REMARK Name = BDB029105 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.991 -0.714 2.298 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.445 0.534 1.969 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.615 0.395 1.261 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -5.271 1.598 0.795 0.00 0.00 +0.264 A ATOM 5 N LIG 1 -4.625 2.781 1.193 0.00 0.00 -0.292 N ATOM 6 C LIG 1 -3.397 2.771 1.894 0.00 0.00 +0.219 A ATOM 7 C LIG 1 -5.245 4.030 0.772 0.00 0.00 +0.154 C ATOM 8 O LIG 1 -6.279 1.573 0.092 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.902 -0.998 1.166 0.00 0.00 +0.014 A ATOM 10 N LIG 1 -2.800 1.673 2.285 0.00 0.00 -0.207 NA ATOM 11 C LIG 1 -3.872 -1.655 1.824 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -6.002 -1.705 0.529 0.00 0.00 -0.013 A ATOM 13 C LIG 1 -6.438 -1.324 -0.744 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -7.529 -1.964 -1.350 0.00 0.00 +0.080 A ATOM 15 C LIG 1 -8.145 -3.048 -0.708 0.00 0.00 +0.147 A ATOM 16 C LIG 1 -7.700 -3.441 0.558 0.00 0.00 +0.084 A ATOM 17 CL LIG 1 -8.433 -4.756 1.405 0.00 0.00 -0.080 Cl ATOM 18 C LIG 1 -6.642 -2.768 1.177 0.00 0.00 +0.032 A BRANCH 14 19 ATOM 19 C LIG 1 -8.035 -1.499 -2.666 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -8.706 -2.244 -3.372 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -7.782 -0.205 -3.030 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -8.261 0.127 -3.857 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -7.518 0.496 -2.347 0.00 0.00 +0.145 HD ENDBRANCH 14 19 BRANCH 15 24 ATOM 24 O LIG 1 -9.184 -3.736 -1.285 0.00 0.00 -0.505 OA ATOM 25 H LIG 1 -9.287 -3.431 -2.214 0.00 0.00 +0.292 HD ENDBRANCH 15 24 ENDBRANCH 9 12 BRANCH 6 26 ATOM 26 C LIG 1 -2.742 4.129 2.217 0.00 0.00 +0.451 C ATOM 27 F LIG 1 -2.634 4.921 1.113 0.00 0.00 -0.163 F ATOM 28 F LIG 1 -1.488 4.019 2.731 0.00 0.00 -0.163 F ATOM 29 F LIG 1 -3.470 4.836 3.125 0.00 0.00 -0.163 F ENDBRANCH 6 26 BRANCH 1 30 ATOM 30 C LIG 1 -1.745 -1.001 2.995 0.00 0.00 +0.219 C BRANCH 30 33 ATOM 31 N LIG 1 -0.621 -0.747 0.816 0.00 0.00 -0.283 N ATOM 32 H LIG 1 -1.554 -0.881 0.439 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -0.479 -0.727 2.192 0.00 0.00 +0.237 C ATOM 34 O LIG 1 0.587 -0.573 2.787 0.00 0.00 -0.274 OA BRANCH 31 40 ATOM 35 C LIG 1 2.653 -0.126 -0.920 0.00 0.00 +0.123 A ATOM 36 N LIG 1 2.237 -0.124 -2.208 0.00 0.00 -0.239 NA ATOM 37 C LIG 1 0.927 -0.319 -2.481 0.00 0.00 +0.134 A ATOM 38 C LIG 1 -0.035 -0.524 -1.513 0.00 0.00 +0.080 A ATOM 39 CL LIG 1 -1.683 -0.749 -1.974 0.00 0.00 -0.080 Cl ATOM 40 C LIG 1 0.369 -0.531 -0.178 0.00 0.00 +0.057 A ATOM 41 C LIG 1 1.723 -0.326 0.106 0.00 0.00 +0.068 A BRANCH 35 44 ATOM 42 C LIG 1 5.201 1.329 -2.439 0.00 0.00 +0.029 C ATOM 43 C LIG 1 4.942 -0.039 -1.806 0.00 0.00 +0.086 C ATOM 44 N LIG 1 3.998 0.101 -0.674 0.00 0.00 -0.310 N ATOM 45 C LIG 1 4.562 0.010 0.681 0.00 0.00 +0.122 C ATOM 46 C LIG 1 6.016 0.528 0.719 0.00 0.00 +0.103 C ATOM 47 N LIG 1 6.945 -0.213 -0.154 0.00 0.00 -0.299 NA ATOM 48 C LIG 1 6.260 -0.737 -1.353 0.00 0.00 +0.106 C BRANCH 47 49 ATOM 49 C LIG 1 8.139 0.580 -0.448 0.00 0.00 +0.088 C BRANCH 49 50 ATOM 50 C LIG 1 9.272 -0.323 -0.849 0.00 0.00 +0.003 C ATOM 51 C LIG 1 9.968 -1.183 0.177 0.00 0.00 +0.005 C ATOM 52 C LIG 1 10.686 -0.008 -0.426 0.00 0.00 +0.005 C ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 35 44 ENDBRANCH 31 40 ENDBRANCH 30 33 ENDBRANCH 1 30 TORSDOF 10