REMARK Name = BDB023846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.673 0.032 0.373 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -3.081 -0.812 1.358 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.129 -1.598 0.728 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.329 -2.556 1.272 0.00 0.00 -0.216 NA ATOM 5 C LIG 1 -1.587 -2.739 2.531 0.00 0.00 +0.115 A ATOM 6 C LIG 1 -0.896 -3.719 3.432 0.00 0.00 +0.076 C ATOM 7 C LIG 1 -1.857 -3.812 4.614 0.00 0.00 +0.029 C ATOM 8 C LIG 1 -2.519 -2.447 4.659 0.00 0.00 +0.127 C ATOM 9 N LIG 1 -2.535 -2.039 3.281 0.00 0.00 -0.296 N ATOM 10 N LIG 1 -2.118 -1.257 -0.598 0.00 0.00 -0.322 N ATOM 11 C LIG 1 -3.295 -0.996 2.783 0.00 0.00 +0.264 A ATOM 12 O LIG 1 -4.032 -0.294 3.469 0.00 0.00 -0.267 OA ATOM 13 C LIG 1 -3.025 -0.250 -0.818 0.00 0.00 +0.097 A ENDROOT BRANCH 1 20 ATOM 14 C LIG 1 -5.831 1.096 -0.386 0.00 0.00 +0.167 A ATOM 15 C LIG 1 -6.792 2.100 -0.194 0.00 0.00 +0.207 A ATOM 16 F LIG 1 -7.864 2.187 -0.999 0.00 0.00 -0.198 F ATOM 17 C LIG 1 -6.681 3.024 0.850 0.00 0.00 +0.168 A ATOM 18 C LIG 1 -5.605 2.945 1.738 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -4.616 1.977 1.533 0.00 0.00 +0.029 A ATOM 20 C LIG 1 -4.724 1.039 0.492 0.00 0.00 +0.030 A BRANCH 18 21 ATOM 21 C LIG 1 -5.529 3.873 2.893 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -6.151 4.929 2.882 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -4.803 3.481 3.982 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -4.559 2.508 4.134 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -4.889 4.060 4.808 0.00 0.00 +0.145 HD ENDBRANCH 18 21 BRANCH 14 27 ATOM 26 C LIG 1 -6.772 0.345 -2.451 0.00 0.00 +0.277 C ATOM 27 O LIG 1 -5.902 0.120 -1.350 0.00 0.00 -0.491 OA ENDBRANCH 14 27 BRANCH 17 28 ATOM 28 O LIG 1 -7.664 3.975 0.967 0.00 0.00 -0.503 OA ATOM 29 H LIG 1 -7.393 4.619 1.661 0.00 0.00 +0.292 HD ENDBRANCH 17 28 ENDBRANCH 1 20 BRANCH 10 30 ATOM 30 C LIG 1 -1.326 -1.904 -1.623 0.00 0.00 +0.219 C BRANCH 30 31 ATOM 31 C LIG 1 0.079 -1.342 -1.691 0.00 0.00 +0.237 C ATOM 32 N LIG 1 0.937 -1.886 -0.748 0.00 0.00 -0.283 N ATOM 33 H LIG 1 0.503 -2.447 -0.011 0.00 0.00 +0.155 HD ATOM 34 O LIG 1 0.379 -0.505 -2.539 0.00 0.00 -0.274 OA BRANCH 32 35 ATOM 35 C LIG 1 2.336 -1.673 -0.626 0.00 0.00 +0.060 A ATOM 36 C LIG 1 3.026 -2.286 0.420 0.00 0.00 +0.116 A ATOM 37 CL LIG 1 2.228 -3.298 1.567 0.00 0.00 -0.077 Cl ATOM 38 C LIG 1 4.394 -2.082 0.506 0.00 0.00 +0.235 A ATOM 39 F LIG 1 5.084 -2.667 1.499 0.00 0.00 -0.182 F ATOM 40 N LIG 1 5.109 -1.326 -0.354 0.00 0.00 -0.203 NA ATOM 41 C LIG 1 4.454 -0.724 -1.364 0.00 0.00 +0.126 A ATOM 42 C LIG 1 3.073 -0.898 -1.525 0.00 0.00 +0.068 A BRANCH 41 43 ATOM 43 N LIG 1 5.165 0.041 -2.297 0.00 0.00 -0.310 N ATOM 44 C LIG 1 6.647 -0.114 -2.280 0.00 0.00 +0.086 C ATOM 45 C LIG 1 7.032 -1.431 -2.964 0.00 0.00 +0.029 C ATOM 46 C LIG 1 7.317 1.065 -3.047 0.00 0.00 +0.106 C ATOM 47 N LIG 1 7.048 2.391 -2.446 0.00 0.00 -0.302 NA ATOM 48 C LIG 1 7.285 3.452 -3.419 0.00 0.00 +0.105 C ATOM 49 C LIG 1 5.687 2.451 -1.873 0.00 0.00 +0.103 C ATOM 50 C LIG 1 4.683 1.433 -2.459 0.00 0.00 +0.122 C ENDBRANCH 41 43 ENDBRANCH 32 35 ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 8