REMARK Name = BDB035543 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.466 -1.211 0.237 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.088 -1.001 0.035 0.00 0.00 +0.049 A ATOM 3 C LIG 1 -1.579 0.258 -0.282 0.00 0.00 +0.132 A ATOM 4 N LIG 1 -2.387 1.326 -0.433 0.00 0.00 -0.198 NA ATOM 5 C LIG 1 -3.706 1.147 -0.234 0.00 0.00 +0.217 A ATOM 6 C LIG 1 -4.272 -0.071 0.102 0.00 0.00 +0.072 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.202 0.482 -0.453 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.837 -0.417 -0.256 0.00 0.00 +0.253 C ATOM 9 O LIG 1 0.822 -1.579 0.106 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.079 0.308 -0.561 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.381 -0.153 -0.524 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.406 0.743 -0.863 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.082 2.076 -1.211 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.749 2.532 -1.241 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.754 1.616 -0.910 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.271 1.800 -0.844 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.404 3.950 -1.611 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.596 4.014 -2.705 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.736 4.594 -0.616 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.488 4.720 -1.898 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.850 0.285 -0.820 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.306 0.212 0.563 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.250 1.146 0.969 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.578 -0.475 0.831 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.433 -1.999 0.585 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.827 -1.954 -0.082 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.608 -0.443 -0.327 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.115 -0.094 2.206 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.088 -2.643 0.620 0.00 0.00 +0.057 C ATOM 30 C LIG 1 -3.364 -3.958 0.117 0.00 0.00 +0.030 C ATOM 31 C LIG 1 -4.341 -3.969 -1.026 0.00 0.00 +0.020 C ATOM 32 C LIG 1 -3.880 -3.534 -2.384 0.00 0.00 +0.169 C ATOM 33 O LIG 1 -4.188 -4.855 -2.919 0.00 0.00 -0.379 OA ATOM 34 C LIG 1 -4.764 -5.261 -1.642 0.00 0.00 +0.169 C ATOM 35 C LIG 1 -5.320 -3.121 -0.267 0.00 0.00 +0.030 C BRANCH 29 38 ATOM 36 C LIG 1 -2.081 -2.713 3.152 0.00 0.00 +0.151 C ATOM 37 N LIG 1 -3.517 -2.717 3.207 0.00 0.00 -0.320 N ATOM 38 C LIG 1 -4.407 -2.688 2.167 0.00 0.00 +0.144 A ATOM 39 N LIG 1 -5.630 -2.679 2.655 0.00 0.00 -0.134 NA ATOM 40 N LIG 1 -5.542 -2.717 4.025 0.00 0.00 -0.138 NA ATOM 41 C LIG 1 -4.269 -2.735 4.341 0.00 0.00 +0.224 A ENDBRANCH 29 38 ENDBRANCH 1 29 BRANCH 5 42 ATOM 42 O LIG 1 -4.575 2.210 -0.354 0.00 0.00 -0.473 OA BRANCH 42 43 ATOM 43 C LIG 1 -3.962 3.447 -0.699 0.00 0.00 +0.175 C ATOM 44 C LIG 1 -5.043 4.434 -1.135 0.00 0.00 +0.044 C ATOM 45 C LIG 1 -4.383 5.798 -0.990 0.00 0.00 +0.004 C ATOM 46 C LIG 1 -3.318 5.632 0.095 0.00 0.00 +0.004 C ATOM 47 C LIG 1 -3.360 4.165 0.507 0.00 0.00 +0.044 C ENDBRANCH 42 43 ENDBRANCH 5 42 TORSDOF 9