REMARK Name = LIG001043 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.433 2.980 1.942 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -1.936 2.437 0.755 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -0.837 1.545 0.761 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.225 1.195 1.981 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -0.709 1.792 3.158 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -1.788 2.682 3.143 0.00 0.00 +0.030 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 -5.591 1.206 -1.254 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -4.961 1.898 -0.202 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -5.151 3.271 -0.026 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -6.072 3.947 -0.860 0.00 0.00 +0.051 A ATOM 11 N LIG 1 -6.422 5.295 -0.599 0.00 0.00 -0.320 N ATOM 12 H LIG 1 -7.099 5.766 -1.185 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 -5.987 6.025 0.501 0.00 0.00 +0.279 A ATOM 14 C LIG 1 -5.017 5.339 1.335 0.00 0.00 +0.178 A ATOM 15 N LIG 1 -4.459 5.776 2.497 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 -3.625 4.830 2.915 0.00 0.00 -0.059 NA ATOM 17 N LIG 1 -3.530 3.880 1.941 0.00 0.00 -0.211 N ATOM 18 O LIG 1 -6.399 7.162 0.707 0.00 0.00 -0.265 OA ATOM 19 C LIG 1 -6.696 3.280 -1.912 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -4.557 4.070 1.037 0.00 0.00 +0.109 A ATOM 21 C LIG 1 -6.448 1.919 -2.110 0.00 0.00 +0.010 A BRANCH 7 25 ATOM 22 C LIG 1 -5.013 -2.954 -1.714 0.00 0.00 +0.214 A ATOM 23 N LIG 1 -6.271 -2.498 -1.533 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 -6.413 -1.156 -1.398 0.00 0.00 +0.123 A ATOM 25 C LIG 1 -5.365 -0.233 -1.434 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -4.081 -0.756 -1.631 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -3.900 -2.131 -1.772 0.00 0.00 +0.068 A BRANCH 22 29 ATOM 28 C LIG 1 -5.964 -5.093 -1.733 0.00 0.00 +0.279 C ATOM 29 O LIG 1 -4.783 -4.308 -1.860 0.00 0.00 -0.480 OA ENDBRANCH 22 29 ENDBRANCH 7 25 ENDBRANCH 1 17 BRANCH 4 30 ATOM 30 N LIG 1 0.825 0.276 2.014 0.00 0.00 -0.326 N ATOM 31 C LIG 1 1.970 0.559 2.901 0.00 0.00 +0.124 C ATOM 32 C LIG 1 3.114 -0.427 2.599 0.00 0.00 +0.127 C ATOM 33 N LIG 1 2.694 -1.834 2.684 0.00 0.00 -0.295 N ATOM 34 C LIG 1 3.558 -2.911 2.723 0.00 0.00 +0.240 C ATOM 35 O LIG 1 3.209 -4.069 2.929 0.00 0.00 -0.271 OA ATOM 36 C LIG 1 1.256 -2.071 2.838 0.00 0.00 +0.127 C ATOM 37 C LIG 1 0.406 -1.149 1.943 0.00 0.00 +0.124 C BRANCH 34 38 ATOM 38 C LIG 1 4.985 -2.621 2.499 0.00 0.00 +0.071 C ATOM 39 C LIG 1 5.409 -2.398 1.248 0.00 0.00 +0.056 C BRANCH 39 40 ATOM 40 C LIG 1 6.848 -2.130 1.014 0.00 0.00 +0.186 C ATOM 41 O LIG 1 7.680 -2.207 1.913 0.00 0.00 -0.287 OA BRANCH 40 42 ATOM 42 C LIG 1 7.273 -1.773 -0.363 0.00 0.00 +0.022 A ATOM 43 C LIG 1 8.543 -2.183 -0.790 0.00 0.00 +0.015 A ATOM 44 C LIG 1 9.005 -1.849 -2.066 0.00 0.00 +0.046 A ATOM 45 C LIG 1 8.197 -1.101 -2.921 0.00 0.00 +0.130 A ATOM 46 C LIG 1 6.947 -0.657 -2.487 0.00 0.00 +0.046 A ATOM 47 C LIG 1 6.477 -0.998 -1.214 0.00 0.00 +0.015 A BRANCH 45 48 ATOM 48 O LIG 1 8.589 -0.686 -4.163 0.00 0.00 -0.406 OA BRANCH 48 49 ATOM 49 C LIG 1 9.059 -1.736 -5.001 0.00 0.00 +0.575 C ATOM 50 F LIG 1 8.199 -2.776 -5.015 0.00 0.00 -0.133 F ATOM 51 F LIG 1 10.280 -2.165 -4.615 0.00 0.00 -0.133 F ATOM 52 F LIG 1 9.161 -1.261 -6.263 0.00 0.00 -0.133 F ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 34 38 ENDBRANCH 4 30 BRANCH 3 53 ATOM 53 C LIG 1 -0.341 0.999 -0.559 0.00 0.00 +0.419 C ATOM 54 F LIG 1 -0.852 1.679 -1.632 0.00 0.00 -0.166 F ATOM 55 F LIG 1 1.009 1.041 -0.727 0.00 0.00 -0.166 F ATOM 56 F LIG 1 -0.718 -0.297 -0.764 0.00 0.00 -0.166 F ENDBRANCH 3 53 TORSDOF 10