REMARK Name = BDB036171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.969 1.949 -1.757 0.00 0.00 +0.280 A ATOM 2 C LIG 1 -2.834 2.207 -2.533 0.00 0.00 +0.187 A ATOM 3 N LIG 1 -2.940 2.274 -3.878 0.00 0.00 -0.214 NA ATOM 4 C LIG 1 -4.159 2.009 -4.386 0.00 0.00 +0.247 A ATOM 5 N LIG 1 -5.268 1.719 -3.673 0.00 0.00 -0.134 NA ATOM 6 N LIG 1 -5.174 1.694 -2.326 0.00 0.00 -0.106 NA ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -1.563 2.434 -1.947 0.00 0.00 -0.310 N ATOM 8 C LIG 1 -0.322 2.531 -2.665 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.373 1.768 -1.522 0.00 0.00 +0.004 C ATOM 10 C LIG 1 1.422 2.573 -0.755 0.00 0.00 +0.025 C ATOM 11 C LIG 1 1.946 1.747 0.421 0.00 0.00 +0.085 C ATOM 12 N LIG 1 2.508 0.464 -0.041 0.00 0.00 -0.302 NA ATOM 13 C LIG 1 1.491 -0.336 -0.743 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.949 0.417 -1.960 0.00 0.00 +0.025 C ATOM 15 C LIG 1 -1.012 1.689 -0.851 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 3.105 -0.274 1.090 0.00 0.00 +0.088 C BRANCH 16 17 ATOM 17 C LIG 1 4.019 -1.448 0.655 0.00 0.00 +0.003 C ATOM 18 C LIG 1 4.664 -2.134 1.880 0.00 0.00 +0.005 C ATOM 19 C LIG 1 6.052 -1.571 2.189 0.00 0.00 +0.007 C ATOM 20 C LIG 1 7.050 -1.791 1.014 0.00 0.00 -0.022 C ATOM 21 C LIG 1 7.893 -3.066 1.231 0.00 0.00 +0.081 C ATOM 22 C LIG 1 9.014 -2.571 2.113 0.00 0.00 +0.134 C ATOM 23 O LIG 1 9.763 -3.307 2.739 0.00 0.00 -0.297 OA ATOM 24 C LIG 1 9.093 -1.069 2.149 0.00 0.00 +0.075 C ATOM 25 C LIG 1 8.132 -0.684 1.026 0.00 0.00 +0.015 C ATOM 26 C LIG 1 6.319 -1.863 -0.346 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.079 -0.976 -0.364 0.00 0.00 +0.005 C ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 28 ATOM 28 O LIG 1 -3.851 1.934 -0.375 0.00 0.00 -0.434 OA BRANCH 28 30 ATOM 29 C LIG 1 -5.529 1.182 1.166 0.00 0.00 +0.030 A ATOM 30 C LIG 1 -4.998 2.193 0.341 0.00 0.00 +0.138 A ATOM 31 C LIG 1 -5.558 3.477 0.312 0.00 0.00 +0.050 A ATOM 32 C LIG 1 -6.683 3.758 1.087 0.00 0.00 +0.042 A ATOM 33 C LIG 1 -7.224 2.762 1.894 0.00 0.00 +0.124 A ATOM 34 F LIG 1 -8.298 3.037 2.647 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -6.659 1.489 1.944 0.00 0.00 +0.050 A BRANCH 29 37 ATOM 36 C LIG 1 -5.359 -1.259 0.496 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -4.926 -0.154 1.231 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -3.838 -0.395 2.063 0.00 0.00 +0.123 A ATOM 39 N LIG 1 -3.217 -1.585 2.197 0.00 0.00 -0.243 NA ATOM 40 C LIG 1 -3.732 -2.578 1.464 0.00 0.00 +0.221 A ATOM 41 N LIG 1 -4.776 -2.480 0.626 0.00 0.00 -0.239 NA BRANCH 36 43 ATOM 42 C LIG 1 -7.777 -1.822 0.162 0.00 0.00 +0.014 C ATOM 43 C LIG 1 -6.535 -1.186 -0.467 0.00 0.00 +0.032 C ATOM 44 C LIG 1 -6.205 -1.850 -1.810 0.00 0.00 +0.014 C ENDBRANCH 36 43 ENDBRANCH 29 37 ENDBRANCH 28 30 ENDBRANCH 1 28 TORSDOF 7