REMARK Name = BDB039989 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.054 0.822 -0.388 0.00 0.00 -0.263 N ATOM 2 C LIG 1 1.030 1.648 -0.707 0.00 0.00 +0.251 C ATOM 3 O LIG 1 1.104 2.652 -1.391 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.208 1.087 -0.030 0.00 0.00 +0.043 A ATOM 5 C LIG 1 3.512 1.546 -0.039 0.00 0.00 +0.018 A ATOM 6 C LIG 1 4.470 0.831 0.695 0.00 0.00 -0.032 A ATOM 7 C LIG 1 4.075 -0.321 1.418 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.742 -0.776 1.415 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.819 -0.045 0.673 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.356 -0.276 0.476 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -3.753 0.160 -0.836 0.00 0.00 -0.039 A ATOM 12 C LIG 1 -2.396 0.064 -0.434 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.400 0.984 -0.821 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -1.787 2.049 -1.634 0.00 0.00 +0.023 A ATOM 15 C LIG 1 -3.114 2.193 -2.036 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.076 1.264 -1.640 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 -4.861 -0.936 -0.377 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -5.971 -1.327 -1.418 0.00 0.00 +0.087 C ATOM 19 C LIG 1 -5.087 -2.504 -1.869 0.00 0.00 +0.251 C ATOM 20 F LIG 1 -4.285 -2.267 -2.929 0.00 0.00 -0.206 F ATOM 21 F LIG 1 -5.746 -3.656 -2.129 0.00 0.00 -0.206 F ATOM 22 C LIG 1 -4.403 -2.438 -0.490 0.00 0.00 +0.087 C BRANCH 17 23 ATOM 23 C LIG 1 -5.402 -0.602 1.032 0.00 0.00 +0.088 C BRANCH 23 26 ATOM 24 C LIG 1 -8.360 -0.845 2.000 0.00 0.00 +0.151 C ATOM 25 N LIG 1 -7.732 0.332 1.464 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.436 0.476 1.035 0.00 0.00 +0.134 A ATOM 27 N LIG 1 -6.271 1.723 0.642 0.00 0.00 -0.135 NA ATOM 28 N LIG 1 -7.463 2.388 0.790 0.00 0.00 -0.138 NA ATOM 29 C LIG 1 -8.330 1.541 1.289 0.00 0.00 +0.224 A ENDBRANCH 23 26 ENDBRANCH 17 23 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 30 ATOM 30 C LIG 1 2.322 -2.003 2.178 0.00 0.00 +0.418 C ATOM 31 F LIG 1 1.802 -2.963 1.365 0.00 0.00 -0.166 F ATOM 32 F LIG 1 1.350 -1.731 3.093 0.00 0.00 -0.166 F ATOM 33 F LIG 1 3.332 -2.597 2.868 0.00 0.00 -0.166 F ENDBRANCH 8 30 BRANCH 6 34 ATOM 34 C LIG 1 5.913 1.300 0.723 0.00 0.00 +0.120 C BRANCH 34 35 ATOM 35 N LIG 1 6.514 1.365 -0.620 0.00 0.00 -0.288 NA ATOM 36 C LIG 1 6.767 -0.034 -1.156 0.00 0.00 +0.142 C ATOM 37 C LIG 1 8.212 -0.204 -0.941 0.00 0.00 +0.081 A ATOM 38 C LIG 1 8.819 0.987 -0.591 0.00 0.00 +0.008 A ATOM 39 C LIG 1 10.138 0.687 -0.409 0.00 0.00 +0.110 A ATOM 40 N LIG 1 10.227 -0.664 -0.661 0.00 0.00 -0.284 N ATOM 41 H LIG 1 11.053 -1.253 -0.632 0.00 0.00 +0.188 HD ATOM 42 N LIG 1 9.039 -1.241 -0.978 0.00 0.00 -0.177 NA ATOM 43 C LIG 1 7.845 2.080 -0.544 0.00 0.00 +0.123 C ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 7