REMARK Name = BDB038297 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.755 -2.163 0.107 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -0.671 -2.494 -0.805 0.00 0.00 +0.108 C ATOM 3 C LIG 1 0.127 -1.235 -1.175 0.00 0.00 +0.026 C ATOM 4 C LIG 1 -0.715 0.075 -1.249 0.00 0.00 -0.024 C ATOM 5 C LIG 1 -0.542 0.906 0.058 0.00 0.00 +0.022 C ATOM 6 C LIG 1 0.547 1.994 -0.023 0.00 0.00 +0.085 C ATOM 7 N LIG 1 1.651 1.576 -0.885 0.00 0.00 -0.302 NA ATOM 8 C LIG 1 1.209 1.425 -2.280 0.00 0.00 +0.085 C ATOM 9 C LIG 1 -0.243 0.951 -2.428 0.00 0.00 +0.022 C ATOM 10 C LIG 1 -2.196 -0.300 -1.457 0.00 0.00 +0.026 C ATOM 11 C LIG 1 -2.748 -1.195 -0.344 0.00 0.00 +0.108 C ENDROOT BRANCH 1 17 ATOM 12 C LIG 1 -3.911 -3.981 2.333 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -3.157 -5.111 2.616 0.00 0.00 +0.099 A ATOM 14 CL LIG 1 -3.678 -6.352 3.684 0.00 0.00 -0.078 Cl ATOM 15 C LIG 1 -1.936 -5.191 1.996 0.00 0.00 +0.137 A ATOM 16 N LIG 1 -1.463 -4.248 1.159 0.00 0.00 -0.221 NA ATOM 17 C LIG 1 -2.233 -3.174 0.929 0.00 0.00 +0.220 A ATOM 18 N LIG 1 -3.445 -3.029 1.496 0.00 0.00 -0.198 NA BRANCH 12 19 ATOM 19 N LIG 1 -5.205 -3.858 2.905 0.00 0.00 -0.298 N ATOM 20 H LIG 1 -5.190 -4.171 3.871 0.00 0.00 +0.154 HD BRANCH 19 28 ATOM 21 C LIG 1 -8.557 0.043 -0.458 0.00 0.00 +0.186 A ATOM 22 C LIG 1 -9.670 0.245 0.540 0.00 0.00 +0.294 A ATOM 23 O LIG 1 -10.660 0.883 0.176 0.00 0.00 -0.264 OA ATOM 24 N LIG 1 -9.515 -0.281 1.828 0.00 0.00 -0.303 N ATOM 25 C LIG 1 -8.438 -1.186 2.125 0.00 0.00 +0.053 A ATOM 26 C LIG 1 -7.442 -1.398 1.162 0.00 0.00 +0.004 A ATOM 27 C LIG 1 -6.364 -2.268 1.417 0.00 0.00 +0.033 A ATOM 28 C LIG 1 -6.236 -2.941 2.632 0.00 0.00 +0.033 A ATOM 29 C LIG 1 -7.259 -2.767 3.568 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -8.337 -1.902 3.325 0.00 0.00 +0.028 A ATOM 31 C LIG 1 -7.512 -0.731 -0.133 0.00 0.00 +0.061 A BRANCH 24 32 ATOM 32 C LIG 1 -10.556 0.011 2.840 0.00 0.00 +0.085 C ATOM 33 C LIG 1 -11.831 -0.794 2.587 0.00 0.00 +0.030 C ATOM 34 C LIG 1 -10.864 1.510 2.990 0.00 0.00 +0.030 C ENDBRANCH 24 32 BRANCH 21 35 ATOM 35 O LIG 1 -8.732 0.695 -1.663 0.00 0.00 -0.477 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.697 0.632 -2.638 0.00 0.00 +0.324 C BRANCH 36 40 ATOM 37 C LIG 1 -9.821 2.879 -4.861 0.00 0.00 +0.128 C ATOM 38 N LIG 1 -9.238 2.174 -3.752 0.00 0.00 -0.316 N ATOM 39 H LIG 1 -9.802 1.994 -2.924 0.00 0.00 +0.148 HD ATOM 40 C LIG 1 -8.089 1.425 -3.886 0.00 0.00 +0.250 C ATOM 41 O LIG 1 -7.412 1.397 -4.912 0.00 0.00 -0.272 OA ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 21 35 ENDBRANCH 19 28 ENDBRANCH 12 19 ENDBRANCH 1 17 BRANCH 7 42 ATOM 42 C LIG 1 2.821 2.467 -0.816 0.00 0.00 +0.088 C BRANCH 42 43 ATOM 43 C LIG 1 3.651 2.325 0.484 0.00 0.00 +0.006 C ATOM 44 C LIG 1 4.777 3.376 0.517 0.00 0.00 +0.024 C ATOM 45 C LIG 1 5.863 3.118 -0.536 0.00 0.00 +0.105 C ATOM 46 N LIG 1 6.077 1.677 -0.728 0.00 0.00 -0.329 N ATOM 47 C LIG 1 5.749 0.834 0.419 0.00 0.00 +0.105 C ATOM 48 C LIG 1 4.233 0.899 0.646 0.00 0.00 +0.024 C BRANCH 46 49 ATOM 49 C LIG 1 7.128 1.346 -1.575 0.00 0.00 +0.043 A ATOM 50 C LIG 1 8.365 0.812 -1.228 0.00 0.00 +0.070 A ATOM 51 C LIG 1 9.012 0.517 0.065 0.00 0.00 +0.256 C ATOM 52 N LIG 1 10.242 -0.028 -0.207 0.00 0.00 -0.222 N ATOM 53 C LIG 1 10.508 -0.016 -1.544 0.00 0.00 +0.255 C ATOM 54 O LIG 1 11.529 -0.330 -2.127 0.00 0.00 -0.270 OA ATOM 55 O LIG 1 8.559 0.734 1.174 0.00 0.00 -0.269 OA ATOM 56 C LIG 1 9.313 0.500 -2.201 0.00 0.00 +0.051 A ATOM 57 C LIG 1 9.114 0.699 -3.555 0.00 0.00 +0.014 A ATOM 58 C LIG 1 7.895 1.242 -3.936 0.00 0.00 +0.003 A ATOM 59 C LIG 1 6.928 1.558 -2.962 0.00 0.00 +0.024 A BRANCH 52 60 ATOM 60 C LIG 1 11.225 -0.304 0.830 0.00 0.00 +0.171 C ATOM 61 C LIG 1 12.193 0.880 0.943 0.00 0.00 +0.240 C ATOM 62 O LIG 1 11.924 2.024 0.582 0.00 0.00 -0.273 OA ATOM 63 N LIG 1 13.394 0.608 1.559 0.00 0.00 -0.255 N ATOM 64 H LIG 1 14.021 1.393 1.671 0.00 0.00 +0.158 HD ATOM 65 C LIG 1 13.875 -0.610 1.975 0.00 0.00 +0.219 C ATOM 66 O LIG 1 14.974 -0.706 2.512 0.00 0.00 -0.275 OA ATOM 67 C LIG 1 12.954 -1.797 1.804 0.00 0.00 +0.098 C ATOM 68 C LIG 1 12.005 -1.601 0.630 0.00 0.00 +0.041 C ENDBRANCH 52 60 ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 7 42 TORSDOF 11