REMARK Name = BDB038106 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.454 0.714 4.062 0.00 0.00 +0.147 A ATOM 2 C LIG 1 -0.683 1.084 5.151 0.00 0.00 +0.099 A ATOM 3 CL LIG 1 -0.767 0.305 6.681 0.00 0.00 -0.078 Cl ATOM 4 C LIG 1 0.200 2.114 4.939 0.00 0.00 +0.137 A ATOM 5 N LIG 1 0.337 2.752 3.759 0.00 0.00 -0.221 NA ATOM 6 C LIG 1 -0.454 2.365 2.747 0.00 0.00 +0.220 A ATOM 7 N LIG 1 -1.333 1.361 2.882 0.00 0.00 -0.198 NA ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 -0.367 3.025 1.534 0.00 0.00 -0.299 N ATOM 9 C LIG 1 0.833 3.812 1.252 0.00 0.00 +0.114 C ATOM 10 C LIG 1 1.899 2.974 0.526 0.00 0.00 +0.044 C ATOM 11 C LIG 1 1.287 2.245 -0.689 0.00 0.00 +0.010 C ATOM 12 C LIG 1 0.000 1.491 -0.341 0.00 0.00 +0.019 C ATOM 13 C LIG 1 -0.997 2.409 0.364 0.00 0.00 +0.108 C BRANCH 10 14 ATOM 14 C LIG 1 2.613 2.010 1.487 0.00 0.00 +0.234 C BRANCH 14 15 ATOM 15 O LIG 1 3.732 1.435 0.807 0.00 0.00 -0.491 OA BRANCH 15 16 ATOM 16 C LIG 1 4.473 0.510 1.475 0.00 0.00 +0.133 A ATOM 17 C LIG 1 5.523 -0.081 0.792 0.00 0.00 +0.091 A ATOM 18 C LIG 1 6.032 0.119 -0.571 0.00 0.00 +0.258 C ATOM 19 N LIG 1 7.063 -0.768 -0.741 0.00 0.00 -0.222 N ATOM 20 C LIG 1 7.326 -1.457 0.409 0.00 0.00 +0.255 C ATOM 21 O LIG 1 8.202 -2.272 0.630 0.00 0.00 -0.270 OA ATOM 22 O LIG 1 5.624 0.941 -1.369 0.00 0.00 -0.269 OA ATOM 23 C LIG 1 6.327 -1.039 1.387 0.00 0.00 +0.053 A ATOM 24 C LIG 1 6.142 -1.461 2.689 0.00 0.00 +0.014 A ATOM 25 C LIG 1 5.094 -0.878 3.400 0.00 0.00 +0.004 A ATOM 26 C LIG 1 4.267 0.097 2.800 0.00 0.00 +0.046 A BRANCH 19 27 ATOM 27 C LIG 1 7.943 -0.811 -1.899 0.00 0.00 +0.171 C ATOM 28 C LIG 1 8.888 0.394 -1.863 0.00 0.00 +0.240 C ATOM 29 O LIG 1 9.185 1.003 -0.836 0.00 0.00 -0.273 OA ATOM 30 N LIG 1 9.471 0.731 -3.065 0.00 0.00 -0.255 N ATOM 31 H LIG 1 10.111 1.513 -3.041 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 9.216 0.199 -4.305 0.00 0.00 +0.219 C ATOM 33 O LIG 1 9.798 0.614 -5.303 0.00 0.00 -0.275 OA ATOM 34 C LIG 1 8.245 -0.958 -4.360 0.00 0.00 +0.098 C ATOM 35 C LIG 1 7.218 -0.872 -3.241 0.00 0.00 +0.041 C ENDBRANCH 19 27 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 8 BRANCH 1 36 ATOM 36 N LIG 1 -2.406 -0.333 4.204 0.00 0.00 -0.298 N ATOM 37 H LIG 1 -2.029 -1.068 4.794 0.00 0.00 +0.154 HD BRANCH 36 45 ATOM 38 C LIG 1 -6.048 -0.058 -0.736 0.00 0.00 +0.186 A ATOM 39 C LIG 1 -6.475 -1.508 -0.738 0.00 0.00 +0.294 A ATOM 40 O LIG 1 -7.238 -1.903 -1.623 0.00 0.00 -0.264 OA ATOM 41 N LIG 1 -5.994 -2.342 0.277 0.00 0.00 -0.305 N ATOM 42 C LIG 1 -5.122 -1.856 1.299 0.00 0.00 +0.052 A ATOM 43 C LIG 1 -4.758 -0.507 1.290 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -3.884 0.004 2.263 0.00 0.00 +0.033 A ATOM 45 C LIG 1 -3.316 -0.815 3.240 0.00 0.00 +0.033 A ATOM 46 C LIG 1 -3.723 -2.152 3.278 0.00 0.00 +0.025 A ATOM 47 C LIG 1 -4.609 -2.668 2.319 0.00 0.00 +0.028 A ATOM 48 C LIG 1 -5.256 0.386 0.252 0.00 0.00 +0.061 A BRANCH 38 49 ATOM 49 O LIG 1 -6.526 0.702 -1.787 0.00 0.00 -0.477 OA BRANCH 49 50 ATOM 50 C LIG 1 -6.290 2.096 -1.821 0.00 0.00 +0.324 C BRANCH 50 54 ATOM 51 C LIG 1 -3.588 4.538 -2.921 0.00 0.00 +0.128 C ATOM 52 N LIG 1 -4.813 3.937 -2.455 0.00 0.00 -0.316 N ATOM 53 H LIG 1 -5.676 4.443 -2.609 0.00 0.00 +0.148 HD ATOM 54 C LIG 1 -4.879 2.575 -2.209 0.00 0.00 +0.250 C ATOM 55 O LIG 1 -3.894 1.844 -2.266 0.00 0.00 -0.272 OA ENDBRANCH 50 54 ENDBRANCH 49 50 ENDBRANCH 38 49 BRANCH 41 56 ATOM 56 C LIG 1 -6.385 -3.754 0.234 0.00 0.00 +0.126 C BRANCH 56 57 ATOM 57 C LIG 1 -5.317 -4.677 -0.373 0.00 0.00 +0.025 C BRANCH 57 58 ATOM 58 C LIG 1 -5.094 -4.439 -1.839 0.00 0.00 -0.009 C ATOM 59 C LIG 1 -4.621 -5.560 -2.727 0.00 0.00 +0.004 C ATOM 60 C LIG 1 -6.025 -5.038 -2.860 0.00 0.00 +0.004 C ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 41 56 ENDBRANCH 36 45 ENDBRANCH 1 36 TORSDOF 13