REMARK Name = BDB005144 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.452 -2.045 -3.146 0.00 0.00 -0.029 A ATOM 2 C LIG 1 1.319 -1.540 -2.485 0.00 0.00 +0.028 A ATOM 3 C LIG 1 0.308 -2.392 -2.019 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.445 -3.765 -2.214 0.00 0.00 +0.023 A ATOM 5 C LIG 1 1.570 -4.280 -2.867 0.00 0.00 +0.002 A ATOM 6 C LIG 1 2.569 -3.428 -3.329 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -0.798 -1.787 -1.380 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -0.790 -0.774 -1.382 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.910 -2.421 -0.854 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -2.138 -3.627 -0.848 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -2.938 -1.519 -0.277 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -2.615 -0.365 0.415 0.00 0.00 +0.126 A ATOM 13 N LIG 1 -3.531 0.499 0.921 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 -4.844 0.204 0.775 0.00 0.00 +0.121 A ATOM 15 C LIG 1 -5.243 -0.958 0.111 0.00 0.00 +0.044 A ATOM 16 C LIG 1 -4.287 -1.829 -0.413 0.00 0.00 +0.018 A BRANCH 14 17 ATOM 17 N LIG 1 -5.830 1.093 1.252 0.00 0.00 -0.315 N ATOM 18 C LIG 1 -5.287 2.415 1.603 0.00 0.00 +0.106 C ATOM 19 C LIG 1 -6.441 3.379 1.892 0.00 0.00 +0.019 C ATOM 20 C LIG 1 -7.351 2.830 2.988 0.00 0.00 +0.003 C ATOM 21 C LIG 1 -7.831 1.424 2.629 0.00 0.00 +0.019 C ATOM 22 C LIG 1 -6.655 0.494 2.313 0.00 0.00 +0.106 C ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 3.539 -1.112 -3.627 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 4.638 -1.049 -2.670 0.00 0.00 -0.324 N ATOM 25 H LIG 1 4.779 -1.949 -2.219 0.00 0.00 +0.148 HD BRANCH 24 29 ATOM 26 C LIG 1 6.638 1.234 1.111 0.00 0.00 +0.063 A ATOM 27 C LIG 1 5.583 1.107 0.181 0.00 0.00 +0.088 A ATOM 28 C LIG 1 5.673 0.074 -0.773 0.00 0.00 +0.041 A ATOM 29 C LIG 1 4.604 -0.037 -1.691 0.00 0.00 +0.130 A ATOM 30 N LIG 1 3.574 0.822 -1.690 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 3.584 1.768 -0.754 0.00 0.00 +0.223 A ATOM 32 C LIG 1 6.804 -0.778 -0.791 0.00 0.00 +0.013 A ATOM 33 C LIG 1 7.835 -0.632 0.129 0.00 0.00 +0.002 A ATOM 34 N LIG 1 4.522 1.944 0.182 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 7.750 0.371 1.079 0.00 0.00 +0.015 A BRANCH 26 39 ATOM 36 N LIG 1 5.558 3.057 2.365 0.00 0.00 -0.325 N ATOM 37 H LIG 1 5.596 3.807 3.038 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 4.775 2.998 1.720 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 6.666 2.278 2.184 0.00 0.00 +0.244 C ATOM 40 O LIG 1 7.649 2.438 2.901 0.00 0.00 -0.270 OA ENDBRANCH 26 39 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 7