REMARK Name = BDB017762 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.516 -0.245 -1.022 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.040 -0.097 -2.369 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.264 -0.586 -2.402 0.00 0.00 +0.050 A ATOM 4 C LIG 1 2.052 -0.587 -3.560 0.00 0.00 +0.064 A ATOM 5 C LIG 1 1.478 -0.077 -4.720 0.00 0.00 +0.125 A ATOM 6 C LIG 1 0.176 0.411 -4.734 0.00 0.00 +0.039 A ATOM 7 F LIG 1 2.189 -0.079 -5.855 0.00 0.00 -0.205 F ATOM 8 N LIG 1 1.550 -1.058 -1.143 0.00 0.00 -0.351 N ATOM 9 H LIG 1 2.400 -1.555 -0.919 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 -0.600 0.404 -3.565 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.516 -0.809 -0.270 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 0.544 -1.171 1.124 0.00 0.00 +0.159 A ATOM 13 N LIG 1 1.597 -1.083 2.016 0.00 0.00 -0.321 N ATOM 14 C LIG 1 1.144 -1.485 3.260 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -0.189 -1.818 3.045 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -0.973 -2.280 4.108 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -0.376 -2.385 5.362 0.00 0.00 +0.126 A ATOM 18 C LIG 1 0.959 -2.050 5.572 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -1.103 -2.833 6.396 0.00 0.00 -0.205 F ATOM 20 C LIG 1 1.756 -1.593 4.517 0.00 0.00 +0.031 A ATOM 21 N LIG 1 -0.532 -1.623 1.735 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 2.953 -0.637 1.763 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 3.233 0.808 2.204 0.00 0.00 +0.099 C ATOM 24 N LIG 1 4.606 1.288 1.971 0.00 0.00 -0.292 N ATOM 25 C LIG 1 5.247 0.898 0.780 0.00 0.00 +0.237 C ATOM 26 O LIG 1 4.632 0.748 -0.278 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 4.556 2.743 2.141 0.00 0.00 +0.145 C ATOM 28 C LIG 1 3.091 3.162 1.952 0.00 0.00 +0.185 C ATOM 29 F LIG 1 2.983 4.054 0.933 0.00 0.00 -0.244 F ATOM 30 C LIG 1 2.348 1.883 1.591 0.00 0.00 +0.063 C BRANCH 25 31 ATOM 31 C LIG 1 6.764 0.586 0.929 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 N LIG 1 7.226 0.017 -0.331 0.00 0.00 -0.302 N ATOM 33 H LIG 1 7.144 0.622 -1.138 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 7.118 -1.343 -0.562 0.00 0.00 +0.230 C ATOM 35 O LIG 1 6.775 -2.148 0.302 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 7.444 -1.759 -2.017 0.00 0.00 +0.137 C ATOM 37 C LIG 1 6.175 -1.633 -2.860 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 7.920 -3.160 -2.069 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 7.304 -3.725 -1.472 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 9.288 -3.283 -1.572 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 7.591 1.788 1.331 0.00 0.00 +0.018 C ATOM 42 C LIG 1 7.998 2.881 0.369 0.00 0.00 +0.006 C ATOM 43 C LIG 1 9.039 1.946 0.925 0.00 0.00 +0.006 C ENDBRANCH 31 41 ENDBRANCH 25 31 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 44 ATOM 44 C LIG 1 -1.894 0.119 -0.539 0.00 0.00 +0.060 C BRANCH 44 47 ATOM 45 C LIG 1 -4.647 1.431 0.371 0.00 0.00 +0.236 C ATOM 46 N LIG 1 -3.391 1.984 0.270 0.00 0.00 -0.294 N ATOM 47 C LIG 1 -2.268 1.615 -0.627 0.00 0.00 +0.083 C ATOM 48 C LIG 1 -1.116 2.521 -0.146 0.00 0.00 +0.061 C ATOM 49 C LIG 1 -1.805 3.673 0.565 0.00 0.00 +0.185 C ATOM 50 F LIG 1 -0.965 4.237 1.460 0.00 0.00 -0.244 F ATOM 51 C LIG 1 -2.956 2.965 1.254 0.00 0.00 +0.145 C ATOM 52 O LIG 1 -5.292 1.564 1.421 0.00 0.00 -0.274 OA BRANCH 45 53 ATOM 53 C LIG 1 -5.235 0.632 -0.817 0.00 0.00 +0.162 C BRANCH 53 54 ATOM 54 C LIG 1 -6.314 1.437 -1.575 0.00 0.00 +0.018 C ATOM 55 C LIG 1 -7.494 1.901 -0.695 0.00 0.00 +0.006 C ATOM 56 C LIG 1 -8.689 2.313 -1.550 0.00 0.00 +0.000 C ATOM 57 C LIG 1 -9.245 1.147 -2.362 0.00 0.00 +0.000 C ATOM 58 C LIG 1 -8.195 0.083 -2.681 0.00 0.00 +0.000 C ATOM 59 C LIG 1 -6.798 0.686 -2.843 0.00 0.00 +0.006 C ENDBRANCH 53 54 BRANCH 53 61 ATOM 60 C LIG 1 -5.149 -1.828 -0.518 0.00 0.00 +0.230 C ATOM 61 N LIG 1 -5.735 -0.610 -0.240 0.00 0.00 -0.302 N ATOM 62 H LIG 1 -6.250 -0.553 0.635 0.00 0.00 +0.150 HD ATOM 63 O LIG 1 -4.503 -2.044 -1.541 0.00 0.00 -0.274 OA BRANCH 60 64 ATOM 64 C LIG 1 -5.358 -2.871 0.602 0.00 0.00 +0.137 C ATOM 65 C LIG 1 -4.701 -4.207 0.232 0.00 0.00 +0.034 C BRANCH 64 67 ATOM 66 C LIG 1 -7.095 -3.684 2.118 0.00 0.00 +0.101 C ATOM 67 N LIG 1 -6.806 -2.979 0.878 0.00 0.00 -0.309 NA ATOM 68 H LIG 1 -7.254 -3.463 0.097 0.00 0.00 +0.122 HD ENDBRANCH 64 67 ENDBRANCH 60 64 ENDBRANCH 53 61 ENDBRANCH 45 53 ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 15