REMARK Name = BDB026534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.626 -0.418 0.266 0.00 0.00 +0.058 C ATOM 2 N LIG 1 -2.935 0.240 0.484 0.00 0.00 -0.295 NA ATOM 3 C LIG 1 -2.900 1.706 0.327 0.00 0.00 +0.086 C ATOM 4 C LIG 1 -1.948 2.146 -0.783 0.00 0.00 +0.034 C ATOM 5 C LIG 1 -0.469 1.758 -0.456 0.00 0.00 +0.076 C ATOM 6 C LIG 1 -0.463 0.557 0.527 0.00 0.00 +0.037 C ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 -0.316 -2.527 0.931 0.00 0.00 +0.005 C ATOM 8 C LIG 1 -1.533 -1.649 1.198 0.00 0.00 +0.015 C ENDBRANCH 1 8 BRANCH 5 9 ATOM 9 C LIG 1 0.171 2.949 0.278 0.00 0.00 +0.311 C ATOM 10 O LIG 1 -0.466 3.887 0.741 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 1.507 2.887 0.443 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 1.945 2.115 0.014 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 5 9 BRANCH 2 13 ATOM 13 C LIG 1 -3.992 -0.376 -0.346 0.00 0.00 +0.122 C BRANCH 13 14 ATOM 14 C LIG 1 -5.389 -0.114 0.168 0.00 0.00 +0.003 A ATOM 15 C LIG 1 -6.418 0.207 -0.725 0.00 0.00 +0.146 A ATOM 16 F LIG 1 -6.142 0.304 -2.035 0.00 0.00 -0.204 F ATOM 17 C LIG 1 -7.720 0.422 -0.271 0.00 0.00 +0.076 A ATOM 18 CL LIG 1 -8.979 0.822 -1.377 0.00 0.00 -0.081 Cl ATOM 19 C LIG 1 -8.015 0.309 1.087 0.00 0.00 +0.023 A ATOM 20 C LIG 1 -7.004 -0.024 1.989 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.701 -0.240 1.532 0.00 0.00 +0.008 A ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 22 ATOM 22 C LIG 1 0.236 1.494 -1.821 0.00 0.00 +0.076 C BRANCH 22 23 ATOM 23 C LIG 1 1.451 0.596 -1.796 0.00 0.00 +0.079 A ATOM 24 C LIG 1 1.475 -0.592 -2.513 0.00 0.00 +0.145 A ATOM 25 F LIG 1 0.423 -0.987 -3.242 0.00 0.00 -0.204 F ATOM 26 C LIG 1 2.607 -1.383 -2.464 0.00 0.00 +0.043 A ATOM 27 C LIG 1 3.691 -0.967 -1.691 0.00 0.00 +0.046 A ATOM 28 C LIG 1 3.617 0.225 -0.978 0.00 0.00 +0.124 A ATOM 29 N LIG 1 2.504 1.005 -1.033 0.00 0.00 -0.234 NA BRANCH 28 30 ATOM 30 N LIG 1 4.643 0.720 -0.182 0.00 0.00 -0.283 N ATOM 31 H LIG 1 4.452 1.681 0.081 0.00 0.00 +0.155 HD BRANCH 30 32 ATOM 32 C LIG 1 5.772 0.214 0.349 0.00 0.00 +0.146 A ATOM 33 N LIG 1 6.703 1.005 0.887 0.00 0.00 -0.158 NA ATOM 34 N LIG 1 7.652 0.167 1.326 0.00 0.00 -0.280 N ATOM 35 H LIG 1 8.476 0.564 1.766 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 7.350 -1.149 1.128 0.00 0.00 +0.035 A ATOM 37 C LIG 1 8.242 -2.244 1.566 0.00 0.00 +0.065 C ATOM 38 C LIG 1 6.123 -1.148 0.501 0.00 0.00 +0.068 A ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 22 23 ENDBRANCH 5 22 TORSDOF 9