REMARK Name = BDB053301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.247 1.818 1.500 0.00 0.00 -0.263 N ATOM 2 C LIG 1 2.443 0.961 1.748 0.00 0.00 +0.133 C ATOM 3 C LIG 1 3.656 1.758 2.274 0.00 0.00 +0.107 C ATOM 4 N LIG 1 3.254 2.630 3.373 0.00 0.00 -0.306 NA ATOM 5 H LIG 1 4.075 3.096 3.760 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 2.354 3.656 2.824 0.00 0.00 +0.178 C ATOM 7 C LIG 1 1.131 3.090 2.092 0.00 0.00 +0.234 C ATOM 8 O LIG 1 0.121 3.799 2.028 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 9 C LIG 1 -2.208 0.070 -0.301 0.00 0.00 +0.121 A ATOM 10 C LIG 1 -1.393 -0.684 0.543 0.00 0.00 +0.047 A ATOM 11 C LIG 1 -0.262 -0.117 1.143 0.00 0.00 +0.027 A ATOM 12 C LIG 1 0.079 1.222 0.910 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -0.752 1.970 0.066 0.00 0.00 +0.027 A ATOM 14 C LIG 1 -1.883 1.402 -0.538 0.00 0.00 +0.047 A BRANCH 9 15 ATOM 15 O LIG 1 -3.274 -0.608 -0.821 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 -4.165 0.127 -1.658 0.00 0.00 +0.231 C BRANCH 16 17 ATOM 17 C LIG 1 -5.306 -0.786 -2.093 0.00 0.00 +0.069 C BRANCH 17 18 ATOM 18 C LIG 1 -6.128 -1.277 -0.902 0.00 0.00 +0.163 C BRANCH 18 19 ATOM 19 O LIG 1 -7.199 -2.124 -1.317 0.00 0.00 -0.375 OA BRANCH 19 20 ATOM 20 C LIG 1 -8.351 -1.452 -1.827 0.00 0.00 +0.198 C BRANCH 20 22 ATOM 21 C LIG 1 -9.887 -1.431 0.206 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -9.142 -0.728 -0.759 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -9.116 0.678 -0.717 0.00 0.00 +0.009 A ATOM 24 C LIG 1 -9.816 1.374 0.267 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -10.554 0.674 1.216 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -10.594 -0.722 1.184 0.00 0.00 +0.046 A BRANCH 21 28 ATOM 27 C LIG 1 -10.273 -3.534 1.245 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -9.895 -2.796 0.089 0.00 0.00 -0.495 OA ENDBRANCH 21 28 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 12 BRANCH 2 29 ATOM 29 C LIG 1 2.906 0.155 0.505 0.00 0.00 +0.253 C BRANCH 29 30 ATOM 30 O LIG 1 3.275 1.028 -0.566 0.00 0.00 -0.490 OA BRANCH 30 31 ATOM 31 C LIG 1 4.547 1.030 -1.070 0.00 0.00 +0.119 C ATOM 32 C LIG 1 4.641 1.761 -2.320 0.00 0.00 +0.046 C ATOM 33 C LIG 1 5.730 1.695 -3.102 0.00 0.00 +0.009 C ATOM 34 C LIG 1 6.881 0.910 -2.689 0.00 0.00 -0.023 C ATOM 35 C LIG 1 7.739 0.402 -3.592 0.00 0.00 +0.007 C ATOM 36 C LIG 1 8.784 -0.490 -3.161 0.00 0.00 +0.015 C ATOM 37 C LIG 1 8.804 -0.925 -1.896 0.00 0.00 +0.071 C ATOM 38 N LIG 1 7.891 -0.541 -0.909 0.00 0.00 -0.325 N ATOM 39 C LIG 1 7.014 0.641 -1.181 0.00 0.00 +0.130 C ATOM 40 C LIG 1 5.656 0.487 -0.531 0.00 0.00 +0.045 C BRANCH 38 41 ATOM 41 C LIG 1 8.251 -0.766 0.509 0.00 0.00 +0.108 C BRANCH 41 42 ATOM 42 C LIG 1 8.146 -2.243 0.898 0.00 0.00 +0.047 C BRANCH 42 43 ATOM 43 C LIG 1 6.722 -2.778 0.882 0.00 0.00 +0.157 C BRANCH 43 44 ATOM 44 O LIG 1 5.951 -2.154 1.906 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 5.108 -2.640 1.940 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 16