REMARK Name = BDB035681 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.743 -1.475 0.150 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.164 -0.241 0.466 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.665 0.800 0.850 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 1.273 -0.360 0.191 0.00 0.00 +0.043 A ATOM 5 C LIG 1 2.269 0.584 0.369 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.578 0.231 0.013 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.834 -1.057 -0.521 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.808 -2.005 -0.699 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.521 -1.627 -0.326 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.242 -2.396 -0.404 0.00 0.00 +0.150 C ENDROOT BRANCH 1 14 ATOM 11 C LIG 1 -4.493 -4.576 -0.862 0.00 0.00 +0.044 C ATOM 12 C LIG 1 -3.978 -3.311 -0.240 0.00 0.00 -0.048 A ATOM 13 C LIG 1 -2.615 -2.994 -0.302 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -2.116 -1.819 0.276 0.00 0.00 +0.037 A ATOM 15 C LIG 1 -3.011 -0.997 0.981 0.00 0.00 +0.028 A ATOM 16 C LIG 1 -4.380 -1.286 1.079 0.00 0.00 -0.035 A ATOM 17 C LIG 1 -4.844 -2.454 0.446 0.00 0.00 +0.007 A BRANCH 16 18 ATOM 18 C LIG 1 -5.408 -0.405 1.784 0.00 0.00 +0.094 C BRANCH 18 19 ATOM 19 C LIG 1 -6.219 0.459 0.853 0.00 0.00 +0.141 A ATOM 20 N LIG 1 -5.791 1.425 -0.026 0.00 0.00 -0.320 N ATOM 21 C LIG 1 -4.467 1.913 -0.296 0.00 0.00 +0.151 C ATOM 22 C LIG 1 -6.915 1.901 -0.638 0.00 0.00 +0.224 A ATOM 23 N LIG 1 -7.971 1.285 -0.172 0.00 0.00 -0.138 NA ATOM 24 N LIG 1 -7.537 0.387 0.766 0.00 0.00 -0.134 NA ENDBRANCH 18 19 BRANCH 18 25 ATOM 25 C LIG 1 -5.005 0.328 3.062 0.00 0.00 +0.055 C ATOM 26 C LIG 1 -3.968 1.449 3.198 0.00 0.00 +0.166 C ATOM 27 O LIG 1 -3.331 0.777 4.310 0.00 0.00 -0.379 OA ATOM 28 C LIG 1 -4.155 -0.396 4.115 0.00 0.00 +0.166 C ENDBRANCH 18 25 ENDBRANCH 16 18 ENDBRANCH 1 14 BRANCH 8 29 ATOM 29 C LIG 1 3.081 -3.372 -1.269 0.00 0.00 +0.418 C ATOM 30 F LIG 1 4.393 -3.610 -1.532 0.00 0.00 -0.166 F ATOM 31 F LIG 1 2.679 -4.364 -0.428 0.00 0.00 -0.166 F ATOM 32 F LIG 1 2.414 -3.587 -2.435 0.00 0.00 -0.166 F ENDBRANCH 8 29 BRANCH 6 33 ATOM 33 C LIG 1 4.713 1.225 0.157 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 N LIG 1 5.069 1.758 -1.154 0.00 0.00 -0.307 NA ATOM 35 H LIG 1 4.253 2.245 -1.529 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 6.316 2.530 -1.261 0.00 0.00 +0.017 C ATOM 37 C LIG 1 7.542 1.591 -1.111 0.00 0.00 +0.022 C ATOM 38 C LIG 1 8.195 2.696 -0.251 0.00 0.00 +0.004 C ATOM 39 C LIG 1 6.777 3.242 0.037 0.00 0.00 +0.022 C ATOM 40 C LIG 1 6.313 3.387 -2.521 0.00 0.00 +0.027 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 8