REMARK Name = BDB030951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.599 -0.703 0.149 0.00 0.00 +0.081 A ATOM 2 C LIG 1 3.495 -0.963 -1.234 0.00 0.00 +0.175 A ATOM 3 C LIG 1 2.224 -0.950 -1.833 0.00 0.00 +0.092 A ATOM 4 C LIG 1 1.072 -0.629 -1.112 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.034 -0.708 -2.013 0.00 0.00 +0.026 A ATOM 6 C LIG 1 0.469 -1.052 -3.251 0.00 0.00 +0.093 A ATOM 7 C LIG 1 1.198 -0.321 0.258 0.00 0.00 +0.013 A ATOM 8 N LIG 1 1.824 -1.218 -3.124 0.00 0.00 -0.357 N ATOM 9 H LIG 1 2.452 -1.460 -3.880 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 2.457 -0.368 0.874 0.00 0.00 +0.028 A ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -1.437 -0.436 -1.752 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -2.427 -1.380 -1.904 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -3.689 -0.932 -1.594 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.961 0.309 -1.152 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -2.926 1.139 -0.997 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.669 0.820 -1.312 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -2.198 -2.772 -2.357 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -1.898 -2.858 -3.683 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -3.295 -3.570 -2.192 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -1.195 -3.412 -1.696 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.109 2.441 -0.547 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -2.167 2.820 -0.613 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.623 2.584 0.826 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -2.781 1.839 1.899 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -3.139 0.433 2.091 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -2.627 0.043 2.881 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -4.576 0.207 2.253 0.00 0.00 +0.081 C ATOM 28 C LIG 1 -5.451 1.459 2.172 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -5.129 2.301 0.941 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 5 11 BRANCH 1 31 ATOM 30 C LIG 1 5.253 -0.586 2.022 0.00 0.00 +0.404 C ATOM 31 N LIG 1 4.879 -0.800 0.729 0.00 0.00 -0.248 N ATOM 32 H LIG 1 5.637 -1.095 0.128 0.00 0.00 +0.158 HD ATOM 33 O LIG 1 4.555 -0.241 2.963 0.00 0.00 -0.226 OA BRANCH 30 35 ATOM 34 C LIG 1 7.127 -0.636 3.426 0.00 0.00 +0.282 C ATOM 35 O LIG 1 6.590 -0.824 2.115 0.00 0.00 -0.453 OA ENDBRANCH 30 35 ENDBRANCH 1 31 BRANCH 2 36 ATOM 36 O LIG 1 4.639 -1.309 -1.924 0.00 0.00 -0.402 OA BRANCH 36 37 ATOM 37 C LIG 1 5.023 -0.285 -2.835 0.00 0.00 +0.575 C ATOM 38 F LIG 1 4.920 0.946 -2.294 0.00 0.00 -0.133 F ATOM 39 F LIG 1 6.314 -0.487 -3.178 0.00 0.00 -0.133 F ATOM 40 F LIG 1 4.278 -0.355 -3.960 0.00 0.00 -0.133 F ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 8