REMARK Name = BDB004356 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.055 0.347 0.040 0.00 0.00 +0.031 C ATOM 2 C LIG 1 -0.424 0.638 -0.153 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.034 0.238 1.198 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -2.188 1.175 1.596 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.263 0.408 2.358 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.837 -0.622 1.481 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -2.874 -1.456 0.739 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.448 -1.247 1.241 0.00 0.00 +0.054 C ATOM 9 O LIG 1 0.035 0.401 2.166 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 1.242 0.775 1.482 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.087 -0.448 0.881 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -5.764 -1.539 0.311 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -7.031 -1.413 -0.278 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.681 -0.175 -0.319 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -7.014 0.924 0.236 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.749 0.785 0.825 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -9.079 0.013 -0.906 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -10.247 -0.279 0.072 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -10.495 -1.789 0.124 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -10.892 -2.316 -1.149 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -10.171 -1.871 -2.224 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -10.385 -2.567 -3.415 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -9.709 -2.182 -4.568 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -8.826 -1.109 -4.550 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -8.621 -0.406 -3.363 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.297 -0.775 -2.187 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -10.130 0.397 1.429 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -9.482 -0.209 2.517 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -9.378 0.452 3.743 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.919 1.725 3.901 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.559 2.342 2.830 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -10.661 1.685 1.602 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -9.888 -2.837 -5.750 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -10.509 -3.570 -5.604 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 1.957 1.074 -0.960 0.00 0.00 +0.090 C BRANCH 35 39 ATOM 36 C LIG 1 6.129 0.893 -0.304 0.00 0.00 +0.024 C ATOM 37 C LIG 1 5.657 1.620 -1.571 0.00 0.00 +0.023 C ATOM 38 C LIG 1 4.154 1.925 -1.493 0.00 0.00 +0.085 C ATOM 39 N LIG 1 3.392 0.978 -0.655 0.00 0.00 -0.302 NA ATOM 40 C LIG 1 3.935 -0.374 -0.773 0.00 0.00 +0.085 C ATOM 41 C LIG 1 5.365 -0.446 -0.208 0.00 0.00 +0.023 C BRANCH 36 46 ATOM 42 C LIG 1 10.505 0.857 -0.040 0.00 0.00 +0.030 A ATOM 43 C LIG 1 9.758 2.034 0.059 0.00 0.00 +0.061 A ATOM 44 C LIG 1 8.366 2.013 -0.029 0.00 0.00 +0.129 A ATOM 45 F LIG 1 7.709 3.179 0.085 0.00 0.00 -0.205 F ATOM 46 C LIG 1 7.647 0.825 -0.212 0.00 0.00 -0.009 A ATOM 47 C LIG 1 8.390 -0.358 -0.269 0.00 0.00 +0.008 A ATOM 48 C LIG 1 9.792 -0.339 -0.169 0.00 0.00 +0.023 A BRANCH 42 49 ATOM 49 N LIG 1 11.886 0.935 0.133 0.00 0.00 -0.333 N ATOM 50 H LIG 1 12.265 1.815 -0.231 0.00 0.00 +0.147 HD BRANCH 49 57 ATOM 51 O LIG 1 16.351 -2.158 0.598 0.00 0.00 -0.275 OA ATOM 52 C LIG 1 15.283 -1.608 0.348 0.00 0.00 +0.219 C ATOM 53 N LIG 1 15.230 -0.478 -0.428 0.00 0.00 -0.255 N ATOM 54 H LIG 1 16.123 -0.104 -0.720 0.00 0.00 +0.158 HD ATOM 55 C LIG 1 14.146 0.345 -0.620 0.00 0.00 +0.239 C ATOM 56 O LIG 1 14.280 1.448 -1.152 0.00 0.00 -0.273 OA ATOM 57 C LIG 1 12.779 -0.195 -0.155 0.00 0.00 +0.158 C ATOM 58 C LIG 1 12.985 -1.019 1.114 0.00 0.00 +0.041 C ATOM 59 C LIG 1 13.962 -2.148 0.839 0.00 0.00 +0.098 C ENDBRANCH 49 57 ENDBRANCH 42 49 ENDBRANCH 36 46 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 9