REMARK Name = BDB038374 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.218 -0.624 0.841 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.024 0.100 0.933 0.00 0.00 +0.052 A ATOM 3 C LIG 1 0.175 -0.503 0.579 0.00 0.00 +0.129 A ATOM 4 N LIG 1 0.224 -1.784 0.147 0.00 0.00 -0.236 NA ATOM 5 C LIG 1 -0.920 -2.505 0.052 0.00 0.00 +0.047 A ATOM 6 C LIG 1 -2.144 -1.950 0.408 0.00 0.00 +0.032 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 1.404 0.180 0.640 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.626 1.502 0.993 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.852 2.385 1.310 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 3.077 1.719 0.907 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.793 2.873 1.168 0.00 0.00 +0.019 A ATOM 12 C LIG 1 5.184 2.828 1.010 0.00 0.00 -0.021 A ATOM 13 C LIG 1 5.802 1.624 0.591 0.00 0.00 +0.018 A ATOM 14 C LIG 1 5.058 0.457 0.330 0.00 0.00 +0.061 A ATOM 15 C LIG 1 3.679 0.532 0.498 0.00 0.00 -0.006 A ATOM 16 C LIG 1 2.632 -0.520 0.302 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 5.718 -0.821 -0.117 0.00 0.00 +0.418 C ATOM 18 F LIG 1 5.278 -1.225 -1.339 0.00 0.00 -0.166 F ATOM 19 F LIG 1 7.072 -0.734 -0.213 0.00 0.00 -0.166 F ATOM 20 F LIG 1 5.465 -1.855 0.732 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.027 4.049 1.274 0.00 0.00 +0.191 C BRANCH 21 22 ATOM 22 O LIG 1 6.634 4.491 0.069 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 5.992 4.357 -0.649 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 25 ATOM 24 C LIG 1 -4.588 0.084 0.264 0.00 0.00 +0.027 A ATOM 25 C LIG 1 -3.513 -0.003 1.182 0.00 0.00 -0.007 A ATOM 26 C LIG 1 -3.707 0.509 2.481 0.00 0.00 +0.009 A ATOM 27 C LIG 1 -4.925 1.073 2.866 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -5.981 1.131 1.963 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -5.815 0.636 0.671 0.00 0.00 +0.012 A BRANCH 24 32 ATOM 30 C LIG 1 -2.898 1.356 -2.042 0.00 0.00 +0.152 C ATOM 31 N LIG 1 -3.714 0.174 -2.107 0.00 0.00 -0.317 N ATOM 32 C LIG 1 -4.482 -0.388 -1.116 0.00 0.00 +0.164 A ATOM 33 N LIG 1 -5.117 -1.426 -1.629 0.00 0.00 -0.129 NA ATOM 34 N LIG 1 -4.735 -1.566 -2.943 0.00 0.00 -0.138 NA ATOM 35 C LIG 1 -3.894 -0.598 -3.214 0.00 0.00 +0.225 A ENDBRANCH 24 32 ENDBRANCH 1 25 BRANCH 5 36 ATOM 36 C LIG 1 -0.834 -3.928 -0.445 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -0.100 -4.229 -1.732 0.00 0.00 +0.010 C ATOM 38 C LIG 1 -1.593 -4.348 -1.684 0.00 0.00 +0.010 C ENDBRANCH 5 36 TORSDOF 7