C LIG 1 8.263 0.754 1.397 0.00 0.00 +0.046 A ATOM 38 C LIG 1 7.217 0.095 0.741 0.00 0.00 +0.009 A ATOM 39 C LIG 1 7.402 -1.184 0.197 0.00 0.00 -0.030 A ATOM 40 C LIG 1 8.660 -1.788 0.315 0.00 0.00 +0.009 A ATOM 41 C LIG 1 9.703 -1.126 0.967 0.00 0.00 +0.046 A BRANCH 36 43 ATOM 42 C LIG 1 10.459 1.955 2.727 0.00 0.00 +0.277 C ATOM 43 O LIG 1 10.613 0.675 2.126 0.00 0.00 -0.495 OA ENDBRANCH 36 43 ENDBRANCH 35 39 ENDBRANCH 25 35 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 9