REMARK Name = BDB043127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.854 0.643 0.793 0.00 0.00 +0.092 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.826 2.087 1.128 0.00 0.00 -0.339 N ATOM 3 H LIG 1 -0.940 2.366 1.567 0.00 0.00 +0.146 HD BRANCH 2 4 ATOM 4 C LIG 1 -2.166 3.061 0.170 0.00 0.00 +0.038 A ATOM 5 C LIG 1 -1.745 4.405 0.337 0.00 0.00 +0.043 A ATOM 6 C LIG 1 -2.100 5.400 -0.589 0.00 0.00 +0.013 A ATOM 7 C LIG 1 -2.932 5.090 -1.661 0.00 0.00 +0.001 A ATOM 8 C LIG 1 -3.411 3.792 -1.804 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -3.042 2.796 -0.893 0.00 0.00 +0.023 A BRANCH 5 10 ATOM 10 C LIG 1 -0.854 4.774 1.472 0.00 0.00 +0.195 C ATOM 11 O LIG 1 0.083 4.030 1.764 0.00 0.00 -0.287 OA BRANCH 10 12 ATOM 12 C LIG 1 -1.061 6.012 2.266 0.00 0.00 +0.022 A ATOM 13 C LIG 1 0.055 6.596 2.883 0.00 0.00 +0.012 A ATOM 14 C LIG 1 -0.097 7.742 3.662 0.00 0.00 +0.001 A ATOM 15 C LIG 1 -1.359 8.307 3.833 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -2.473 7.726 3.234 0.00 0.00 +0.001 A ATOM 17 C LIG 1 -2.330 6.574 2.455 0.00 0.00 +0.012 A ENDBRANCH 10 12 ENDBRANCH 5 10 ENDBRANCH 2 4 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 C LIG 1 -3.159 0.041 1.379 0.00 0.00 +0.126 C BRANCH 18 19 ATOM 19 N LIG 1 -3.312 -1.397 1.212 0.00 0.00 -0.312 N ATOM 20 H LIG 1 -3.391 -1.966 2.048 0.00 0.00 +0.149 HD ATOM 21 C LIG 1 -3.492 -1.979 -0.029 0.00 0.00 +0.230 C ATOM 22 O LIG 1 -3.472 -1.338 -1.076 0.00 0.00 -0.274 OA BRANCH 21 23 ATOM 23 C LIG 1 -3.633 -3.508 0.036 0.00 0.00 +0.200 C BRANCH 23 24 ATOM 24 N LIG 1 -3.813 -4.085 -1.289 0.00 0.00 -0.303 N ATOM 25 H LIG 1 -3.148 -3.785 -1.995 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.993 -4.483 -1.859 0.00 0.00 +0.244 C ATOM 27 O LIG 1 -5.089 -4.618 -3.076 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -6.153 -4.794 -1.002 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -7.348 -4.097 -1.214 0.00 0.00 +0.019 A ATOM 30 C LIG 1 -8.461 -4.354 -0.404 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -8.354 -5.326 0.605 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -7.169 -6.046 0.786 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -6.065 -5.783 -0.019 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -9.726 -3.567 -0.572 0.00 0.00 +0.191 C BRANCH 34 35 ATOM 35 O LIG 1 -9.676 -2.438 0.294 0.00 0.00 -0.390 OA ATOM 36 H LIG 1 -10.465 -1.902 0.098 0.00 0.00 +0.210 HD ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 21 23 ENDBRANCH 18 19 ENDBRANCH 1 18 BRANCH 1 37 ATOM 37 C LIG 1 -0.610 -0.058 1.404 0.00 0.00 +0.059 C BRANCH 37 41 ATOM 38 C LIG 1 2.846 0.294 -1.182 0.00 0.00 +0.121 A ATOM 39 C LIG 1 2.560 1.293 -0.251 0.00 0.00 +0.046 A ATOM 40 C LIG 1 1.458 1.165 0.601 0.00 0.00 +0.007 A ATOM 41 C LIG 1 0.615 0.050 0.520 0.00 0.00 -0.045 A ATOM 42 C LIG 1 0.906 -0.952 -0.418 0.00 0.00 +0.007 A ATOM 43 C LIG 1 2.009 -0.822 -1.266 0.00 0.00 +0.046 A BRANCH 38 44 ATOM 44 O LIG 1 3.890 0.314 -2.068 0.00 0.00 -0.492 OA BRANCH 44 45 ATOM 45 C LIG 1 4.927 1.270 -1.793 0.00 0.00 +0.235 C BRANCH 45 46 ATOM 46 C LIG 1 6.123 0.970 -2.691 0.00 0.00 +0.100 C BRANCH 46 49 ATOM 47 C LIG 1 6.110 -2.138 -3.958 0.00 0.00 +0.088 C ATOM 48 C LIG 1 6.801 -1.527 -2.807 0.00 0.00 +0.126 A ATOM 49 C LIG 1 6.842 -0.261 -2.263 0.00 0.00 +0.086 A ATOM 50 N LIG 1 7.651 -0.262 -1.146 0.00 0.00 -0.214 NA ATOM 51 C LIG 1 8.088 -1.508 -1.068 0.00 0.00 +0.228 A ATOM 52 O LIG 1 7.614 -2.332 -2.061 0.00 0.00 -0.440 OA BRANCH 51 53 ATOM 53 C LIG 1 8.968 -2.110 -0.072 0.00 0.00 +0.037 A ATOM 54 C LIG 1 9.271 -1.401 1.104 0.00 0.00 +0.013 A ATOM 55 C LIG 1 10.111 -1.952 2.075 0.00 0.00 +0.001 A ATOM 56 C LIG 1 10.671 -3.213 1.875 0.00 0.00 +0.000 A ATOM 57 C LIG 1 10.381 -3.929 0.715 0.00 0.00 +0.001 A ATOM 58 C LIG 1 9.530 -3.383 -0.251 0.00 0.00 +0.013 A ENDBRANCH 51 53 ENDBRANCH 46 49 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 38 44 ENDBRANCH 37 41 ENDBRANCH 1 37 TORSDOF 18