REMARK Name = BDB011416 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.784 0.011 -0.181 0.00 0.00 -0.336 N ATOM 2 C LIG 1 -0.422 -0.525 -0.528 0.00 0.00 +0.057 A ATOM 3 C LIG 1 -1.821 -0.060 -0.742 0.00 0.00 +0.159 C ATOM 4 N LIG 1 -2.434 -1.333 -1.248 0.00 0.00 -0.254 N ATOM 5 C LIG 1 -1.518 -2.414 -1.244 0.00 0.00 +0.253 C ATOM 6 O LIG 1 -1.667 -3.581 -1.566 0.00 0.00 -0.270 OA ATOM 7 C LIG 1 -0.271 -1.851 -0.806 0.00 0.00 +0.061 A ATOM 8 C LIG 1 1.058 -2.202 -0.595 0.00 0.00 +0.041 A ATOM 9 C LIG 1 1.719 -1.039 -0.206 0.00 0.00 +0.057 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -3.780 -1.410 -1.721 0.00 0.00 +0.039 A ATOM 11 C LIG 1 -4.521 -0.248 -1.993 0.00 0.00 +0.046 A ATOM 12 C LIG 1 -5.843 -0.321 -2.446 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 -6.706 1.136 -2.761 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 -6.446 -1.557 -2.641 0.00 0.00 +0.142 A ATOM 15 F LIG 1 -7.711 -1.648 -3.074 0.00 0.00 -0.204 F ATOM 16 C LIG 1 -5.736 -2.721 -2.389 0.00 0.00 +0.041 A ATOM 17 C LIG 1 -4.413 -2.645 -1.934 0.00 0.00 +0.026 A ENDBRANCH 4 10 BRANCH 3 18 ATOM 18 C LIG 1 -2.493 0.433 0.533 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.047 1.723 0.588 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.676 2.185 1.748 0.00 0.00 +0.019 A ATOM 21 C LIG 1 -3.761 1.363 2.876 0.00 0.00 +0.052 A ATOM 22 C LIG 1 -3.217 0.078 2.836 0.00 0.00 +0.019 A ATOM 23 C LIG 1 -2.591 -0.384 1.675 0.00 0.00 +0.007 A BRANCH 21 24 ATOM 24 C LIG 1 -4.401 1.839 4.067 0.00 0.00 +0.099 C ATOM 25 N LIG 1 -4.914 2.232 5.031 0.00 0.00 -0.191 NA ENDBRANCH 21 24 ENDBRANCH 3 18 BRANCH 9 26 ATOM 26 C LIG 1 3.147 -0.894 0.071 0.00 0.00 +0.078 A ATOM 27 C LIG 1 3.702 -0.827 1.339 0.00 0.00 +0.230 A ATOM 28 N LIG 1 5.020 -0.673 1.574 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 5.808 -0.612 0.494 0.00 0.00 +0.321 A ATOM 30 N LIG 1 5.393 -0.679 -0.781 0.00 0.00 -0.202 NA ATOM 31 C LIG 1 4.064 -0.830 -0.959 0.00 0.00 +0.131 A BRANCH 27 32 ATOM 32 O LIG 1 2.840 -0.911 2.418 0.00 0.00 -0.479 OA ATOM 33 C LIG 1 3.506 -0.942 3.676 0.00 0.00 +0.279 C ENDBRANCH 27 32 BRANCH 29 34 ATOM 34 O LIG 1 7.147 -0.448 0.773 0.00 0.00 -0.466 OA ATOM 35 C LIG 1 7.967 -0.487 -0.387 0.00 0.00 +0.280 C ENDBRANCH 29 34 ENDBRANCH 9 26 BRANCH 1 36 ATOM 36 C LIG 1 1.108 1.409 0.124 0.00 0.00 +0.110 C ATOM 37 C LIG 1 0.750 1.777 1.564 0.00 0.00 +0.033 C BRANCH 36 38 ATOM 38 C LIG 1 0.517 2.434 -0.862 0.00 0.00 +0.184 C BRANCH 38 40 ATOM 39 C LIG 1 2.086 2.462 -2.656 0.00 0.00 +0.194 C ATOM 40 O LIG 1 0.771 2.124 -2.233 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 9