REMARK Name = BDB017770 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.733 -0.961 1.178 0.00 0.00 -0.010 A ATOM 2 C LIG 1 2.033 -1.314 -0.180 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.824 -1.515 -0.833 0.00 0.00 +0.050 A ATOM 4 C LIG 1 0.735 -1.857 -2.188 0.00 0.00 +0.064 A ATOM 5 C LIG 1 1.931 -2.001 -2.888 0.00 0.00 +0.125 A ATOM 6 C LIG 1 3.161 -1.830 -2.271 0.00 0.00 +0.039 A ATOM 7 F LIG 1 1.888 -2.316 -4.191 0.00 0.00 -0.205 F ATOM 8 N LIG 1 -0.174 -1.341 0.097 0.00 0.00 -0.351 N ATOM 9 H LIG 1 -1.146 -1.466 -0.152 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 3.225 -1.494 -0.913 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.339 -0.981 1.324 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.441 -0.698 2.510 0.00 0.00 +0.159 A ATOM 13 N LIG 1 -1.799 -0.461 2.647 0.00 0.00 -0.321 N ATOM 14 C LIG 1 -2.059 -0.154 3.972 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -0.817 -0.233 4.589 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -0.698 0.026 5.960 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -1.852 0.358 6.665 0.00 0.00 +0.126 A ATOM 18 C LIG 1 -3.095 0.435 6.044 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -1.765 0.618 7.977 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -3.228 0.175 4.676 0.00 0.00 +0.031 A ATOM 21 N LIG 1 0.150 -0.558 3.683 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 -2.827 -0.529 1.631 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 -2.839 0.673 0.671 0.00 0.00 +0.099 C ATOM 24 N LIG 1 -3.826 0.509 -0.399 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -3.766 -0.570 -1.260 0.00 0.00 +0.237 C ATOM 26 O LIG 1 -2.720 -1.228 -1.334 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 -4.598 1.730 -0.597 0.00 0.00 +0.145 C ATOM 28 C LIG 1 -3.855 2.786 0.212 0.00 0.00 +0.185 C ATOM 29 F LIG 1 -4.710 3.714 0.693 0.00 0.00 -0.244 F ATOM 30 C LIG 1 -3.258 1.980 1.353 0.00 0.00 +0.063 C BRANCH 25 31 ATOM 31 C LIG 1 -4.976 -0.902 -2.190 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 N LIG 1 -6.273 -0.459 -1.696 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -7.020 -0.379 -2.378 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -6.750 -1.000 -0.509 0.00 0.00 +0.230 C ATOM 35 O LIG 1 -6.039 -1.586 0.301 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -8.256 -0.745 -0.309 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -8.769 -1.325 1.006 0.00 0.00 +0.034 C BRANCH 36 38 ATOM 38 N LIG 1 -9.018 -1.185 -1.509 0.00 0.00 -0.309 NA ATOM 39 H LIG 1 -9.997 -0.928 -1.368 0.00 0.00 +0.122 HD ATOM 40 C LIG 1 -8.962 -2.628 -1.734 0.00 0.00 +0.101 C ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -4.703 -0.448 -3.607 0.00 0.00 +0.018 C ATOM 42 C LIG 1 -5.244 0.827 -4.208 0.00 0.00 +0.006 C ATOM 43 C LIG 1 -5.752 -0.501 -4.697 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 2.777 -0.679 2.233 0.00 0.00 +0.060 C BRANCH 44 47 ATOM 45 C LIG 1 5.189 0.966 0.932 0.00 0.00 +0.236 C ATOM 46 N LIG 1 3.921 1.408 1.282 0.00 0.00 -0.294 N ATOM 47 C LIG 1 3.197 0.795 2.413 0.00 0.00 +0.083 C ATOM 48 C LIG 1 2.047 1.769 2.697 0.00 0.00 +0.061 C ATOM 49 C LIG 1 2.632 3.106 2.292 0.00 0.00 +0.185 C ATOM 50 F LIG 1 1.651 3.998 2.020 0.00 0.00 -0.244 F ATOM 51 C LIG 1 3.407 2.749 1.032 0.00 0.00 +0.145 C ATOM 52 O LIG 1 5.746 0.075 1.582 0.00 0.00 -0.274 OA BRANCH 45 53 ATOM 53 C LIG 1 5.934 1.679 -0.240 0.00 0.00 +0.159 C BRANCH 53 54 ATOM 54 N LIG 1 7.289 1.124 -0.382 0.00 0.00 -0.303 N ATOM 55 H LIG 1 7.937 1.385 0.351 0.00 0.00 +0.149 HD ATOM 56 C LIG 1 7.532 -0.120 -0.943 0.00 0.00 +0.230 C ATOM 57 O LIG 1 6.654 -0.815 -1.446 0.00 0.00 -0.274 OA BRANCH 56 58 ATOM 58 C LIG 1 9.014 -0.571 -0.850 0.00 0.00 +0.137 C ATOM 59 C LIG 1 9.958 0.451 -1.486 0.00 0.00 +0.034 C BRANCH 58 60 ATOM 60 N LIG 1 9.191 -1.949 -1.371 0.00 0.00 -0.309 NA ATOM 61 H LIG 1 8.396 -2.497 -1.026 0.00 0.00 +0.122 HD ATOM 62 C LIG 1 9.187 -2.046 -2.826 0.00 0.00 +0.101 C ENDBRANCH 58 60 ENDBRANCH 56 58 ENDBRANCH 53 54 BRANCH 53 64 ATOM 63 C LIG 1 5.869 2.594 -2.613 0.00 0.00 +0.006 C ATOM 64 C LIG 1 5.156 1.751 -1.565 0.00 0.00 +0.028 C ENDBRANCH 53 64 ENDBRANCH 45 53 ENDBRANCH 44 47 ENDBRANCH 1 44 TORSDOF 15