REMARK Name = BDB041728 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.254 1.209 -0.657 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -0.980 0.115 -1.476 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -0.072 -0.915 -2.190 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -0.507 -1.467 -3.210 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 1.150 -1.281 -1.607 0.00 0.00 -0.254 N ATOM 6 C LIG 1 1.643 -0.451 -0.589 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.777 -0.594 0.215 0.00 0.00 -0.218 N ATOM 8 N LIG 1 3.143 0.613 0.738 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 2.045 1.358 0.613 0.00 0.00 +0.141 A ATOM 10 C LIG 1 1.077 0.746 -0.202 0.00 0.00 +0.022 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -0.247 3.789 -0.896 0.00 0.00 -0.026 A ATOM 12 C LIG 1 0.016 2.504 -1.438 0.00 0.00 -0.033 A ATOM 13 C LIG 1 0.542 2.429 -2.750 0.00 0.00 +0.004 A ATOM 14 C LIG 1 0.750 3.570 -3.524 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.435 4.819 -3.012 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.060 4.926 -1.716 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 -0.760 4.027 0.511 0.00 0.00 +0.140 C BRANCH 17 19 ATOM 18 C LIG 1 -0.495 5.640 2.334 0.00 0.00 +0.237 C ATOM 19 N LIG 1 -0.012 5.069 1.185 0.00 0.00 -0.308 N ATOM 20 H LIG 1 0.957 5.195 0.929 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -1.595 5.401 2.812 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 0.165 7.203 4.105 0.00 0.00 +0.013 C ATOM 23 C LIG 1 0.466 6.586 2.955 0.00 0.00 +0.059 C ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 12 BRANCH 7 24 ATOM 24 C LIG 1 3.458 -1.762 0.647 0.00 0.00 +0.067 A ATOM 25 C LIG 1 2.781 -2.982 0.748 0.00 0.00 +0.028 A ATOM 26 C LIG 1 3.455 -4.120 1.197 0.00 0.00 +0.002 A ATOM 27 C LIG 1 4.798 -4.037 1.565 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.466 -2.814 1.500 0.00 0.00 +0.002 A ATOM 29 C LIG 1 4.796 -1.673 1.056 0.00 0.00 +0.028 A ENDBRANCH 7 24 BRANCH 2 30 ATOM 30 N LIG 1 -2.044 -0.641 -0.790 0.00 0.00 -0.299 N ATOM 31 H LIG 1 -2.818 -0.923 -1.377 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 -1.892 -1.233 0.441 0.00 0.00 +0.245 C ATOM 33 O LIG 1 -0.954 -1.017 1.195 0.00 0.00 -0.270 OA BRANCH 32 34 ATOM 34 C LIG 1 -2.968 -2.172 0.857 0.00 0.00 +0.037 A ATOM 35 C LIG 1 -3.609 -3.017 -0.059 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -4.613 -3.902 0.373 0.00 0.00 +0.056 A ATOM 37 C LIG 1 -4.961 -3.925 1.733 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -4.312 -3.094 2.647 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -3.313 -2.224 2.212 0.00 0.00 +0.013 A BRANCH 36 40 ATOM 40 C LIG 1 -5.304 -4.802 -0.624 0.00 0.00 +0.417 C ATOM 41 F LIG 1 -4.423 -5.525 -1.368 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -6.056 -4.098 -1.514 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -6.146 -5.707 -0.054 0.00 0.00 -0.166 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 2 30 BRANCH 5 44 ATOM 44 C LIG 1 1.981 -2.238 -2.350 0.00 0.00 +0.112 C ATOM 45 C LIG 1 1.415 -3.654 -2.390 0.00 0.00 +0.025 C ENDBRANCH 5 44 TORSDOF 9