REMARK Name = BDB038451 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.618 -2.249 0.031 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -2.296 -2.110 -0.158 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.827 -0.920 -0.605 0.00 0.00 +0.131 A ATOM 4 C LIG 1 -2.678 0.145 -0.872 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -4.061 -0.003 -0.702 0.00 0.00 -0.011 A ATOM 6 C LIG 1 -4.525 -1.244 -0.264 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.432 -0.822 -0.771 0.00 0.00 -0.248 N ATOM 8 C LIG 1 0.293 0.251 -1.267 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -0.065 1.331 -1.698 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 1.708 -0.139 -1.207 0.00 0.00 +0.043 A ATOM 11 C LIG 1 2.821 0.596 -1.570 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.080 0.004 -1.404 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.170 -1.311 -0.884 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.026 -2.049 -0.522 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.792 -1.431 -0.694 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.416 -1.941 -0.399 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.127 -3.440 0.041 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.398 -3.919 0.106 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.627 -3.525 1.304 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.424 -4.345 -0.697 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.340 0.764 -1.772 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.229 0.984 -0.623 0.00 0.00 -0.298 NA ATOM 23 C LIG 1 7.532 1.498 -1.050 0.00 0.00 +0.088 C ATOM 24 C LIG 1 8.537 1.424 0.118 0.00 0.00 +0.000 C ATOM 25 C LIG 1 9.758 2.292 -0.189 0.00 0.00 +0.009 C ATOM 26 C LIG 1 7.901 1.808 1.466 0.00 0.00 +0.006 C ATOM 27 C LIG 1 6.627 2.617 1.263 0.00 0.00 +0.016 C ATOM 28 C LIG 1 5.614 1.863 0.389 0.00 0.00 +0.085 C ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.983 1.119 -0.983 0.00 0.00 -0.007 A ATOM 30 C LIG 1 -5.903 1.632 -0.034 0.00 0.00 +0.027 A ATOM 31 C LIG 1 -6.719 2.728 -0.378 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.658 3.301 -1.648 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.775 2.792 -2.591 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -4.947 1.718 -2.260 0.00 0.00 +0.009 A BRANCH 30 35 ATOM 35 C LIG 1 -6.024 1.074 1.316 0.00 0.00 +0.164 A ATOM 36 N LIG 1 -7.163 0.519 1.851 0.00 0.00 -0.317 N ATOM 37 C LIG 1 -8.436 0.331 1.209 0.00 0.00 +0.152 C ATOM 38 C LIG 1 -6.840 0.108 3.108 0.00 0.00 +0.225 A ATOM 39 N LIG 1 -5.579 0.373 3.344 0.00 0.00 -0.138 NA ATOM 40 N LIG 1 -5.066 0.979 2.220 0.00 0.00 -0.129 NA ENDBRANCH 30 35 ENDBRANCH 5 29 BRANCH 1 41 ATOM 41 N LIG 1 -4.035 -3.487 0.542 0.00 0.00 -0.329 N ATOM 42 H LIG 1 -3.162 -4.010 0.622 0.00 0.00 +0.147 HD BRANCH 41 44 ATOM 43 C LIG 1 -4.952 -4.737 2.417 0.00 0.00 +0.024 C ATOM 44 C LIG 1 -4.668 -3.353 1.856 0.00 0.00 +0.099 C ENDBRANCH 41 44 ENDBRANCH 1 41 TORSDOF 8