REMARK Name = BDB041768 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.132 -1.083 -0.305 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.135 -0.605 -1.378 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.274 -1.615 -1.663 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.730 -1.699 -2.809 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.866 -2.289 -0.574 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.128 -2.321 0.622 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.454 -2.855 1.871 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.326 -3.059 2.611 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.383 -2.364 1.978 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.833 -1.865 0.746 0.00 0.00 +0.022 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.356 -1.596 -0.771 0.00 0.00 -0.026 A ATOM 12 C LIG 1 -0.011 -1.975 -0.847 0.00 0.00 -0.033 A ATOM 13 C LIG 1 -0.326 -3.214 -1.454 0.00 0.00 +0.004 A ATOM 14 C LIG 1 0.665 -4.074 -1.928 0.00 0.00 +0.000 A ATOM 15 C LIG 1 1.999 -3.723 -1.802 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.339 -2.503 -1.224 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.817 -0.286 -0.150 0.00 0.00 +0.140 C BRANCH 17 19 ATOM 18 C LIG 1 4.155 0.513 -0.069 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.009 0.247 -0.775 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.960 0.442 -1.764 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.300 0.229 1.113 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.014 1.963 -1.883 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.269 1.097 -0.885 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.654 0.601 -0.545 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 7.306 1.348 0.537 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 7.865 2.650 0.128 0.00 0.00 +0.113 C ATOM 27 C LIG 1 9.393 2.633 -0.041 0.00 0.00 +0.175 C ATOM 28 O LIG 1 10.094 2.244 1.148 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 9.324 1.381 1.998 0.00 0.00 +0.175 C ATOM 30 C LIG 1 8.326 0.521 1.211 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 12 BRANCH 7 31 ATOM 31 C LIG 1 -4.718 -3.054 2.489 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -4.831 -3.962 3.552 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -6.062 -4.151 4.182 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -7.177 -3.422 3.771 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.060 -2.490 2.741 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.831 -2.297 2.107 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -2.789 0.675 -1.049 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -3.789 0.727 -1.203 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -2.076 1.854 -1.096 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -0.869 1.895 -1.302 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -2.854 3.111 -0.919 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -2.339 4.294 -1.467 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -3.033 5.508 -1.332 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -4.240 5.522 -0.618 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -4.748 4.349 -0.057 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -4.057 3.145 -0.204 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -2.462 6.781 -1.910 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -3.417 7.710 -2.198 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -1.591 7.390 -1.061 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -1.779 6.579 -3.071 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -4.923 -3.259 -0.896 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -6.227 -2.623 -1.367 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11