REMARK Name = BDB040165 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.602 -0.644 -0.275 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -2.264 -0.635 -0.714 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -1.310 0.184 -0.111 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.641 0.983 0.915 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -2.904 1.013 1.365 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.889 0.210 0.801 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.029 0.187 -0.559 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.042 0.985 -0.025 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.046 1.812 0.868 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.264 0.663 -0.777 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.536 1.182 -0.626 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.548 0.708 -1.474 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.244 -0.286 -2.435 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.941 -0.804 -2.579 0.00 0.00 +0.061 A ATOM 15 C LIG 1 1.959 -0.305 -1.728 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.508 -0.653 -1.638 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.615 -1.855 -3.605 0.00 0.00 +0.418 C ATOM 18 F LIG 1 1.658 -1.441 -4.480 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.680 -2.237 -4.360 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.127 -2.992 -3.036 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 5.960 1.236 -1.337 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.602 0.671 -0.151 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.443 -0.336 -0.143 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.019 1.058 -0.044 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.648 0.193 1.090 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.829 -0.082 0.135 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.875 0.223 -1.038 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.271 2.551 0.071 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -4.731 -1.627 -0.939 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -4.726 -1.662 -2.519 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -5.774 -0.534 -2.492 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -6.178 -1.011 -1.085 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -4.625 -2.980 -0.200 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -5.692 -5.080 1.809 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -6.108 -4.935 0.439 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -5.658 -4.020 -0.482 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -6.263 -4.263 -1.627 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -7.131 -5.312 -1.448 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -7.024 -5.707 -0.203 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -3.255 1.822 2.459 0.00 0.00 -0.326 N ATOM 41 H LIG 1 -4.075 2.370 2.218 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.166 2.652 2.995 0.00 0.00 +0.072 C ATOM 43 C LIG 1 -2.588 3.225 4.349 0.00 0.00 +0.022 C ATOM 44 C LIG 1 -3.469 4.422 4.010 0.00 0.00 +0.002 C ATOM 45 C LIG 1 -2.988 4.922 2.649 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -1.942 3.918 2.166 0.00 0.00 +0.022 C ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 10