REMARK Name = BDB041988 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.201 0.381 -2.329 0.00 0.00 +0.122 C ENDROOT BRANCH 1 8 ATOM 2 N LIG 1 5.963 0.850 -0.435 0.00 0.00 -0.282 N ATOM 3 C LIG 1 5.711 -0.385 -1.007 0.00 0.00 +0.248 C ATOM 4 O LIG 1 6.460 -1.333 -1.119 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 4.311 -0.375 -1.444 0.00 0.00 +0.044 A ATOM 6 C LIG 1 3.743 0.834 -1.047 0.00 0.00 -0.018 A ATOM 7 C LIG 1 2.415 1.108 -1.326 0.00 0.00 +0.013 A ATOM 8 C LIG 1 1.661 0.141 -2.019 0.00 0.00 +0.002 A ATOM 9 C LIG 1 2.273 -1.072 -2.406 0.00 0.00 +0.129 A ATOM 10 F LIG 1 1.563 -1.989 -3.079 0.00 0.00 -0.205 F ATOM 11 C LIG 1 3.607 -1.348 -2.122 0.00 0.00 +0.052 A ATOM 12 C LIG 1 4.753 1.653 -0.318 0.00 0.00 +0.144 C BRANCH 2 19 ATOM 13 O LIG 1 10.154 -1.583 1.125 0.00 0.00 -0.275 OA ATOM 14 C LIG 1 9.285 -0.763 0.837 0.00 0.00 +0.219 C ATOM 15 N LIG 1 8.337 -0.406 1.758 0.00 0.00 -0.255 N ATOM 16 H LIG 1 8.371 -0.915 2.631 0.00 0.00 +0.158 HD ATOM 17 C LIG 1 7.267 0.435 1.599 0.00 0.00 +0.240 C ATOM 18 O LIG 1 6.402 0.518 2.472 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 7.178 1.214 0.287 0.00 0.00 +0.163 C ATOM 20 C LIG 1 8.468 1.193 -0.530 0.00 0.00 +0.041 C ATOM 21 C LIG 1 9.196 -0.140 -0.532 0.00 0.00 +0.098 C ENDBRANCH 2 19 ENDBRANCH 1 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.706 -0.293 -1.396 0.00 0.00 -0.295 NA ATOM 23 C LIG 1 -2.093 -0.310 -1.925 0.00 0.00 +0.103 C ATOM 24 C LIG 1 -3.156 -0.792 -0.880 0.00 0.00 +0.072 C ATOM 25 N LIG 1 -3.076 0.150 0.248 0.00 0.00 -0.283 NA ATOM 26 C LIG 1 -1.818 -0.255 0.895 0.00 0.00 +0.072 C ATOM 27 C LIG 1 -1.840 -1.787 0.890 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -2.724 -2.149 -0.303 0.00 0.00 +0.022 C ATOM 29 C LIG 1 -0.667 0.273 -0.026 0.00 0.00 +0.103 C BRANCH 25 30 ATOM 30 C LIG 1 -4.247 0.365 1.118 0.00 0.00 +0.118 C BRANCH 30 31 ATOM 31 C LIG 1 -4.989 -0.884 1.599 0.00 0.00 -0.026 A ATOM 32 C LIG 1 -4.713 -1.421 2.869 0.00 0.00 +0.005 A ATOM 33 C LIG 1 -5.393 -2.549 3.333 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.364 -3.154 2.539 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.661 -2.631 1.284 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.981 -1.504 0.817 0.00 0.00 +0.005 A ENDBRANCH 30 31 BRANCH 30 37 ATOM 37 C LIG 1 -5.203 1.460 0.591 0.00 0.00 -0.026 A ATOM 38 C LIG 1 -6.314 1.844 1.372 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -7.195 2.839 0.942 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -6.978 3.485 -0.271 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.877 3.139 -1.049 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -4.996 2.142 -0.620 0.00 0.00 +0.005 A ENDBRANCH 30 37 ENDBRANCH 25 30 ENDBRANCH 1 22 TORSDOF 6