REMARK Name = BDB061880 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.452 0.595 0.663 0.00 0.00 -0.327 N ATOM 2 C LIG 1 0.192 -0.609 1.220 0.00 0.00 +0.124 C ATOM 3 C LIG 1 1.491 -0.225 1.950 0.00 0.00 +0.126 C ATOM 4 N LIG 1 1.257 0.736 3.039 0.00 0.00 -0.297 N ATOM 5 C LIG 1 2.149 0.988 4.072 0.00 0.00 +0.233 C ATOM 6 O LIG 1 1.878 1.781 4.981 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.015 1.512 2.958 0.00 0.00 +0.126 C ATOM 8 C LIG 1 -0.416 1.810 1.510 0.00 0.00 +0.124 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 -1.800 0.766 -1.348 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.666 0.387 -0.001 0.00 0.00 +0.033 A ATOM 11 C LIG 1 -2.773 -0.176 0.659 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -4.011 -0.398 0.017 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -5.186 -1.024 0.801 0.00 0.00 +0.032 C ATOM 14 C LIG 1 -6.393 -1.175 -0.092 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -6.486 -0.816 -1.421 0.00 0.00 +0.051 A ATOM 16 C LIG 1 -5.374 -0.223 -2.135 0.00 0.00 +0.196 C ATOM 17 O LIG 1 -5.439 0.105 -3.314 0.00 0.00 -0.287 OA ATOM 18 C LIG 1 -7.800 -1.140 -1.866 0.00 0.00 +0.011 A ATOM 19 C LIG 1 -8.477 -1.693 -0.777 0.00 0.00 +0.049 A ATOM 20 C LIG 1 -9.806 -2.130 -0.855 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -10.466 -1.998 -2.087 0.00 0.00 +0.054 A ATOM 22 C LIG 1 -9.812 -1.449 -3.192 0.00 0.00 +0.019 A ATOM 23 C LIG 1 -8.483 -1.017 -3.093 0.00 0.00 +0.012 A ATOM 24 N LIG 1 -7.601 -1.702 0.287 0.00 0.00 -0.357 N ATOM 25 H LIG 1 -7.828 -2.051 1.209 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -4.776 -2.418 1.324 0.00 0.00 +0.022 C ATOM 27 C LIG 1 -5.557 -0.109 1.990 0.00 0.00 +0.022 C ATOM 28 C LIG 1 -4.117 -0.028 -1.343 0.00 0.00 +0.027 A ATOM 29 C LIG 1 -3.021 0.546 -2.006 0.00 0.00 +0.017 A BRANCH 9 31 ATOM 30 C LIG 1 0.241 0.303 -2.747 0.00 0.00 +0.009 C ATOM 31 C LIG 1 -0.653 1.369 -2.129 0.00 0.00 +0.033 C ENDBRANCH 9 31 BRANCH 21 32 ATOM 32 C LIG 1 -11.827 -2.434 -2.208 0.00 0.00 +0.099 C ATOM 33 N LIG 1 -12.928 -2.790 -2.296 0.00 0.00 -0.191 NA ENDBRANCH 21 32 ENDBRANCH 1 10 BRANCH 5 34 ATOM 34 C LIG 1 3.484 0.222 4.106 0.00 0.00 +0.197 C BRANCH 34 35 ATOM 35 N LIG 1 4.256 0.344 2.872 0.00 0.00 -0.335 N ATOM 36 H LIG 1 4.650 -0.530 2.515 0.00 0.00 +0.147 HD BRANCH 35 37 ATOM 37 C LIG 1 4.960 1.477 2.501 0.00 0.00 +0.040 A ATOM 38 C LIG 1 5.772 1.466 1.371 0.00 0.00 +0.070 A ATOM 39 C LIG 1 6.114 0.363 0.466 0.00 0.00 +0.256 C ATOM 40 N LIG 1 6.957 0.872 -0.483 0.00 0.00 -0.222 N ATOM 41 C LIG 1 7.158 2.213 -0.305 0.00 0.00 +0.255 C ATOM 42 O LIG 1 7.817 2.981 -0.980 0.00 0.00 -0.270 OA ATOM 43 O LIG 1 5.698 -0.776 0.584 0.00 0.00 -0.269 OA ATOM 44 C LIG 1 6.421 2.595 0.896 0.00 0.00 +0.051 A ATOM 45 C LIG 1 6.309 3.821 1.514 0.00 0.00 +0.014 A ATOM 46 C LIG 1 5.498 3.880 2.646 0.00 0.00 +0.003 A ATOM 47 C LIG 1 4.827 2.728 3.122 0.00 0.00 +0.024 A BRANCH 40 48 ATOM 48 C LIG 1 7.425 0.155 -1.660 0.00 0.00 +0.171 C ATOM 49 C LIG 1 6.266 0.002 -2.651 0.00 0.00 +0.240 C ATOM 50 O LIG 1 5.274 0.727 -2.663 0.00 0.00 -0.273 OA ATOM 51 N LIG 1 6.422 -0.983 -3.602 0.00 0.00 -0.255 N ATOM 52 H LIG 1 5.662 -1.082 -4.262 0.00 0.00 +0.158 HD ATOM 53 C LIG 1 7.394 -1.951 -3.659 0.00 0.00 +0.219 C ATOM 54 O LIG 1 7.362 -2.831 -4.514 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 8.522 -1.836 -2.660 0.00 0.00 +0.098 C ATOM 56 C LIG 1 8.044 -1.207 -1.359 0.00 0.00 +0.041 C ENDBRANCH 40 48 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 7