REMARK Name = BDB041180 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.442 -0.999 -1.022 0.00 0.00 -0.305 N ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.265 -2.666 -0.896 0.00 0.00 +0.178 A ATOM 3 C LIG 1 -1.662 -1.474 -0.480 0.00 0.00 +0.168 A ATOM 4 N LIG 1 -2.212 -0.688 0.472 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 -3.394 -1.063 0.988 0.00 0.00 +0.169 A ATOM 6 N LIG 1 -4.066 -2.170 0.634 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 -3.475 -2.950 -0.294 0.00 0.00 +0.162 A BRANCH 5 8 ATOM 8 C LIG 1 -4.012 -0.173 1.954 0.00 0.00 +0.102 A ATOM 9 C LIG 1 -4.366 1.141 1.636 0.00 0.00 +0.062 A ATOM 10 N LIG 1 -4.935 1.965 2.556 0.00 0.00 -0.239 NA ATOM 11 C LIG 1 -5.155 1.469 3.778 0.00 0.00 +0.225 A ATOM 12 N LIG 1 -4.863 0.233 4.185 0.00 0.00 -0.201 NA ATOM 13 C LIG 1 -4.291 -0.562 3.257 0.00 0.00 +0.229 A BRANCH 9 14 ATOM 14 C LIG 1 -4.139 1.724 0.250 0.00 0.00 +0.039 C ATOM 15 C LIG 1 -4.978 1.248 -0.916 0.00 0.00 +0.010 C ATOM 16 C LIG 1 -5.174 2.631 -0.376 0.00 0.00 +0.010 C ENDBRANCH 9 14 BRANCH 13 17 ATOM 17 O LIG 1 -3.918 -1.841 3.639 0.00 0.00 -0.479 OA ATOM 18 C LIG 1 -4.314 -2.185 4.962 0.00 0.00 +0.279 C ENDBRANCH 13 17 ENDBRANCH 5 8 BRANCH 2 20 ATOM 19 C LIG 1 -2.301 -4.622 -2.253 0.00 0.00 +0.277 C ATOM 20 O LIG 1 -1.626 -3.450 -1.815 0.00 0.00 -0.490 OA ENDBRANCH 2 20 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 C LIG 1 -0.400 -0.786 -2.487 0.00 0.00 +0.075 C ATOM 22 C LIG 1 -1.246 0.281 -3.130 0.00 0.00 +0.024 C ATOM 23 C LIG 1 0.242 0.449 -3.060 0.00 0.00 +0.024 C ENDBRANCH 1 21 BRANCH 1 24 ATOM 24 C LIG 1 0.688 -1.746 -0.453 0.00 0.00 +0.142 C BRANCH 24 25 ATOM 25 C LIG 1 1.941 -0.894 -0.431 0.00 0.00 -0.030 A ATOM 26 C LIG 1 3.062 -1.242 -1.196 0.00 0.00 +0.006 A ATOM 27 C LIG 1 4.208 -0.442 -1.174 0.00 0.00 +0.012 A ATOM 28 C LIG 1 4.262 0.712 -0.381 0.00 0.00 +0.017 A ATOM 29 C LIG 1 3.134 1.071 0.366 0.00 0.00 +0.012 A ATOM 30 C LIG 1 1.987 0.272 0.347 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 5.476 1.530 -0.386 0.00 0.00 +0.141 A ATOM 32 N LIG 1 6.149 1.982 0.730 0.00 0.00 -0.333 N ATOM 33 C LIG 1 5.843 1.689 2.110 0.00 0.00 +0.150 C ATOM 34 C LIG 1 7.221 2.724 0.315 0.00 0.00 +0.119 A ATOM 35 C LIG 1 7.203 2.675 -1.067 0.00 0.00 +0.162 A ATOM 36 N LIG 1 6.120 1.910 -1.476 0.00 0.00 -0.224 NA BRANCH 35 37 ATOM 37 C LIG 1 8.155 3.305 -2.041 0.00 0.00 +0.436 C ATOM 38 F LIG 1 7.568 4.285 -2.779 0.00 0.00 -0.164 F ATOM 39 F LIG 1 8.679 2.406 -2.916 0.00 0.00 -0.164 F ATOM 40 F LIG 1 9.214 3.885 -1.409 0.00 0.00 -0.164 F ENDBRANCH 35 37 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 1 24 TORSDOF 10