REMARK Name = BDB040095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.392 -0.316 -1.714 0.00 0.00 -0.032 A ATOM 2 C LIG 1 3.703 -1.697 -1.655 0.00 0.00 +0.017 A ATOM 3 C LIG 1 2.744 -2.664 -1.294 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.461 -2.211 -1.002 0.00 0.00 -0.006 A ATOM 5 C LIG 1 0.249 -2.977 -0.583 0.00 0.00 +0.150 C ATOM 6 N LIG 1 -0.779 -1.951 -0.462 0.00 0.00 -0.263 N ATOM 7 C LIG 1 -0.261 -0.678 -0.725 0.00 0.00 +0.251 C ATOM 8 O LIG 1 -0.778 0.423 -0.685 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 1.154 -0.858 -1.075 0.00 0.00 +0.043 A ATOM 10 C LIG 1 2.085 0.103 -1.424 0.00 0.00 +0.018 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.120 -2.261 -0.102 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -3.138 -1.292 -0.143 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -4.485 -1.537 0.230 0.00 0.00 -0.039 A ATOM 14 C LIG 1 -4.761 -2.856 0.636 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -3.779 -3.847 0.669 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -2.470 -3.552 0.300 0.00 0.00 +0.023 A BRANCH 13 17 ATOM 17 C LIG 1 -5.674 -0.376 0.163 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -6.770 -0.670 -0.916 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -7.744 -1.108 0.192 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -7.929 -2.446 0.300 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -8.978 -0.562 0.141 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -6.799 -0.503 1.247 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.035 1.037 0.080 0.00 0.00 +0.088 C BRANCH 23 24 ATOM 24 C LIG 1 -5.959 2.201 0.222 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -5.908 3.136 1.224 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -4.988 3.194 2.328 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -6.914 4.017 0.976 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -7.549 3.659 -0.113 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -6.944 2.524 -0.592 0.00 0.00 -0.135 NA ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 3 30 ATOM 30 C LIG 1 3.083 -4.129 -1.226 0.00 0.00 +0.418 C ATOM 31 F LIG 1 2.344 -4.867 -2.098 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.838 -4.657 0.005 0.00 0.00 -0.166 F ATOM 33 F LIG 1 4.385 -4.407 -1.504 0.00 0.00 -0.166 F ENDBRANCH 3 30 BRANCH 1 34 ATOM 34 C LIG 1 4.454 0.698 -2.093 0.00 0.00 +0.119 C BRANCH 34 41 ATOM 35 C LIG 1 7.834 0.298 1.605 0.00 0.00 +0.025 C ATOM 36 C LIG 1 6.548 0.982 1.131 0.00 0.00 +0.067 C ATOM 37 N LIG 1 6.602 2.461 1.220 0.00 0.00 -0.300 NA ATOM 38 C LIG 1 7.645 3.046 0.373 0.00 0.00 +0.105 C ATOM 39 C LIG 1 5.273 3.015 0.857 0.00 0.00 +0.100 C ATOM 40 C LIG 1 4.390 2.147 -0.086 0.00 0.00 +0.100 C ATOM 41 N LIG 1 5.185 1.319 -0.991 0.00 0.00 -0.295 NA ATOM 42 C LIG 1 6.110 0.436 -0.267 0.00 0.00 +0.103 C ENDBRANCH 34 41 ENDBRANCH 1 34 TORSDOF 7