REMARK Name = BDB037818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.470 2.413 1.823 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -0.467 2.544 0.850 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.182 1.589 -0.107 0.00 0.00 +0.027 A ATOM 4 C LIG 1 0.675 2.229 -1.034 0.00 0.00 +0.083 A ATOM 5 N LIG 1 0.883 3.506 -0.681 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -0.773 0.224 -0.071 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -1.285 -0.066 1.357 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.389 3.608 0.583 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -2.052 1.137 1.963 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -3.091 0.945 2.607 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.823 0.144 -1.175 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.773 -0.948 -2.066 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.716 -1.090 -3.085 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -3.723 -0.145 -3.220 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -4.628 -0.279 -4.198 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.807 0.934 -2.352 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.864 1.077 -1.330 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.913 4.609 1.447 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.941 4.425 2.836 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.494 5.408 3.660 0.00 0.00 +0.002 A ATOM 21 C LIG 1 2.036 6.566 3.105 0.00 0.00 +0.000 A ATOM 22 C LIG 1 2.039 6.741 1.722 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.489 5.762 0.892 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -2.120 -1.265 1.458 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.007 -1.144 1.938 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -1.613 -2.521 1.228 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -0.449 -2.718 0.894 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -2.550 -3.661 1.416 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -3.933 -3.523 1.227 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -4.788 -4.626 1.394 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -4.239 -5.865 1.761 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -2.861 -6.007 1.934 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -2.019 -4.910 1.756 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.279 -4.471 1.213 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.895 -4.059 2.354 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -6.605 -3.555 0.259 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.898 -5.627 0.847 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -3.370 3.979 1.489 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -2.215 3.546 2.384 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 1.260 1.676 -2.309 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 2.685 1.295 -2.217 0.00 0.00 -0.296 NA ATOM 42 C LIG 1 3.550 2.466 -2.061 0.00 0.00 +0.105 C BRANCH 41 43 ATOM 43 C LIG 1 2.935 0.268 -1.205 0.00 0.00 +0.112 C BRANCH 43 44 ATOM 44 C LIG 1 4.236 -0.449 -1.420 0.00 0.00 -0.007 C ATOM 45 C LIG 1 4.336 -1.768 -1.656 0.00 0.00 +0.064 C BRANCH 45 46 ATOM 46 C LIG 1 5.670 -2.398 -1.864 0.00 0.00 +0.239 C ATOM 47 N LIG 1 5.744 -3.777 -1.715 0.00 0.00 -0.304 N ATOM 48 C LIG 1 4.660 -4.633 -1.256 0.00 0.00 +0.132 C ATOM 49 C LIG 1 6.965 -4.454 -2.118 0.00 0.00 +0.132 C ATOM 50 O LIG 1 6.639 -1.702 -2.166 0.00 0.00 -0.271 OA ENDBRANCH 45 46 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 11