REMARK Name = BDB018453 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.124 -0.033 -0.796 0.00 0.00 +0.021 A ATOM 2 C LIG 1 0.848 0.067 0.177 0.00 0.00 +0.123 A ATOM 3 N LIG 1 2.077 -0.018 -0.443 0.00 0.00 -0.238 N ATOM 4 N LIG 1 1.922 -0.080 -1.795 0.00 0.00 -0.174 NA ATOM 5 C LIG 1 0.605 -0.125 -1.992 0.00 0.00 +0.143 A ENDROOT BRANCH 1 13 ATOM 6 C LIG 1 -4.080 -0.967 2.148 0.00 0.00 +0.049 C ATOM 7 C LIG 1 -3.453 -0.480 0.882 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -4.378 0.036 -0.176 0.00 0.00 +0.254 A ATOM 9 O LIG 1 -5.590 0.059 0.025 0.00 0.00 -0.267 OA ATOM 10 N LIG 1 -3.770 0.464 -1.354 0.00 0.00 -0.317 N ATOM 11 C LIG 1 -4.600 0.983 -2.431 0.00 0.00 +0.152 C ATOM 12 C LIG 1 -2.397 0.436 -1.537 0.00 0.00 +0.097 A ATOM 13 C LIG 1 -1.545 -0.013 -0.595 0.00 0.00 +0.002 A ATOM 14 C LIG 1 -2.129 -0.489 0.652 0.00 0.00 +0.018 A ENDBRANCH 1 13 BRANCH 3 15 ATOM 15 C LIG 1 3.394 -0.014 0.119 0.00 0.00 +0.083 A ATOM 16 C LIG 1 3.680 -0.234 1.480 0.00 0.00 +0.077 A ATOM 17 C LIG 1 5.016 -0.174 1.924 0.00 0.00 +0.021 A ATOM 18 C LIG 1 6.062 0.082 1.039 0.00 0.00 +0.001 A ATOM 19 C LIG 1 5.788 0.272 -0.308 0.00 0.00 +0.002 A ATOM 20 C LIG 1 4.470 0.220 -0.765 0.00 0.00 +0.029 A BRANCH 16 21 ATOM 21 C LIG 1 2.709 -0.596 2.472 0.00 0.00 +0.101 C ATOM 22 N LIG 1 1.939 -0.891 3.289 0.00 0.00 -0.191 NA ENDBRANCH 16 21 ENDBRANCH 3 15 TORSDOF 3