REMARK Name = BDB021757 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.627 -0.215 0.891 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -1.049 -1.253 0.046 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.351 -1.655 0.246 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -2.684 -1.562 1.193 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.304 -1.749 -0.795 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 6 ATOM 6 C LIG 1 0.798 0.195 0.852 0.00 0.00 +0.080 C ATOM 7 C LIG 1 1.747 -0.929 1.285 0.00 0.00 +0.038 C ATOM 8 C LIG 1 3.199 -0.435 1.341 0.00 0.00 +0.086 C ATOM 9 N LIG 1 3.518 0.591 0.343 0.00 0.00 -0.300 NA ATOM 10 C LIG 1 2.678 0.474 -0.851 0.00 0.00 +0.086 C ATOM 11 C LIG 1 1.230 0.815 -0.491 0.00 0.00 +0.038 C BRANCH 9 12 ATOM 12 C LIG 1 4.953 0.779 0.039 0.00 0.00 +0.054 C ATOM 13 C LIG 1 5.622 -0.405 -0.666 0.00 0.00 +0.024 C BRANCH 12 14 ATOM 14 C LIG 1 5.760 1.312 1.253 0.00 0.00 +0.018 C BRANCH 14 15 ATOM 15 C LIG 1 6.301 0.301 2.272 0.00 0.00 -0.002 C ATOM 16 C LIG 1 7.736 -0.126 1.991 0.00 0.00 +0.004 C ENDBRANCH 14 15 ENDBRANCH 12 14 ENDBRANCH 9 12 ENDBRANCH 1 6 BRANCH 3 17 ATOM 17 C LIG 1 -3.122 -2.488 -0.591 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -4.315 -3.003 -0.067 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -5.155 -3.820 -0.844 0.00 0.00 +0.057 A ATOM 20 C LIG 1 -4.780 -4.123 -2.159 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -3.600 -3.604 -2.690 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -2.779 -2.786 -1.911 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 -6.423 -4.393 -0.261 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -7.432 -4.490 -1.171 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -6.243 -5.647 0.235 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -6.921 -3.652 0.768 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 -1.540 0.691 1.607 0.00 0.00 +0.111 C BRANCH 27 28 ATOM 28 C LIG 1 -1.882 1.964 0.829 0.00 0.00 +0.038 C BRANCH 28 29 ATOM 29 C LIG 1 -2.693 1.686 -0.435 0.00 0.00 +0.106 C BRANCH 29 31 ATOM 30 C LIG 1 -4.228 3.601 -0.628 0.00 0.00 +0.236 C ATOM 31 N LIG 1 -3.127 2.912 -1.074 0.00 0.00 -0.312 N ATOM 32 H LIG 1 -2.606 3.245 -1.873 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -4.907 3.265 0.333 0.00 0.00 -0.271 OA BRANCH 30 35 ATOM 34 C LIG 1 -5.593 5.564 -1.174 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -4.516 4.813 -1.436 0.00 0.00 +0.059 C ENDBRANCH 30 35 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11