REMARK Name = BDB037332 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.884 1.627 0.362 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -1.961 1.029 -0.354 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -2.802 -0.199 -0.209 0.00 0.00 +0.083 C ATOM 4 C LIG 1 -4.223 0.083 -0.732 0.00 0.00 +0.172 C ATOM 5 C LIG 1 -4.214 0.795 -2.108 0.00 0.00 +0.242 C ATOM 6 N LIG 1 -3.286 1.836 -2.294 0.00 0.00 -0.254 N ATOM 7 O LIG 1 -5.057 0.511 -2.966 0.00 0.00 -0.273 OA ATOM 8 C LIG 1 -2.182 1.883 -1.427 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -1.078 2.728 -1.463 0.00 0.00 -0.218 N ATOM 10 N LIG 1 -0.462 2.742 -0.256 0.00 0.00 -0.168 NA ENDROOT BRANCH 3 11 ATOM 11 C LIG 1 -2.774 -0.684 1.229 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.039 -1.843 1.544 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.989 -2.324 2.853 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -2.679 -1.659 3.856 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -2.623 -2.117 5.110 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -3.429 -0.524 3.568 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -3.478 -0.036 2.262 0.00 0.00 +0.007 A ENDBRANCH 3 11 BRANCH 9 18 ATOM 18 C LIG 1 -0.411 3.341 -2.559 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.474 2.783 -3.843 0.00 0.00 +0.028 A ATOM 20 C LIG 1 0.229 3.372 -4.898 0.00 0.00 +0.002 A ATOM 21 C LIG 1 1.020 4.498 -4.673 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.120 5.030 -3.387 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.418 4.447 -2.329 0.00 0.00 +0.028 A ENDBRANCH 9 18 BRANCH 4 24 ATOM 24 N LIG 1 -5.015 -1.151 -0.853 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -4.817 -1.721 -1.668 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -6.303 -1.207 -0.356 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -6.789 -0.349 0.370 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -7.111 -2.385 -0.778 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -6.518 -3.626 -1.052 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -7.303 -4.714 -1.473 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -8.692 -4.546 -1.589 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -9.286 -3.315 -1.301 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -8.497 -2.239 -0.889 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -6.663 -6.047 -1.773 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -6.571 -6.841 -0.673 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -5.391 -5.924 -2.252 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -7.343 -6.768 -2.707 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 4 24 BRANCH 6 38 ATOM 38 C LIG 1 -3.695 2.915 -3.201 0.00 0.00 +0.112 C ATOM 39 C LIG 1 -4.235 4.115 -2.433 0.00 0.00 +0.025 C ENDBRANCH 6 38 BRANCH 1 40 ATOM 40 C LIG 1 -0.153 1.226 1.606 0.00 0.00 +0.162 C BRANCH 40 42 ATOM 41 C LIG 1 2.029 0.291 2.171 0.00 0.00 +0.241 C ATOM 42 N LIG 1 1.157 0.747 1.217 0.00 0.00 -0.306 N ATOM 43 H LIG 1 1.554 1.164 0.384 0.00 0.00 +0.149 HD ATOM 44 O LIG 1 1.743 0.118 3.349 0.00 0.00 -0.271 OA BRANCH 41 46 ATOM 45 C LIG 1 3.608 -0.655 0.577 0.00 0.00 +0.019 C ATOM 46 C LIG 1 3.420 0.106 1.672 0.00 0.00 +0.021 C BRANCH 46 47 ATOM 47 C LIG 1 4.480 0.797 2.496 0.00 0.00 +0.124 C BRANCH 47 48 ATOM 48 N LIG 1 5.861 0.370 2.214 0.00 0.00 -0.296 NA ATOM 49 C LIG 1 6.845 1.393 2.591 0.00 0.00 +0.100 C ATOM 50 C LIG 1 8.285 0.999 2.161 0.00 0.00 +0.100 C ATOM 51 N LIG 1 8.605 -0.450 2.145 0.00 0.00 -0.293 NA ATOM 52 C LIG 1 7.710 -1.149 3.094 0.00 0.00 +0.100 C ATOM 53 C LIG 1 6.187 -0.906 2.888 0.00 0.00 +0.100 C BRANCH 51 54 ATOM 54 C LIG 1 8.416 -1.001 0.782 0.00 0.00 +0.108 C ATOM 55 C LIG 1 9.576 -0.584 -0.143 0.00 0.00 +0.181 C ATOM 56 O LIG 1 9.827 -1.971 -0.499 0.00 0.00 -0.377 OA ATOM 57 C LIG 1 9.053 -2.398 0.655 0.00 0.00 +0.181 C ENDBRANCH 51 54 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 41 46 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 12