REMARK Name = BDB038339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.517 -1.057 0.649 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.275 0.057 0.888 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -0.019 1.232 1.004 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.659 -0.427 0.979 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.814 0.296 1.207 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.031 -0.401 1.249 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.039 -1.803 1.049 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.852 -2.526 0.816 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.661 -1.806 0.787 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.260 -2.283 0.563 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.776 -2.430 0.044 0.00 0.00 +0.121 A ATOM 12 N LIG 1 -2.444 -2.319 0.206 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -1.915 -1.107 0.498 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -2.711 0.024 0.628 0.00 0.00 +0.052 A ATOM 15 C LIG 1 -4.095 -0.083 0.464 0.00 0.00 -0.011 A ATOM 16 C LIG 1 -4.625 -1.347 0.195 0.00 0.00 +0.052 A BRANCH 15 17 ATOM 17 C LIG 1 -4.972 1.101 0.553 0.00 0.00 -0.007 A ATOM 18 C LIG 1 -5.793 1.519 -0.523 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -6.651 2.620 -0.364 0.00 0.00 +0.012 A ATOM 20 C LIG 1 -6.684 3.328 0.836 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -5.864 2.941 1.891 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -5.019 1.837 1.752 0.00 0.00 +0.009 A BRANCH 18 23 ATOM 23 C LIG 1 -5.780 0.841 -1.818 0.00 0.00 +0.164 A ATOM 24 N LIG 1 -4.769 0.899 -2.745 0.00 0.00 -0.317 N ATOM 25 C LIG 1 -3.554 1.667 -2.684 0.00 0.00 +0.152 C ATOM 26 C LIG 1 -5.143 0.089 -3.772 0.00 0.00 +0.225 A ATOM 27 N LIG 1 -6.320 -0.430 -3.516 0.00 0.00 -0.138 NA ATOM 28 N LIG 1 -6.728 0.054 -2.294 0.00 0.00 -0.129 NA ENDBRANCH 18 23 ENDBRANCH 15 17 BRANCH 11 29 ATOM 29 N LIG 1 -4.243 -3.708 -0.262 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -3.407 -4.278 -0.367 0.00 0.00 +0.147 HD BRANCH 29 32 ATOM 31 C LIG 1 -5.404 -5.235 -1.758 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -5.122 -3.777 -1.427 0.00 0.00 +0.099 C ENDBRANCH 29 32 ENDBRANCH 11 29 ENDBRANCH 1 13 BRANCH 8 33 ATOM 33 C LIG 1 2.861 -4.017 0.607 0.00 0.00 +0.418 C ATOM 34 F LIG 1 2.111 -4.673 1.533 0.00 0.00 -0.166 F ATOM 35 F LIG 1 2.352 -4.370 -0.605 0.00 0.00 -0.166 F ATOM 36 F LIG 1 4.103 -4.569 0.668 0.00 0.00 -0.166 F ENDBRANCH 8 33 BRANCH 6 37 ATOM 37 C LIG 1 5.325 0.350 1.482 0.00 0.00 +0.116 C BRANCH 37 38 ATOM 38 N LIG 1 5.666 1.145 0.304 0.00 0.00 -0.307 NA ATOM 39 H LIG 1 5.691 0.518 -0.501 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 6.971 1.802 0.431 0.00 0.00 +0.082 C ATOM 41 C LIG 1 6.984 3.107 1.248 0.00 0.00 +0.131 C ATOM 42 C LIG 1 8.281 3.789 0.814 0.00 0.00 +0.033 C ATOM 43 C LIG 1 8.574 3.280 -0.598 0.00 0.00 +0.004 C ATOM 44 C LIG 1 7.451 2.303 -0.933 0.00 0.00 +0.021 C BRANCH 41 45 ATOM 45 O LIG 1 7.003 2.882 2.648 0.00 0.00 -0.390 OA ATOM 46 H LIG 1 6.074 2.822 2.931 0.00 0.00 +0.210 HD ENDBRANCH 41 45 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 6 37 TORSDOF 10