REMARK Name = BDB041662 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.772 0.270 0.265 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -3.106 -0.946 0.478 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -2.031 -1.405 -0.269 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -1.582 -2.563 0.417 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -2.314 -2.790 1.514 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 -0.460 -3.485 0.108 0.00 0.00 +0.068 C ATOM 7 C LIG 1 -1.601 -0.692 -1.510 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -1.993 0.795 -1.431 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -3.383 -1.960 1.395 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -3.437 0.982 -0.898 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -4.215 1.790 -1.418 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.105 -0.877 -1.710 0.00 0.00 -0.036 A ATOM 13 C LIG 1 0.840 -0.378 -0.791 0.00 0.00 +0.027 A ATOM 14 C LIG 1 2.213 -0.511 -1.016 0.00 0.00 +0.034 A ATOM 15 C LIG 1 2.647 -1.151 -2.182 0.00 0.00 +0.023 A ATOM 16 C LIG 1 1.728 -1.651 -3.104 0.00 0.00 +0.002 A ATOM 17 C LIG 1 0.360 -1.514 -2.872 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 3.207 -0.030 -0.139 0.00 0.00 -0.282 N ATOM 19 H LIG 1 4.161 -0.146 -0.452 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 3.024 0.625 1.059 0.00 0.00 +0.241 C ATOM 21 O LIG 1 1.971 0.929 1.602 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 4.298 1.040 1.705 0.00 0.00 +0.064 C ATOM 23 C LIG 1 5.376 0.245 1.804 0.00 0.00 -0.007 C BRANCH 23 24 ATOM 24 C LIG 1 6.654 0.663 2.475 0.00 0.00 +0.112 C BRANCH 24 25 ATOM 25 N LIG 1 7.005 -0.082 3.676 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 6.075 0.084 4.805 0.00 0.00 +0.113 C ATOM 27 C LIG 1 5.338 -1.212 5.183 0.00 0.00 +0.175 C ATOM 28 O LIG 1 6.221 -2.300 5.495 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 7.468 -2.241 4.791 0.00 0.00 +0.175 C ATOM 30 C LIG 1 7.369 -1.488 3.454 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 31 ATOM 31 C LIG 1 -4.606 -2.349 2.008 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.569 -3.112 3.185 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -5.757 -3.531 3.786 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -6.983 -3.211 3.205 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.025 -2.482 2.017 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.840 -2.060 1.411 0.00 0.00 +0.028 A ENDBRANCH 9 31 BRANCH 8 37 ATOM 37 N LIG 1 -1.871 1.467 -2.737 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -2.604 1.257 -3.404 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -1.345 2.742 -2.807 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -0.820 3.322 -1.863 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -1.468 3.425 -4.122 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -1.433 2.708 -5.328 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -1.526 3.381 -6.557 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -1.642 4.781 -6.560 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -1.669 5.495 -5.360 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -1.575 4.819 -4.143 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -1.449 2.610 -7.852 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -0.166 2.332 -8.210 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -2.001 3.269 -8.910 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -2.090 1.407 -7.785 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 8 37 BRANCH 1 52 ATOM 51 C LIG 1 -4.265 2.240 1.697 0.00 0.00 +0.025 C ATOM 52 C LIG 1 -4.744 0.891 1.166 0.00 0.00 +0.112 C ENDBRANCH 1 52 TORSDOF 10