REMARK Name = BDB017768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.793 1.164 0.154 0.00 0.00 -0.010 A ATOM 2 C LIG 1 2.217 2.503 -0.154 0.00 0.00 +0.004 A ATOM 3 C LIG 1 1.150 3.143 -0.770 0.00 0.00 +0.050 A ATOM 4 C LIG 1 1.213 4.465 -1.225 0.00 0.00 +0.064 A ATOM 5 C LIG 1 2.414 5.146 -1.033 0.00 0.00 +0.125 A ATOM 6 C LIG 1 3.504 4.548 -0.415 0.00 0.00 +0.039 A ATOM 7 F LIG 1 2.517 6.414 -1.457 0.00 0.00 -0.205 F ATOM 8 N LIG 1 0.115 2.241 -0.818 0.00 0.00 -0.351 N ATOM 9 H LIG 1 -0.764 2.466 -1.255 0.00 0.00 +0.166 HD ATOM 10 C LIG 1 3.417 3.225 0.032 0.00 0.00 +0.013 A ATOM 11 C LIG 1 0.460 1.039 -0.251 0.00 0.00 +0.087 A ENDROOT BRANCH 11 12 ATOM 12 C LIG 1 -0.407 -0.110 -0.144 0.00 0.00 +0.159 A ATOM 13 N LIG 1 -1.789 -0.201 -0.093 0.00 0.00 -0.321 N ATOM 14 C LIG 1 -2.109 -1.502 0.275 0.00 0.00 +0.069 A ATOM 15 C LIG 1 -0.895 -2.175 0.246 0.00 0.00 +0.092 A ATOM 16 C LIG 1 -0.841 -3.547 0.521 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -2.030 -4.194 0.843 0.00 0.00 +0.126 A ATOM 18 C LIG 1 -3.242 -3.513 0.901 0.00 0.00 +0.040 A ATOM 19 F LIG 1 -2.007 -5.505 1.121 0.00 0.00 -0.205 F ATOM 20 C LIG 1 -3.308 -2.144 0.617 0.00 0.00 +0.031 A ATOM 21 N LIG 1 0.118 -1.315 -0.049 0.00 0.00 -0.226 NA BRANCH 13 22 ATOM 22 C LIG 1 -2.801 0.805 -0.381 0.00 0.00 +0.146 C BRANCH 22 23 ATOM 23 C LIG 1 -3.459 0.606 -1.774 0.00 0.00 +0.099 C ATOM 24 N LIG 1 -4.579 1.534 -2.016 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -5.895 1.457 -1.607 0.00 0.00 +0.237 C ATOM 26 O LIG 1 -6.663 2.408 -1.796 0.00 0.00 -0.274 OA ATOM 27 C LIG 1 -4.165 2.653 -2.857 0.00 0.00 +0.145 C ATOM 28 C LIG 1 -2.697 2.408 -3.163 0.00 0.00 +0.185 C ATOM 29 F LIG 1 -1.941 3.056 -2.233 0.00 0.00 -0.244 F ATOM 30 C LIG 1 -2.526 0.910 -2.957 0.00 0.00 +0.063 C BRANCH 25 31 ATOM 31 C LIG 1 -6.412 0.146 -0.967 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 -7.154 -0.791 -1.977 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -6.212 -1.247 -3.108 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -7.632 -2.061 -1.235 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -8.382 -0.119 -2.621 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 36 ATOM 36 N LIG 1 -7.279 0.547 0.136 0.00 0.00 -0.302 N ATOM 37 H LIG 1 -8.126 1.069 -0.079 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -6.809 0.732 1.419 0.00 0.00 +0.230 C ATOM 39 O LIG 1 -5.680 0.394 1.766 0.00 0.00 -0.274 OA BRANCH 38 40 ATOM 40 C LIG 1 -7.809 1.466 2.344 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -7.441 1.315 3.817 0.00 0.00 +0.034 C BRANCH 40 42 ATOM 42 N LIG 1 -9.211 1.100 2.025 0.00 0.00 -0.309 NA ATOM 43 H LIG 1 -9.835 1.735 2.527 0.00 0.00 +0.122 HD ATOM 44 C LIG 1 -9.559 -0.268 2.392 0.00 0.00 +0.101 C ENDBRANCH 40 42 ENDBRANCH 38 40 ENDBRANCH 31 36 ENDBRANCH 25 31 ENDBRANCH 22 23 ENDBRANCH 13 22 ENDBRANCH 11 12 BRANCH 1 45 ATOM 45 C LIG 1 2.677 0.137 0.825 0.00 0.00 +0.060 C BRANCH 45 48 ATOM 46 C LIG 1 5.838 -0.363 1.285 0.00 0.00 +0.236 C ATOM 47 N LIG 1 4.857 -1.082 0.637 0.00 0.00 -0.294 N ATOM 48 C LIG 1 3.777 -0.416 -0.108 0.00 0.00 +0.083 C ATOM 49 C LIG 1 3.289 -1.494 -1.086 0.00 0.00 +0.061 C ATOM 50 C LIG 1 3.576 -2.799 -0.362 0.00 0.00 +0.185 C ATOM 51 F LIG 1 2.605 -3.051 0.555 0.00 0.00 -0.244 F ATOM 52 C LIG 1 4.878 -2.516 0.370 0.00 0.00 +0.145 C ATOM 53 O LIG 1 5.822 0.874 1.319 0.00 0.00 -0.274 OA BRANCH 46 54 ATOM 54 C LIG 1 6.978 -1.143 1.990 0.00 0.00 +0.162 C BRANCH 54 56 ATOM 55 C LIG 1 8.830 -0.758 0.435 0.00 0.00 +0.230 C ATOM 56 N LIG 1 8.214 -0.460 1.634 0.00 0.00 -0.302 N ATOM 57 H LIG 1 8.283 0.497 1.956 0.00 0.00 +0.150 HD ATOM 58 O LIG 1 8.498 -1.716 -0.263 0.00 0.00 -0.274 OA BRANCH 55 59 ATOM 59 C LIG 1 9.928 0.247 0.015 0.00 0.00 +0.137 C ATOM 60 C LIG 1 9.251 1.380 -0.757 0.00 0.00 +0.034 C BRANCH 59 62 ATOM 61 C LIG 1 11.995 0.365 -1.307 0.00 0.00 +0.101 C ATOM 62 N LIG 1 10.960 -0.481 -0.746 0.00 0.00 -0.309 NA ATOM 63 H LIG 1 10.499 -1.022 -1.480 0.00 0.00 +0.122 HD ENDBRANCH 59 62 ENDBRANCH 55 59 ENDBRANCH 54 56 BRANCH 54 64 ATOM 64 C LIG 1 6.821 -1.082 3.488 0.00 0.00 +0.018 C ATOM 65 C LIG 1 6.170 -2.217 4.240 0.00 0.00 +0.006 C ATOM 66 C LIG 1 7.648 -1.976 4.379 0.00 0.00 +0.006 C ENDBRANCH 54 64 ENDBRANCH 46 54 ENDBRANCH 45 48 ENDBRANCH 1 45 TORSDOF 15