REMARK Name = BDB062396 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.480 0.004 -0.606 0.00 0.00 -0.018 A ATOM 2 C LIG 1 -2.048 -0.369 -1.888 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.766 -0.036 -2.339 0.00 0.00 +0.013 A ATOM 4 C LIG 1 0.110 0.667 -1.504 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -0.317 1.056 -0.230 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -1.601 0.725 0.215 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.415 -1.006 0.775 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -6.125 0.305 0.328 0.00 0.00 +0.055 A ATOM 9 C LIG 1 -4.844 0.630 -0.120 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -3.827 -0.338 -0.140 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -4.122 -1.638 0.296 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -5.401 -1.970 0.750 0.00 0.00 +0.025 A BRANCH 7 17 ATOM 13 C LIG 1 -9.702 -4.223 2.386 0.00 0.00 +0.105 C ATOM 14 N LIG 1 -10.063 -2.819 2.200 0.00 0.00 -0.302 NA ATOM 15 C LIG 1 -9.258 -1.929 3.069 0.00 0.00 +0.103 C ATOM 16 C LIG 1 -7.785 -1.734 2.632 0.00 0.00 +0.120 C ATOM 17 N LIG 1 -7.735 -1.283 1.223 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -8.445 -2.211 0.311 0.00 0.00 +0.120 C ATOM 19 C LIG 1 -9.907 -2.399 0.788 0.00 0.00 +0.103 C ENDBRANCH 7 17 BRANCH 8 20 ATOM 20 N LIG 1 -7.206 1.210 0.375 0.00 0.00 -0.280 N ATOM 21 H LIG 1 -8.049 0.764 0.736 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 -7.221 2.535 0.025 0.00 0.00 +0.250 C ATOM 23 O LIG 1 -6.287 3.215 -0.377 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 -8.557 3.166 0.234 0.00 0.00 +0.065 A ATOM 25 C LIG 1 -9.755 2.820 -0.524 0.00 0.00 +0.073 A ATOM 26 C LIG 1 -10.909 3.466 -0.259 0.00 0.00 +0.083 A ATOM 27 C LIG 1 -10.968 4.516 0.788 0.00 0.00 +0.249 A ATOM 28 O LIG 1 -12.015 5.092 1.048 0.00 0.00 -0.268 OA ATOM 29 N LIG 1 -9.784 4.786 1.427 0.00 0.00 -0.328 N ATOM 30 H LIG 1 -9.818 5.516 2.131 0.00 0.00 +0.168 HD ATOM 31 C LIG 1 -8.604 4.138 1.160 0.00 0.00 +0.099 A BRANCH 25 32 ATOM 32 C LIG 1 -9.661 1.785 -1.600 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -8.627 1.999 -2.448 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -9.509 0.541 -1.078 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -10.784 1.736 -2.367 0.00 0.00 -0.166 F ENDBRANCH 25 32 ENDBRANCH 22 24 ENDBRANCH 8 20 ENDBRANCH 1 10 BRANCH 4 36 ATOM 36 C LIG 1 1.485 1.050 -1.934 0.00 0.00 +0.244 C ATOM 37 N LIG 1 2.082 0.243 -2.882 0.00 0.00 -0.309 N ATOM 38 H LIG 1 1.654 -0.639 -3.125 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 2.044 2.016 -1.428 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 3.435 0.498 -3.340 0.00 0.00 +0.132 C BRANCH 40 41 ATOM 41 C LIG 1 4.505 0.064 -2.332 0.00 0.00 +0.178 C BRANCH 41 42 ATOM 42 O LIG 1 5.808 0.111 -2.919 0.00 0.00 -0.377 OA BRANCH 42 43 ATOM 43 C LIG 1 6.189 -1.089 -3.602 0.00 0.00 +0.178 C BRANCH 43 44 ATOM 44 C LIG 1 6.817 -2.109 -2.638 0.00 0.00 +0.129 C BRANCH 44 45 ATOM 45 N LIG 1 8.045 -1.561 -2.063 0.00 0.00 -0.341 N ATOM 46 H LIG 1 7.942 -0.560 -1.840 0.00 0.00 +0.146 HD BRANCH 45 47 ATOM 47 C LIG 1 8.710 -2.255 -1.053 0.00 0.00 +0.040 A ATOM 48 C LIG 1 9.552 -1.601 -0.160 0.00 0.00 +0.070 A ATOM 49 C LIG 1 9.816 -0.171 0.025 0.00 0.00 +0.256 C ATOM 50 N LIG 1 10.759 -0.061 1.011 0.00 0.00 -0.222 N ATOM 51 C LIG 1 11.059 -1.281 1.550 0.00 0.00 +0.255 C ATOM 52 O LIG 1 11.804 -1.547 2.474 0.00 0.00 -0.270 OA ATOM 53 O LIG 1 9.245 0.721 -0.576 0.00 0.00 -0.269 OA ATOM 54 C LIG 1 10.305 -2.273 0.789 0.00 0.00 +0.051 A ATOM 55 C LIG 1 10.282 -3.647 0.914 0.00 0.00 +0.014 A ATOM 56 C LIG 1 9.470 -4.344 0.022 0.00 0.00 +0.003 A ATOM 57 C LIG 1 8.709 -3.658 -0.953 0.00 0.00 +0.024 A BRANCH 50 58 ATOM 58 C LIG 1 11.204 1.191 1.604 0.00 0.00 +0.171 C ATOM 59 C LIG 1 10.094 1.749 2.502 0.00 0.00 +0.240 C ATOM 60 O LIG 1 9.220 1.058 3.021 0.00 0.00 -0.273 OA ATOM 61 N LIG 1 10.168 3.098 2.772 0.00 0.00 -0.255 N ATOM 62 H LIG 1 9.452 3.467 3.383 0.00 0.00 +0.158 HD ATOM 63 C LIG 1 11.054 4.015 2.262 0.00 0.00 +0.219 C ATOM 64 O LIG 1 11.008 5.194 2.599 0.00 0.00 -0.275 OA ATOM 65 C LIG 1 12.122 3.483 1.334 0.00 0.00 +0.098 C ATOM 66 C LIG 1 11.643 2.244 0.591 0.00 0.00 +0.041 C ENDBRANCH 50 58 ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 4 36 TORSDOF 14