REMARK Name = BDB044469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.067 -1.256 -0.628 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.192 -1.955 -1.363 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.058 -0.308 -0.505 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.955 0.694 0.208 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.323 -0.967 -0.256 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 2.093 -0.459 -1.518 0.00 0.00 +0.139 C BRANCH 6 7 ATOM 7 O LIG 1 1.378 0.656 -2.090 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 1.750 0.818 -2.974 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 3.531 0.020 -1.233 0.00 0.00 +0.073 C BRANCH 9 11 ATOM 10 C LIG 1 4.730 -2.044 -2.121 0.00 0.00 +0.017 C ATOM 11 C LIG 1 4.633 -1.009 -1.268 0.00 0.00 +0.010 C BRANCH 11 12 ATOM 12 C LIG 1 5.680 -0.858 -0.214 0.00 0.00 +0.240 C ATOM 13 N LIG 1 6.960 -0.824 -0.710 0.00 0.00 -0.311 N ATOM 14 H LIG 1 7.094 -0.860 -1.711 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 5.379 -0.716 0.963 0.00 0.00 -0.271 OA BRANCH 13 16 ATOM 16 C LIG 1 8.114 -0.577 0.135 0.00 0.00 +0.112 C BRANCH 16 17 ATOM 17 C LIG 1 8.611 0.905 0.154 0.00 0.00 -0.007 C ATOM 18 C LIG 1 7.505 1.823 0.698 0.00 0.00 +0.014 C ATOM 19 C LIG 1 8.951 1.332 -1.288 0.00 0.00 +0.014 C BRANCH 17 20 ATOM 20 C LIG 1 9.883 0.909 1.076 0.00 0.00 +0.091 C BRANCH 20 21 ATOM 21 N LIG 1 10.564 2.121 1.542 0.00 0.00 -0.308 NA ATOM 22 C LIG 1 9.955 2.747 2.708 0.00 0.00 +0.104 C ATOM 23 C LIG 1 10.934 3.091 0.529 0.00 0.00 +0.104 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 24 ATOM 24 C LIG 1 1.958 -2.228 0.357 0.00 0.00 +0.028 C BRANCH 24 25 ATOM 25 C LIG 1 1.220 -2.787 1.593 0.00 0.00 -0.009 C ATOM 26 C LIG 1 1.137 -1.754 2.734 0.00 0.00 +0.003 C ATOM 27 C LIG 1 1.005 -2.379 4.126 0.00 0.00 +0.000 C ATOM 28 C LIG 1 0.327 -3.740 4.079 0.00 0.00 +0.000 C ATOM 29 C LIG 1 1.114 -4.733 3.224 0.00 0.00 +0.000 C ATOM 30 C LIG 1 1.894 -4.075 2.083 0.00 0.00 +0.003 C ENDBRANCH 24 25 ENDBRANCH 5 24 ENDBRANCH 1 5 BRANCH 3 31 ATOM 31 C LIG 1 -2.361 -0.596 -1.286 0.00 0.00 +0.165 C BRANCH 31 32 ATOM 32 N LIG 1 -3.259 0.524 -0.971 0.00 0.00 -0.302 N ATOM 33 H LIG 1 -2.852 1.244 -0.376 0.00 0.00 +0.150 HD ATOM 34 C LIG 1 -4.609 0.491 -1.229 0.00 0.00 +0.234 C ATOM 35 O LIG 1 -5.124 -0.431 -1.859 0.00 0.00 -0.274 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.390 1.730 -0.728 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 N LIG 1 -6.722 1.761 -1.326 0.00 0.00 -0.269 N ATOM 38 H LIG 1 -6.810 2.087 -2.277 0.00 0.00 +0.153 HD ATOM 39 C LIG 1 -7.750 0.957 -0.942 0.00 0.00 +0.401 C ATOM 40 O LIG 1 -7.780 0.262 0.059 0.00 0.00 -0.226 OA BRANCH 39 41 ATOM 41 O LIG 1 -8.736 1.066 -1.863 0.00 0.00 -0.445 OA BRANCH 41 42 ATOM 42 C LIG 1 -9.967 0.314 -1.719 0.00 0.00 +0.107 C ATOM 43 C LIG 1 -10.724 0.720 -0.450 0.00 0.00 +0.055 C ATOM 44 C LIG 1 -9.707 -1.195 -1.775 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -10.811 0.712 -2.940 0.00 0.00 +0.055 C ENDBRANCH 41 42 ENDBRANCH 39 41 ENDBRANCH 36 37 BRANCH 36 46 ATOM 46 C LIG 1 -5.342 1.862 0.806 0.00 0.00 +0.067 C BRANCH 46 47 ATOM 47 C LIG 1 -5.835 3.205 1.296 0.00 0.00 -0.045 A ATOM 48 C LIG 1 -7.161 3.365 1.720 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -7.620 4.609 2.155 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -6.758 5.705 2.171 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -5.436 5.557 1.753 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -4.976 4.314 1.316 0.00 0.00 +0.004 A ENDBRANCH 46 47 ENDBRANCH 36 46 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 53 ATOM 53 C LIG 1 -2.100 -0.708 -2.796 0.00 0.00 +0.088 C BRANCH 53 54 ATOM 54 C LIG 1 -1.836 -2.115 -3.221 0.00 0.00 +0.061 A ATOM 55 N LIG 1 -0.654 -2.747 -2.892 0.00 0.00 -0.241 NA ATOM 56 C LIG 1 -0.757 -3.958 -3.392 0.00 0.00 +0.196 A ATOM 57 N LIG 1 -1.951 -4.138 -4.032 0.00 0.00 -0.351 N ATOM 58 H LIG 1 -2.262 -4.986 -4.486 0.00 0.00 +0.166 HD ATOM 59 C LIG 1 -2.651 -2.969 -3.930 0.00 0.00 +0.107 A ENDBRANCH 53 54 ENDBRANCH 31 53 ENDBRANCH 3 31 TORSDOF 22