REMARK Name = BDB038551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.283 1.832 1.788 0.00 0.00 -0.011 A ATOM 2 C LIG 1 -0.960 1.254 1.497 0.00 0.00 +0.052 A ATOM 3 C LIG 1 -1.025 0.129 0.685 0.00 0.00 +0.131 A ATOM 4 N LIG 1 0.093 -0.418 0.180 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 1.306 0.094 0.481 0.00 0.00 +0.131 A ATOM 6 C LIG 1 1.433 1.220 1.277 0.00 0.00 +0.052 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.261 -0.466 0.360 0.00 0.00 -0.248 N ATOM 8 C LIG 1 -2.405 -1.578 -0.470 0.00 0.00 +0.253 C ATOM 9 O LIG 1 -1.594 -2.242 -1.088 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 -3.842 -1.879 -0.517 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -4.491 -2.889 -1.205 0.00 0.00 +0.019 A ATOM 12 C LIG 1 -5.883 -2.971 -1.087 0.00 0.00 -0.021 A ATOM 13 C LIG 1 -6.574 -2.032 -0.282 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -5.900 -1.008 0.410 0.00 0.00 +0.061 A ATOM 15 C LIG 1 -4.516 -0.955 0.275 0.00 0.00 -0.006 A ATOM 16 C LIG 1 -3.533 -0.003 0.878 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 -6.633 -0.013 1.268 0.00 0.00 +0.418 C ATOM 18 F LIG 1 -6.372 1.271 0.894 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -7.984 -0.148 1.246 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -6.261 -0.095 2.575 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -6.652 -4.047 -1.811 0.00 0.00 +0.191 C BRANCH 21 22 ATOM 22 O LIG 1 -7.336 -4.863 -0.872 0.00 0.00 -0.390 OA ATOM 23 H LIG 1 -6.705 -5.077 -0.164 0.00 0.00 +0.210 HD ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 24 ATOM 24 N LIG 1 2.410 -0.579 -0.067 0.00 0.00 -0.248 N ATOM 25 C LIG 1 3.754 -0.337 0.166 0.00 0.00 +0.253 C ATOM 26 O LIG 1 4.307 0.466 0.893 0.00 0.00 -0.270 OA ATOM 27 C LIG 1 4.499 -1.302 -0.653 0.00 0.00 +0.043 A ATOM 28 C LIG 1 5.869 -1.446 -0.780 0.00 0.00 +0.019 A ATOM 29 C LIG 1 6.344 -2.450 -1.632 0.00 0.00 -0.021 A ATOM 30 C LIG 1 5.422 -3.272 -2.326 0.00 0.00 +0.018 A ATOM 31 C LIG 1 4.029 -3.114 -2.184 0.00 0.00 +0.061 A ATOM 32 C LIG 1 3.588 -2.108 -1.331 0.00 0.00 -0.006 A ATOM 33 C LIG 1 2.193 -1.698 -0.972 0.00 0.00 +0.151 C BRANCH 31 34 ATOM 34 C LIG 1 3.054 -3.992 -2.923 0.00 0.00 +0.418 C ATOM 35 F LIG 1 2.231 -3.278 -3.739 0.00 0.00 -0.166 F ATOM 36 F LIG 1 3.651 -4.923 -3.717 0.00 0.00 -0.166 F ATOM 37 F LIG 1 2.242 -4.687 -2.081 0.00 0.00 -0.166 F ENDBRANCH 31 34 BRANCH 29 38 ATOM 38 C LIG 1 7.824 -2.658 -1.822 0.00 0.00 +0.191 C BRANCH 38 39 ATOM 39 O LIG 1 8.185 -2.370 -3.165 0.00 0.00 -0.390 OA ATOM 40 H LIG 1 7.676 -1.587 -3.439 0.00 0.00 +0.210 HD ENDBRANCH 38 39 ENDBRANCH 29 38 ENDBRANCH 5 24 BRANCH 1 42 ATOM 41 C LIG 1 0.902 4.273 2.154 0.00 0.00 +0.027 A ATOM 42 C LIG 1 0.369 3.047 2.621 0.00 0.00 -0.007 A ATOM 43 C LIG 1 -0.084 2.983 3.956 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -0.006 4.087 4.806 0.00 0.00 +0.001 A ATOM 45 C LIG 1 0.535 5.280 4.344 0.00 0.00 +0.001 A ATOM 46 C LIG 1 0.991 5.370 3.030 0.00 0.00 +0.012 A BRANCH 41 49 ATOM 47 C LIG 1 -0.758 4.241 -0.522 0.00 0.00 +0.152 C ATOM 48 N LIG 1 0.658 4.427 -0.366 0.00 0.00 -0.317 N ATOM 49 C LIG 1 1.398 4.467 0.790 0.00 0.00 +0.164 A ATOM 50 N LIG 1 2.640 4.781 0.466 0.00 0.00 -0.129 NA ATOM 51 N LIG 1 2.723 4.894 -0.902 0.00 0.00 -0.138 NA ATOM 52 C LIG 1 1.526 4.673 -1.387 0.00 0.00 +0.225 A ENDBRANCH 41 49 ENDBRANCH 1 42 TORSDOF 10