REMARK Name = BDB041843 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.993 -0.254 0.008 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.140 -0.901 -0.795 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.317 0.020 -1.224 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.369 -0.528 -1.600 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.200 1.417 -1.198 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.113 1.951 -0.500 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.774 3.281 -0.253 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.007 3.367 0.870 0.00 0.00 -0.170 NA ATOM 9 C LIG 1 -1.529 2.128 1.036 0.00 0.00 +0.066 A ATOM 10 C LIG 1 -0.486 1.863 2.058 0.00 0.00 +0.068 C ATOM 11 C LIG 1 -2.161 1.211 0.163 0.00 0.00 +0.025 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 1.687 -1.166 -0.586 0.00 0.00 -0.030 A ATOM 13 C LIG 1 0.421 -1.022 0.002 0.00 0.00 +0.009 A ATOM 14 C LIG 1 -0.635 -0.396 -0.683 0.00 0.00 -0.037 A ATOM 15 C LIG 1 -0.396 0.080 -1.986 0.00 0.00 +0.004 A ATOM 16 C LIG 1 0.862 -0.056 -2.576 0.00 0.00 +0.001 A ATOM 17 C LIG 1 1.899 -0.670 -1.879 0.00 0.00 +0.005 A BRANCH 12 18 ATOM 18 C LIG 1 2.819 -1.782 0.191 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 4.582 -1.084 1.738 0.00 0.00 +0.241 C ATOM 20 N LIG 1 3.548 -0.759 0.897 0.00 0.00 -0.307 N ATOM 21 H LIG 1 3.498 0.186 0.544 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 4.885 -2.224 2.062 0.00 0.00 -0.271 OA BRANCH 19 24 ATOM 23 C LIG 1 4.708 1.125 2.782 0.00 0.00 +0.019 C ATOM 24 C LIG 1 5.358 0.097 2.208 0.00 0.00 +0.021 C BRANCH 24 25 ATOM 25 C LIG 1 6.853 -0.009 2.093 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.324 0.066 0.702 0.00 0.00 -0.294 NA ATOM 27 C LIG 1 8.688 -0.487 0.585 0.00 0.00 +0.113 C ATOM 28 C LIG 1 9.361 -0.042 -0.721 0.00 0.00 +0.175 C ATOM 29 O LIG 1 9.563 1.377 -0.783 0.00 0.00 -0.377 OA ATOM 30 C LIG 1 8.610 2.119 -0.010 0.00 0.00 +0.175 C ATOM 31 C LIG 1 7.247 1.418 0.113 0.00 0.00 +0.113 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 19 24 ENDBRANCH 18 20 ENDBRANCH 12 18 ENDBRANCH 1 14 BRANCH 7 32 ATOM 32 C LIG 1 -2.969 4.448 -1.042 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -3.131 4.361 -2.431 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.294 5.524 -3.189 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -3.278 6.773 -2.567 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.081 6.866 -1.190 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -2.913 5.707 -0.428 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.815 -2.001 -0.062 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -4.804 -2.096 -0.280 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.151 -3.135 0.342 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -1.937 -3.272 0.261 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.995 -4.236 0.886 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -3.501 -5.547 0.828 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -4.253 -6.621 1.330 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -5.507 -6.359 1.904 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -5.995 -5.053 1.981 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -5.242 -3.992 1.476 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -3.708 -8.026 1.247 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -4.552 -8.967 1.759 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -3.458 -8.412 -0.035 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -2.535 -8.173 1.922 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.432 2.169 -1.476 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.333 2.270 -0.250 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11