REMARK Name = BDB030902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.937 -0.505 -1.281 0.00 0.00 +0.063 A ATOM 2 C LIG 1 -4.121 -0.953 0.049 0.00 0.00 +0.133 A ATOM 3 C LIG 1 -2.990 -1.392 0.773 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -1.695 -1.323 0.266 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -0.811 -1.824 1.270 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.585 -2.181 2.355 0.00 0.00 +0.093 A ATOM 7 C LIG 1 -1.518 -0.817 -1.033 0.00 0.00 +0.012 A ATOM 8 N LIG 1 -2.896 -1.951 2.033 0.00 0.00 -0.358 N ATOM 9 H LIG 1 -3.696 -2.185 2.613 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 -2.635 -0.431 -1.790 0.00 0.00 +0.026 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 0.639 -1.925 1.242 0.00 0.00 +0.090 A ATOM 12 C LIG 1 1.315 -3.115 1.377 0.00 0.00 +0.099 A ATOM 13 C LIG 1 2.684 -2.997 1.328 0.00 0.00 +0.129 A ATOM 14 N LIG 1 3.335 -1.831 1.150 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 2.591 -0.729 1.024 0.00 0.00 +0.216 A ATOM 16 N LIG 1 1.258 -0.737 1.049 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 0.666 -4.436 1.560 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -0.340 -4.683 0.678 0.00 0.00 -0.166 F ATOM 19 F LIG 1 0.139 -4.604 2.804 0.00 0.00 -0.166 F ATOM 20 F LIG 1 1.538 -5.476 1.401 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 3.178 0.513 0.848 0.00 0.00 -0.309 N ATOM 22 H LIG 1 2.443 1.113 0.488 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 4.441 0.536 0.115 0.00 0.00 +0.087 C ATOM 24 C LIG 1 5.646 0.355 1.070 0.00 0.00 +0.103 C ATOM 25 N LIG 1 6.954 0.512 0.411 0.00 0.00 -0.309 NA ATOM 26 H LIG 1 7.069 -0.255 -0.252 0.00 0.00 +0.123 HD ATOM 27 C LIG 1 7.105 1.797 -0.295 0.00 0.00 +0.014 C ATOM 28 C LIG 1 8.415 1.724 -1.104 0.00 0.00 +0.027 C ATOM 29 C LIG 1 7.237 2.956 0.711 0.00 0.00 +0.027 C ATOM 30 C LIG 1 5.931 2.027 -1.271 0.00 0.00 +0.023 C ATOM 31 C LIG 1 4.563 1.887 -0.606 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 33 ATOM 32 C LIG 1 -5.085 0.371 -3.338 0.00 0.00 +0.404 C ATOM 33 N LIG 1 -5.049 -0.149 -2.076 0.00 0.00 -0.249 N ATOM 34 H LIG 1 -5.982 -0.342 -1.709 0.00 0.00 +0.158 HD ATOM 35 O LIG 1 -4.146 0.698 -4.046 0.00 0.00 -0.226 OA BRANCH 32 37 ATOM 36 C LIG 1 -6.583 1.029 -5.015 0.00 0.00 +0.282 C ATOM 37 O LIG 1 -6.389 0.496 -3.704 0.00 0.00 -0.453 OA ENDBRANCH 32 37 ENDBRANCH 1 33 BRANCH 2 38 ATOM 38 S LIG 1 -5.729 -0.940 0.833 0.00 0.00 +0.003 S ATOM 39 O LIG 1 -5.706 -2.008 1.818 0.00 0.00 -0.169 OA ATOM 40 O LIG 1 -6.740 -0.924 -0.209 0.00 0.00 -0.169 OA BRANCH 38 41 ATOM 41 C LIG 1 -5.779 0.626 1.718 0.00 0.00 +0.130 C ATOM 42 C LIG 1 -5.671 1.827 0.786 0.00 0.00 +0.032 C ATOM 43 C LIG 1 -7.061 0.710 2.544 0.00 0.00 +0.032 C ENDBRANCH 38 41 ENDBRANCH 2 38 TORSDOF 8