REMARK Name = BDB033164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.010 -1.995 1.948 0.00 0.00 +0.167 A ATOM 2 C LIG 1 -4.250 -1.413 2.193 0.00 0.00 +0.186 A ATOM 3 C LIG 1 -5.277 -2.301 2.466 0.00 0.00 +0.162 A ATOM 4 N LIG 1 -5.153 -3.643 2.477 0.00 0.00 -0.240 NA ATOM 5 C LIG 1 -3.926 -4.095 2.204 0.00 0.00 +0.223 A ATOM 6 N LIG 1 -2.848 -3.342 1.949 0.00 0.00 -0.217 NA ENDROOT BRANCH 1 12 ATOM 7 N LIG 1 2.486 -0.157 -0.272 0.00 0.00 -0.300 NA ATOM 8 C LIG 1 1.328 0.723 -0.040 0.00 0.00 +0.085 C ATOM 9 C LIG 1 0.592 0.436 1.273 0.00 0.00 +0.025 C ATOM 10 C LIG 1 0.188 -1.041 1.332 0.00 0.00 +0.004 C ATOM 11 C LIG 1 -0.674 -1.423 2.548 0.00 0.00 +0.115 C ATOM 12 N LIG 1 -1.853 -1.199 1.728 0.00 0.00 -0.311 N ATOM 13 C LIG 1 -1.067 -1.429 0.523 0.00 0.00 +0.115 C ATOM 14 C LIG 1 1.404 -1.944 1.115 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.091 -1.570 -0.201 0.00 0.00 +0.085 C BRANCH 7 16 ATOM 16 C LIG 1 3.637 0.206 0.574 0.00 0.00 +0.116 C BRANCH 16 20 ATOM 17 C LIG 1 6.893 1.120 -1.038 0.00 0.00 +0.102 C ATOM 18 C LIG 1 5.654 0.500 -1.699 0.00 0.00 +0.180 C ATOM 19 O LIG 1 5.300 -0.730 -1.057 0.00 0.00 -0.374 OA ATOM 20 C LIG 1 4.949 -0.595 0.327 0.00 0.00 +0.132 C ATOM 21 C LIG 1 6.136 -0.014 1.107 0.00 0.00 +0.034 C ATOM 22 C LIG 1 6.679 1.268 0.472 0.00 0.00 +0.025 C BRANCH 17 23 ATOM 23 N LIG 1 8.065 0.230 -1.244 0.00 0.00 -0.189 NA ATOM 24 H LIG 1 7.849 -0.769 -1.161 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 S LIG 1 9.074 0.524 -2.552 0.00 0.00 +0.029 S ATOM 26 O LIG 1 8.287 1.146 -3.593 0.00 0.00 -0.158 OA ATOM 27 O LIG 1 9.798 -0.705 -2.784 0.00 0.00 -0.158 OA BRANCH 25 29 ATOM 28 C LIG 1 10.961 1.244 -0.668 0.00 0.00 +0.029 C ATOM 29 C LIG 1 10.210 1.737 -1.887 0.00 0.00 +0.181 C ENDBRANCH 25 29 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 16 20 ENDBRANCH 7 16 ENDBRANCH 1 12 BRANCH 2 30 ATOM 30 O LIG 1 -4.603 -0.093 2.283 0.00 0.00 -0.450 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.888 0.863 1.613 0.00 0.00 +0.141 A ATOM 32 C LIG 1 -3.884 1.008 0.219 0.00 0.00 +0.082 A ATOM 33 C LIG 1 -3.144 2.044 -0.370 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -2.486 2.962 0.438 0.00 0.00 +0.124 A ATOM 35 F LIG 1 -1.793 3.959 -0.125 0.00 0.00 -0.205 F ATOM 36 C LIG 1 -2.539 2.866 1.824 0.00 0.00 +0.042 A ATOM 37 C LIG 1 -3.240 1.814 2.413 0.00 0.00 +0.050 A BRANCH 32 38 ATOM 38 C LIG 1 -4.566 0.078 -0.699 0.00 0.00 +0.251 C ATOM 39 N LIG 1 -5.947 -0.178 -0.571 0.00 0.00 -0.292 N ATOM 40 C LIG 1 -6.931 0.931 -0.479 0.00 0.00 +0.074 C ATOM 41 C LIG 1 -6.727 2.020 0.570 0.00 0.00 +0.028 C ATOM 42 C LIG 1 -7.119 1.546 -1.879 0.00 0.00 +0.022 C ATOM 43 C LIG 1 -7.573 0.485 -2.889 0.00 0.00 +0.004 C ATOM 44 C LIG 1 -6.699 -0.773 -2.857 0.00 0.00 +0.022 C ATOM 45 C LIG 1 -6.490 -1.271 -1.416 0.00 0.00 +0.074 C ATOM 46 C LIG 1 -5.723 -2.595 -1.379 0.00 0.00 +0.028 C ATOM 47 O LIG 1 -3.842 -0.445 -1.545 0.00 0.00 -0.270 OA ENDBRANCH 32 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9