REMARK Name = BDB041918 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.788 -0.126 1.103 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.846 0.274 0.059 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.007 -0.760 0.018 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.177 -0.374 -0.101 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.669 -2.127 0.009 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.398 -2.476 0.486 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -1.812 -3.729 0.678 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.457 -3.605 0.748 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.263 -2.311 1.009 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.450 -1.565 0.912 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.405 1.684 -0.062 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.211 0.947 -0.083 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.488 0.655 1.099 0.00 0.00 -0.037 A ATOM 14 C LIG 1 0.058 1.093 2.319 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.254 1.810 2.352 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.924 2.106 1.168 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.134 1.980 -1.348 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.233 -0.038 -2.244 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.270 1.105 -1.495 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.087 1.274 -0.918 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 2.297 -0.349 -2.972 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.724 -1.739 -3.123 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.448 -0.904 -2.105 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 5.239 -0.889 -0.819 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.881 0.416 -0.550 0.00 0.00 -0.293 NA ATOM 26 C LIG 1 6.656 0.345 0.708 0.00 0.00 +0.120 C ATOM 27 C LIG 1 7.970 0.162 -0.092 0.00 0.00 +0.089 C ATOM 28 C LIG 1 9.075 1.144 0.273 0.00 0.00 +0.044 C ATOM 29 C LIG 1 7.128 0.555 -1.333 0.00 0.00 +0.120 C BRANCH 27 30 ATOM 30 O LIG 1 8.510 -1.185 -0.094 0.00 0.00 -0.386 OA ATOM 31 H LIG 1 9.171 -1.193 -0.808 0.00 0.00 +0.210 HD ENDBRANCH 27 30 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -2.393 -4.984 1.007 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.632 -5.059 1.657 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -4.166 -6.303 1.999 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.460 -7.472 1.714 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.211 -7.401 1.100 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -1.670 -6.161 0.758 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.443 1.592 0.330 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -4.399 1.564 0.671 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.066 2.707 -0.386 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -2.158 2.706 -1.211 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.848 3.953 -0.145 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -3.812 4.960 -1.121 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -4.508 6.166 -0.939 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -5.258 6.343 0.234 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -5.288 5.349 1.214 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -4.581 4.160 1.030 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -4.474 7.242 -1.997 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -3.346 7.217 -2.758 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -5.517 7.148 -2.866 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -4.537 8.499 -1.472 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -4.614 -3.023 -0.659 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -4.664 -2.784 -2.166 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 12