REMARK Name = BDB041890 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.040 0.699 -0.307 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.874 0.084 0.833 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.174 0.834 1.243 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.850 0.335 2.158 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.626 1.968 0.545 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.953 2.303 -0.637 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.233 3.270 -1.608 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.666 2.913 -2.798 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.725 2.033 -2.453 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.831 1.656 -1.106 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.542 2.035 0.028 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.422 1.293 -0.379 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.848 1.518 0.187 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.965 2.497 1.193 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.150 3.220 1.618 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.397 2.988 1.042 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.891 1.791 -0.589 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.016 0.758 0.025 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.664 0.871 0.206 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.165 0.138 0.691 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.655 1.446 -0.766 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.244 -0.715 2.003 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.684 -0.347 0.786 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.886 -0.917 0.057 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 7.503 -2.114 0.665 0.00 0.00 -0.288 NA ATOM 26 C LIG 1 8.550 -2.674 -0.181 0.00 0.00 +0.070 C ATOM 27 C LIG 1 9.492 -1.839 -0.998 0.00 0.00 +0.184 C ATOM 28 O LIG 1 10.625 -2.631 -0.509 0.00 0.00 -0.376 OA ATOM 29 C LIG 1 9.770 -3.181 0.550 0.00 0.00 +0.184 C ATOM 30 C LIG 1 7.633 -3.670 -0.822 0.00 0.00 +0.042 C ATOM 31 C LIG 1 6.681 -3.329 0.350 0.00 0.00 +0.087 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -4.846 4.546 -1.502 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -4.822 5.252 -0.294 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -5.407 6.519 -0.213 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -5.997 7.091 -1.340 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.988 6.408 -2.555 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -5.403 5.143 -2.642 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.319 -1.304 0.572 0.00 0.00 -0.299 N ATOM 39 H LIG 1 -4.215 -1.537 0.991 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -2.408 -2.329 0.413 0.00 0.00 +0.245 C ATOM 41 O LIG 1 -1.202 -2.133 0.291 0.00 0.00 -0.270 OA BRANCH 40 42 ATOM 42 C LIG 1 -2.947 -3.720 0.425 0.00 0.00 +0.037 A ATOM 43 C LIG 1 -2.050 -4.777 0.644 0.00 0.00 +0.025 A ATOM 44 C LIG 1 -2.493 -6.110 0.662 0.00 0.00 +0.056 A ATOM 45 C LIG 1 -3.856 -6.372 0.470 0.00 0.00 +0.012 A ATOM 46 C LIG 1 -4.752 -5.325 0.232 0.00 0.00 +0.001 A ATOM 47 C LIG 1 -4.300 -4.005 0.198 0.00 0.00 +0.013 A BRANCH 44 48 ATOM 48 C LIG 1 -1.500 -7.226 0.872 0.00 0.00 +0.417 C ATOM 49 F LIG 1 -0.458 -7.156 0.001 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -2.039 -8.469 0.714 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -0.948 -7.210 2.116 0.00 0.00 -0.166 F ENDBRANCH 44 48 ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 52 ATOM 52 C LIG 1 -5.978 2.436 0.883 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -6.054 3.135 2.235 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11