REMARK Name = BDB041927 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.015 3.151 0.044 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.167 2.412 -0.267 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.319 1.068 0.017 0.00 0.00 +0.022 A ATOM 4 C LIG 1 -2.693 0.829 -0.136 0.00 0.00 +0.141 A ATOM 5 N LIG 1 -3.354 1.912 -0.545 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.183 0.249 0.526 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.130 0.901 0.040 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.376 2.824 -0.823 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.125 2.407 0.425 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.095 2.922 0.991 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -0.433 -1.178 0.072 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -0.962 -2.107 0.987 0.00 0.00 +0.017 A ATOM 13 C LIG 1 -1.206 -3.430 0.601 0.00 0.00 +0.037 A ATOM 14 C LIG 1 -0.888 -3.862 -0.688 0.00 0.00 +0.013 A ATOM 15 C LIG 1 -0.372 -2.951 -1.605 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.156 -1.621 -1.233 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 -1.755 -4.370 1.601 0.00 0.00 +0.247 C ATOM 18 N LIG 1 -2.955 -5.025 1.330 0.00 0.00 -0.287 N ATOM 19 C LIG 1 -3.414 -6.038 2.268 0.00 0.00 +0.133 C ATOM 20 O LIG 1 -1.124 -4.515 2.645 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 -3.896 -4.630 0.275 0.00 0.00 +0.226 C BRANCH 21 22 ATOM 22 C LIG 1 -3.898 -5.564 -0.865 0.00 0.00 +0.082 C ATOM 23 N LIG 1 -3.900 -6.298 -1.764 0.00 0.00 -0.195 NA ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 24 ATOM 24 C LIG 1 -2.662 3.901 -1.708 0.00 0.00 +0.067 A ATOM 25 C LIG 1 -1.651 4.497 -2.473 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -1.961 5.531 -3.360 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -3.280 5.963 -3.498 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -4.294 5.353 -2.763 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -3.991 4.318 -1.877 0.00 0.00 +0.028 A ENDBRANCH 8 24 BRANCH 7 30 ATOM 30 N LIG 1 2.312 0.257 0.610 0.00 0.00 -0.297 N ATOM 31 H LIG 1 2.636 0.556 1.528 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 3.251 -0.386 -0.180 0.00 0.00 +0.282 C ATOM 33 O LIG 1 3.077 -0.601 -1.376 0.00 0.00 -0.267 OA BRANCH 32 34 ATOM 34 C LIG 1 4.513 -0.791 0.547 0.00 0.00 +0.216 A ATOM 35 N LIG 1 5.467 -1.432 -0.154 0.00 0.00 -0.219 NA ATOM 36 C LIG 1 6.587 -1.787 0.525 0.00 0.00 +0.147 A ATOM 37 C LIG 1 6.748 -1.487 1.871 0.00 0.00 +0.052 A ATOM 38 C LIG 1 5.710 -0.826 2.489 0.00 0.00 +0.115 A ATOM 39 N LIG 1 4.581 -0.465 1.859 0.00 0.00 -0.232 NA BRANCH 36 40 ATOM 40 C LIG 1 7.715 -2.493 -0.213 0.00 0.00 +0.434 C ATOM 41 F LIG 1 8.352 -3.414 0.571 0.00 0.00 -0.164 F ATOM 42 F LIG 1 8.689 -1.629 -0.619 0.00 0.00 -0.164 F ATOM 43 F LIG 1 7.319 -3.171 -1.325 0.00 0.00 -0.164 F ENDBRANCH 36 40 ENDBRANCH 32 34 ENDBRANCH 7 30 BRANCH 1 45 ATOM 44 C LIG 1 -0.438 4.748 1.895 0.00 0.00 +0.025 C ATOM 45 C LIG 1 -0.043 4.565 0.435 0.00 0.00 +0.112 C ENDBRANCH 1 45 TORSDOF 9