REMARK Name = BDB016880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.253 0.060 0.334 0.00 0.00 +0.147 A ATOM 2 N LIG 1 2.245 -0.200 -0.607 0.00 0.00 -0.322 N ATOM 3 C LIG 1 1.076 0.118 0.013 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -0.380 0.174 -0.239 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -0.841 0.788 1.055 0.00 0.00 -0.253 N ATOM 6 C LIG 1 0.231 0.978 1.975 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.224 1.415 3.114 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 1.405 0.552 1.258 0.00 0.00 +0.150 A ATOM 9 N LIG 1 2.735 0.482 1.484 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.212 1.118 1.312 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.160 1.085 0.269 0.00 0.00 +0.053 A ATOM 12 C LIG 1 -4.505 1.356 0.570 0.00 0.00 +0.094 A ATOM 13 C LIG 1 -4.948 1.670 1.850 0.00 0.00 +0.154 A ATOM 14 N LIG 1 -6.304 1.885 1.814 0.00 0.00 -0.126 NA ATOM 15 N LIG 1 -6.725 1.708 0.568 0.00 0.00 -0.065 NA ATOM 16 C LIG 1 -4.011 1.724 2.896 0.00 0.00 +0.151 A ATOM 17 N LIG 1 -5.653 1.394 -0.174 0.00 0.00 -0.247 N ATOM 18 C LIG 1 -5.824 1.136 -1.580 0.00 0.00 +0.175 C ATOM 19 C LIG 1 -2.656 1.461 2.602 0.00 0.00 +0.071 A BRANCH 16 20 ATOM 20 O LIG 1 -4.261 2.034 4.226 0.00 0.00 -0.493 OA ATOM 21 C LIG 1 -5.616 1.900 4.637 0.00 0.00 +0.277 C ENDBRANCH 16 20 ENDBRANCH 5 10 BRANCH 4 22 ATOM 22 C LIG 1 -1.001 -1.194 -0.491 0.00 0.00 -0.021 A ATOM 23 C LIG 1 -1.602 -1.477 -1.732 0.00 0.00 +0.007 A ATOM 24 C LIG 1 -2.184 -2.723 -1.976 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.168 -3.704 -0.987 0.00 0.00 +0.041 A ATOM 26 CL LIG 1 -2.888 -5.234 -1.291 0.00 0.00 -0.084 Cl ATOM 27 C LIG 1 -1.581 -3.446 0.249 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -1.001 -2.198 0.496 0.00 0.00 +0.007 A ENDBRANCH 4 22 BRANCH 1 30 ATOM 29 C LIG 1 5.446 0.593 -0.790 0.00 0.00 +0.225 A ATOM 30 C LIG 1 4.688 -0.138 0.131 0.00 0.00 +0.079 A ATOM 31 C LIG 1 5.366 -1.078 0.919 0.00 0.00 +0.018 A ATOM 32 C LIG 1 6.733 -1.271 0.749 0.00 0.00 +0.021 A ATOM 33 C LIG 1 7.386 -0.512 -0.206 0.00 0.00 +0.114 A ATOM 34 N LIG 1 6.774 0.403 -0.989 0.00 0.00 -0.221 NA BRANCH 29 36 ATOM 35 C LIG 1 5.671 2.326 -2.356 0.00 0.00 +0.279 C ATOM 36 O LIG 1 4.788 1.534 -1.564 0.00 0.00 -0.479 OA ENDBRANCH 29 36 ENDBRANCH 1 30 BRANCH 2 37 ATOM 37 C LIG 1 2.450 -0.724 -1.953 0.00 0.00 +0.083 C ATOM 38 C LIG 1 2.117 -2.211 -2.054 0.00 0.00 +0.030 C ATOM 39 C LIG 1 1.745 0.100 -3.029 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6