REMARK Name = BDB041690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.942 2.306 1.337 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.337 2.553 0.087 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.074 2.102 -0.267 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.079 2.120 -1.684 0.00 0.00 +0.066 A ATOM 5 N LIG 1 -1.207 2.672 -2.150 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 0.902 1.581 -2.662 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.808 1.582 0.821 0.00 0.00 +0.083 C ATOM 8 C LIG 1 -0.052 0.621 1.663 0.00 0.00 +0.172 C ATOM 9 N LIG 1 -1.818 3.192 -1.052 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -1.287 1.393 2.211 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -1.762 1.087 3.309 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.149 1.138 0.277 0.00 0.00 -0.036 A ATOM 13 C LIG 1 2.575 -0.200 0.280 0.00 0.00 +0.027 A ATOM 14 C LIG 1 3.842 -0.579 -0.194 0.00 0.00 +0.034 A ATOM 15 C LIG 1 4.703 0.404 -0.676 0.00 0.00 +0.023 A ATOM 16 C LIG 1 4.316 1.744 -0.664 0.00 0.00 +0.002 A ATOM 17 C LIG 1 3.058 2.108 -0.182 0.00 0.00 +0.004 A BRANCH 14 18 ATOM 18 N LIG 1 4.162 -1.953 -0.130 0.00 0.00 -0.282 N ATOM 19 H LIG 1 3.454 -2.540 0.292 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 5.322 -2.559 -0.560 0.00 0.00 +0.241 C ATOM 21 O LIG 1 6.281 -2.032 -1.107 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 5.313 -4.025 -0.295 0.00 0.00 +0.072 C ATOM 23 C LIG 1 6.358 -4.780 -0.674 0.00 0.00 +0.089 C BRANCH 23 24 ATOM 24 C LIG 1 6.471 -6.245 -0.469 0.00 0.00 +0.411 C ATOM 25 F LIG 1 6.605 -6.899 -1.647 0.00 0.00 -0.166 F ATOM 26 F LIG 1 7.549 -6.557 0.288 0.00 0.00 -0.166 F ATOM 27 F LIG 1 5.384 -6.767 0.152 0.00 0.00 -0.166 F ENDBRANCH 23 24 ENDBRANCH 20 22 ENDBRANCH 14 18 ENDBRANCH 7 12 BRANCH 9 28 ATOM 28 C LIG 1 -2.700 4.291 -1.209 0.00 0.00 +0.067 A ATOM 29 C LIG 1 -2.828 5.253 -0.202 0.00 0.00 +0.028 A ATOM 30 C LIG 1 -3.680 6.345 -0.381 0.00 0.00 +0.002 A ATOM 31 C LIG 1 -4.389 6.490 -1.573 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -4.233 5.556 -2.596 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.381 4.464 -2.422 0.00 0.00 +0.028 A ENDBRANCH 9 28 BRANCH 8 34 ATOM 34 N LIG 1 -0.602 -0.526 0.910 0.00 0.00 -0.299 N ATOM 35 H LIG 1 -1.324 -0.303 0.234 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -0.544 -1.811 1.397 0.00 0.00 +0.245 C ATOM 37 O LIG 1 0.146 -2.141 2.353 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -1.361 -2.828 0.681 0.00 0.00 +0.037 A ATOM 39 C LIG 1 -1.812 -3.943 1.401 0.00 0.00 +0.025 A ATOM 40 C LIG 1 -2.584 -4.935 0.775 0.00 0.00 +0.056 A ATOM 41 C LIG 1 -2.878 -4.803 -0.591 0.00 0.00 +0.012 A ATOM 42 C LIG 1 -2.419 -3.701 -1.314 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -1.659 -2.715 -0.683 0.00 0.00 +0.013 A BRANCH 40 44 ATOM 44 C LIG 1 -3.051 -6.141 1.554 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -2.101 -7.114 1.616 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.377 -5.849 2.842 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -4.155 -6.729 1.015 0.00 0.00 -0.166 F ENDBRANCH 40 44 ENDBRANCH 36 38 ENDBRANCH 8 34 BRANCH 1 49 ATOM 48 C LIG 1 -3.423 3.621 2.864 0.00 0.00 +0.025 C ATOM 49 C LIG 1 -3.322 2.645 1.698 0.00 0.00 +0.112 C ENDBRANCH 1 49 TORSDOF 9