REMARK Name = BDB041898 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.736 -0.679 -0.725 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.834 0.250 -1.267 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.288 -0.212 -0.970 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.196 0.631 -0.994 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.561 -1.593 -0.858 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.469 -2.479 -0.886 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.434 -3.878 -0.881 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.240 -4.319 -1.371 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.433 -3.267 -1.243 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.143 -2.092 -0.941 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.972 0.171 -1.165 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.709 -0.064 -0.598 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.385 -0.458 -1.391 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.187 -0.604 -2.775 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.068 -0.388 -3.344 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.144 -0.010 -2.543 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 3.137 0.572 -0.299 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.002 -0.685 0.846 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.752 -0.586 0.312 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.195 -1.425 0.416 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.402 -1.739 1.330 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 6.267 2.853 1.707 0.00 0.00 +0.035 C ATOM 23 C LIG 1 5.570 1.535 1.606 0.00 0.00 -0.020 C ATOM 24 C LIG 1 5.885 0.512 0.783 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 7.058 0.335 -0.150 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 8.286 1.042 0.235 0.00 0.00 -0.298 NA ATOM 27 C LIG 1 8.985 0.326 1.339 0.00 0.00 +0.086 C ATOM 28 C LIG 1 10.302 0.606 0.589 0.00 0.00 +0.031 C ATOM 29 C LIG 1 9.409 0.662 -0.664 0.00 0.00 +0.086 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 30 ATOM 30 C LIG 1 -4.326 -4.831 -0.326 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -4.370 -6.128 -0.857 0.00 0.00 +0.028 A ATOM 32 C LIG 1 -5.226 -7.080 -0.302 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -6.017 -6.751 0.798 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.939 -5.477 1.358 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.087 -4.520 0.804 0.00 0.00 +0.028 A ENDBRANCH 7 30 BRANCH 2 36 ATOM 36 N LIG 1 -2.685 1.674 -0.916 0.00 0.00 -0.299 N ATOM 37 H LIG 1 -3.171 2.310 -1.536 0.00 0.00 +0.150 HD ATOM 38 C LIG 1 -2.604 2.084 0.399 0.00 0.00 +0.245 C ATOM 39 O LIG 1 -2.512 1.317 1.349 0.00 0.00 -0.270 OA BRANCH 38 40 ATOM 40 C LIG 1 -2.690 3.551 0.633 0.00 0.00 +0.037 A ATOM 41 C LIG 1 -3.202 4.004 1.857 0.00 0.00 +0.025 A ATOM 42 C LIG 1 -3.304 5.378 2.127 0.00 0.00 +0.056 A ATOM 43 C LIG 1 -2.862 6.292 1.157 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -2.338 5.844 -0.057 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -2.249 4.476 -0.320 0.00 0.00 +0.013 A BRANCH 42 46 ATOM 46 C LIG 1 -3.845 5.854 3.453 0.00 0.00 +0.417 C ATOM 47 F LIG 1 -4.898 5.112 3.894 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -2.910 5.805 4.440 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -4.288 7.142 3.421 0.00 0.00 -0.166 F ENDBRANCH 42 46 ENDBRANCH 38 40 ENDBRANCH 2 36 BRANCH 5 50 ATOM 50 C LIG 1 -5.966 -1.980 -1.024 0.00 0.00 +0.112 C ATOM 51 C LIG 1 -6.861 -1.613 0.154 0.00 0.00 +0.025 C ENDBRANCH 5 50 TORSDOF 11