REMARK Name = BDB040191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.392 1.769 -1.154 0.00 0.00 -0.036 A ATOM 2 C LIG 1 -1.198 1.454 -0.481 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.737 0.142 -0.382 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -1.438 -0.891 -0.894 0.00 0.00 -0.237 NA ATOM 5 C LIG 1 -2.600 -0.621 -1.534 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -3.091 0.673 -1.681 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.495 -0.169 0.222 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.387 0.703 0.830 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.309 1.895 1.068 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.578 -0.086 1.166 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.761 0.348 1.734 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.792 -0.586 1.899 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.594 -1.923 1.476 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.376 -2.353 0.906 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.372 -1.401 0.758 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.004 -1.530 0.159 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.182 -3.768 0.430 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.047 -4.332 0.931 0.00 0.00 -0.166 F ATOM 19 F LIG 1 4.199 -4.603 0.773 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.071 -3.845 -0.926 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.134 -0.147 2.449 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.002 0.261 1.349 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.522 0.957 0.777 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.351 0.671 1.786 0.00 0.00 +0.017 C ATOM 25 C LIG 1 9.240 -0.589 1.990 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.565 -0.557 0.481 0.00 0.00 +0.004 C ATOM 27 C LIG 1 9.175 0.936 0.491 0.00 0.00 +0.022 C ATOM 28 C LIG 1 8.390 1.749 2.843 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -2.922 3.296 -1.322 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -3.317 3.745 -2.780 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -1.864 4.221 -2.957 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -1.819 4.415 -1.436 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -3.924 3.650 -0.211 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -5.623 2.688 2.206 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -5.919 2.467 0.816 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -5.202 2.889 -0.274 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -5.874 2.561 -1.359 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -7.010 1.886 -0.981 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -7.019 1.831 0.330 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 C LIG 1 -3.382 -1.797 -2.065 0.00 0.00 +0.056 C BRANCH 40 41 ATOM 41 C LIG 1 -4.408 -2.288 -1.033 0.00 0.00 +0.012 C BRANCH 41 42 ATOM 42 C LIG 1 -5.251 -3.519 -1.462 0.00 0.00 -0.037 C ATOM 43 C LIG 1 -5.995 -3.257 -2.784 0.00 0.00 +0.010 C ATOM 44 C LIG 1 -4.364 -4.768 -1.623 0.00 0.00 +0.010 C ATOM 45 C LIG 1 -6.287 -3.795 -0.360 0.00 0.00 +0.010 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 11