REMARK Name = BDB006962 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.885 -2.119 -0.924 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.731 -1.428 -0.077 0.00 0.00 -0.269 N ATOM 3 C LIG 1 1.584 -1.013 1.256 0.00 0.00 +0.042 A ATOM 4 C LIG 1 2.610 -0.122 1.594 0.00 0.00 -0.014 A ATOM 5 C LIG 1 2.674 0.452 2.859 0.00 0.00 +0.007 A ATOM 6 C LIG 1 1.707 0.102 3.803 0.00 0.00 +0.019 A ATOM 7 C LIG 1 0.702 -0.825 3.480 0.00 0.00 +0.054 A ATOM 8 C LIG 1 3.541 0.127 0.411 0.00 0.00 +0.036 C ATOM 9 C LIG 1 5.003 -0.162 0.805 0.00 0.00 +0.023 C ATOM 10 C LIG 1 0.650 -1.402 2.202 0.00 0.00 +0.042 A ATOM 11 C LIG 1 3.063 -1.014 -0.544 0.00 0.00 +0.129 C ATOM 12 O LIG 1 1.337 -2.733 -1.896 0.00 0.00 -0.274 OA ENDROOT BRANCH 8 13 ATOM 13 C LIG 1 3.308 1.533 -0.172 0.00 0.00 -0.036 A ATOM 14 C LIG 1 4.215 2.587 0.042 0.00 0.00 +0.004 A ATOM 15 C LIG 1 3.983 3.865 -0.480 0.00 0.00 +0.000 A ATOM 16 C LIG 1 2.836 4.122 -1.223 0.00 0.00 +0.000 A ATOM 17 C LIG 1 1.917 3.103 -1.441 0.00 0.00 +0.000 A ATOM 18 C LIG 1 2.147 1.828 -0.916 0.00 0.00 +0.004 A ENDBRANCH 8 13 BRANCH 7 19 ATOM 19 C LIG 1 -0.283 -1.188 4.456 0.00 0.00 +0.099 C ATOM 20 N LIG 1 -1.094 -1.506 5.224 0.00 0.00 -0.191 NA ENDBRANCH 7 19 BRANCH 1 21 ATOM 21 C LIG 1 -0.632 -2.014 -0.680 0.00 0.00 +0.181 C BRANCH 21 28 ATOM 22 C LIG 1 -3.358 -3.927 -2.015 0.00 0.00 +0.025 C ATOM 23 C LIG 1 -3.029 -2.878 -3.083 0.00 0.00 +0.065 C ATOM 24 N LIG 1 -4.061 -1.817 -3.068 0.00 0.00 -0.310 NA ATOM 25 H LIG 1 -4.816 -2.071 -2.436 0.00 0.00 +0.122 HD ATOM 26 C LIG 1 -3.500 -0.510 -2.678 0.00 0.00 +0.109 C ATOM 27 C LIG 1 -2.499 -0.606 -1.502 0.00 0.00 +0.158 C ATOM 28 N LIG 1 -1.306 -1.422 -1.847 0.00 0.00 -0.280 NA ATOM 29 C LIG 1 -1.563 -2.370 -2.945 0.00 0.00 +0.104 C BRANCH 27 30 ATOM 30 C LIG 1 -2.038 0.832 -1.150 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -2.160 1.262 0.166 0.00 0.00 -0.296 N ATOM 32 C LIG 1 -2.853 0.546 1.240 0.00 0.00 +0.136 C ATOM 33 C LIG 1 -2.926 1.366 2.533 0.00 0.00 +0.179 C ATOM 34 O LIG 1 -1.632 1.823 2.939 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -0.900 2.489 1.895 0.00 0.00 +0.179 C ATOM 36 C LIG 1 -1.619 2.568 0.544 0.00 0.00 +0.136 C ATOM 37 O LIG 1 -1.546 1.569 -2.011 0.00 0.00 -0.274 OA ENDBRANCH 27 30 ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 5