REMARK Name = BDB021748 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.414 -1.045 -1.254 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -2.650 -0.390 -1.320 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.657 0.874 -0.770 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -1.972 1.019 -0.045 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -3.644 -0.927 -1.802 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.692 1.828 -0.846 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -3.619 2.928 0.022 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -4.596 3.941 0.000 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -5.659 3.833 -0.903 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -5.721 2.748 -1.769 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -6.735 2.666 -2.640 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.749 1.752 -1.753 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -4.518 5.101 0.959 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -5.094 6.236 0.476 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -5.138 4.836 2.141 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.237 5.439 1.276 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 2.758 -0.898 -0.353 0.00 0.00 -0.298 NA ATOM 18 C LIG 1 1.864 -0.084 0.486 0.00 0.00 +0.086 C ATOM 19 C LIG 1 0.410 -0.544 0.407 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -0.117 -0.355 -1.021 0.00 0.00 +0.080 C ATOM 21 C LIG 1 0.959 -0.638 -2.087 0.00 0.00 +0.038 C ATOM 22 C LIG 1 2.106 -1.479 -1.533 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 3.990 -0.167 -0.709 0.00 0.00 +0.120 C BRANCH 23 25 ATOM 24 C LIG 1 5.148 1.538 0.827 0.00 0.00 +0.029 A ATOM 25 C LIG 1 4.839 0.207 0.493 0.00 0.00 -0.018 A ATOM 26 C LIG 1 5.351 -0.827 1.302 0.00 0.00 +0.006 A ATOM 27 C LIG 1 6.144 -0.545 2.414 0.00 0.00 +0.000 A ATOM 28 C LIG 1 6.443 0.774 2.736 0.00 0.00 +0.001 A ATOM 29 C LIG 1 5.947 1.812 1.946 0.00 0.00 +0.017 A BRANCH 24 31 ATOM 30 C LIG 1 4.271 3.589 -0.576 0.00 0.00 +0.009 C ATOM 31 C LIG 1 4.668 2.650 0.059 0.00 0.00 -0.069 C ENDBRANCH 24 31 ENDBRANCH 23 25 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 32 ATOM 32 C LIG 1 -1.431 -2.499 -1.485 0.00 0.00 +0.144 C BRANCH 32 33 ATOM 33 C LIG 1 -1.569 -3.313 -0.216 0.00 0.00 -0.030 A ATOM 34 C LIG 1 -2.725 -3.225 0.574 0.00 0.00 +0.005 A ATOM 35 C LIG 1 -2.852 -3.982 1.740 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.827 -4.843 2.128 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -0.679 -4.951 1.347 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -0.553 -4.196 0.180 0.00 0.00 +0.005 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 8