REMARK Name = BDB005308 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.625 -0.505 0.758 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.734 0.041 -0.172 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.456 -0.572 0.071 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.842 -0.574 -0.434 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.437 -1.579 0.496 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.487 -2.136 1.399 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.614 -3.045 2.201 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.261 -1.436 1.098 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.016 -1.393 1.541 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.804 -1.974 0.429 0.00 0.00 +0.074 A ATOM 11 C LIG 1 -4.510 -2.401 1.566 0.00 0.00 +0.163 A ATOM 12 F LIG 1 -3.945 -2.327 2.781 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -5.848 -2.795 1.477 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.712 -3.297 2.881 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.511 -2.760 0.253 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -5.837 -2.313 -0.880 0.00 0.00 +0.003 A ATOM 17 C LIG 1 -4.498 -1.916 -0.791 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 21 ATOM 18 C LIG 1 5.624 0.516 1.297 0.00 0.00 +0.321 A ATOM 19 N LIG 1 5.357 -0.380 0.335 0.00 0.00 -0.159 NA ATOM 20 C LIG 1 4.057 -0.710 0.182 0.00 0.00 +0.231 A ATOM 21 C LIG 1 3.026 -0.151 0.915 0.00 0.00 +0.097 A ATOM 22 C LIG 1 3.433 0.734 1.890 0.00 0.00 +0.133 A ATOM 23 N LIG 1 4.715 1.102 2.088 0.00 0.00 -0.202 NA BRANCH 18 25 ATOM 24 C LIG 1 7.872 0.190 0.757 0.00 0.00 +0.280 C ATOM 25 O LIG 1 6.921 0.922 1.517 0.00 0.00 -0.466 OA ENDBRANCH 18 25 BRANCH 20 26 ATOM 26 O LIG 1 3.719 -1.623 -0.803 0.00 0.00 -0.479 OA ATOM 27 C LIG 1 4.840 -2.314 -1.344 0.00 0.00 +0.279 C ENDBRANCH 20 26 ENDBRANCH 1 21 BRANCH 4 28 ATOM 28 C LIG 1 -2.512 0.787 -0.353 0.00 0.00 -0.021 A ATOM 29 C LIG 1 -2.921 1.438 -1.529 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.532 2.694 -1.474 0.00 0.00 +0.019 A ATOM 31 C LIG 1 -3.745 3.320 -0.242 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -3.342 2.684 0.934 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -2.730 1.429 0.879 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -4.372 4.608 -0.190 0.00 0.00 +0.099 C ATOM 35 N LIG 1 -4.876 5.653 -0.158 0.00 0.00 -0.191 NA ENDBRANCH 31 34 ENDBRANCH 4 28 BRANCH 2 36 ATOM 36 C LIG 1 0.945 1.096 -1.157 0.00 0.00 +0.083 C ATOM 37 C LIG 1 2.010 0.775 -2.204 0.00 0.00 +0.030 C ATOM 38 C LIG 1 1.175 2.461 -0.511 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7