REMARK Name = BDB016529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.200 0.153 1.894 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.844 1.381 1.735 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -1.411 2.450 2.420 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.943 1.513 0.888 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -3.542 2.710 0.781 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -3.454 0.425 0.162 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -2.804 -0.814 0.316 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.688 -0.944 1.171 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -3.165 -1.996 -0.504 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -3.282 -1.944 -1.718 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -3.323 -3.174 0.178 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -3.428 -3.210 1.181 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -3.676 -3.952 -0.367 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -4.624 0.629 -0.600 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -4.702 1.571 -0.986 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.864 -0.044 -0.598 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -6.795 0.249 -1.609 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.512 1.210 -2.505 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -8.020 -0.406 -1.704 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -8.332 -1.390 -0.772 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -10.155 -2.381 -0.884 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -7.430 -1.707 0.244 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -6.202 -1.038 0.327 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.010 0.029 2.787 0.00 0.00 +0.076 C BRANCH 24 28 ATOM 25 C LIG 1 3.100 1.114 0.876 0.00 0.00 +0.175 A ATOM 26 C LIG 1 1.913 1.180 1.598 0.00 0.00 +0.168 A ATOM 27 F LIG 1 1.363 2.371 1.876 0.00 0.00 -0.202 F ATOM 28 C LIG 1 1.313 -0.001 2.032 0.00 0.00 -0.003 A ATOM 29 C LIG 1 1.948 -1.208 1.716 0.00 0.00 +0.026 A ATOM 30 C LIG 1 3.137 -1.176 0.995 0.00 0.00 +0.113 A ATOM 31 N LIG 1 3.731 -0.040 0.565 0.00 0.00 -0.236 NA BRANCH 25 32 ATOM 32 N LIG 1 3.723 2.302 0.401 0.00 0.00 -0.187 N ATOM 33 H LIG 1 3.268 3.134 0.780 0.00 0.00 +0.176 HD BRANCH 32 34 ATOM 34 S LIG 1 3.711 2.443 -1.268 0.00 0.00 +0.111 S ATOM 35 O LIG 1 4.218 3.757 -1.582 0.00 0.00 -0.138 OA ATOM 36 O LIG 1 2.435 1.983 -1.758 0.00 0.00 -0.138 OA BRANCH 34 37 ATOM 37 N LIG 1 4.869 1.304 -1.680 0.00 0.00 -0.175 NA ATOM 38 H LIG 1 4.537 0.404 -1.316 0.00 0.00 +0.149 HD BRANCH 37 39 ATOM 39 C LIG 1 6.258 1.613 -1.292 0.00 0.00 +0.138 C BRANCH 39 41 ATOM 40 C LIG 1 7.113 -0.771 -1.060 0.00 0.00 +0.039 C ATOM 41 C LIG 1 7.222 0.541 -1.829 0.00 0.00 +0.127 C BRANCH 41 42 ATOM 42 O LIG 1 8.572 0.997 -1.714 0.00 0.00 -0.391 OA ATOM 43 H LIG 1 8.674 1.749 -2.324 0.00 0.00 +0.210 HD ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 37 39 ENDBRANCH 34 37 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 11