REMARK Name = BDB006255 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.471 0.469 0.489 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.513 -0.046 -0.411 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.654 -0.076 0.329 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -2.093 -0.458 0.277 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.578 -0.002 1.619 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.550 0.635 2.367 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.601 1.137 3.478 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.377 0.553 1.526 0.00 0.00 +0.154 A ATOM 9 N LIG 1 0.866 1.003 1.604 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.901 -0.170 2.046 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.828 -1.152 1.321 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.396 -1.917 0.459 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.171 -1.160 1.711 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -7.095 -2.062 1.039 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.629 -0.437 2.795 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -5.809 0.357 3.488 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -6.378 1.252 4.843 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.432 0.498 3.090 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.697 0.310 -0.887 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -2.824 1.713 -0.889 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.386 2.379 -1.982 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.831 1.653 -3.083 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.523 2.474 -4.427 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.721 0.266 -3.102 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.159 -0.401 -2.010 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.698 -0.454 -0.014 0.00 0.00 +0.245 A ATOM 27 C LIG 1 2.872 0.544 0.431 0.00 0.00 +0.145 A ATOM 28 C LIG 1 3.520 1.644 0.940 0.00 0.00 +0.147 A ATOM 29 N LIG 1 4.861 1.796 0.916 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 5.599 0.800 0.402 0.00 0.00 +0.220 A ATOM 31 N LIG 1 5.043 -0.335 -0.054 0.00 0.00 -0.178 NA BRANCH 30 32 ATOM 32 N LIG 1 6.984 0.952 0.324 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.525 1.974 1.207 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.723 -0.296 0.237 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 4.112 -2.659 -0.710 0.00 0.00 +0.279 C ATOM 36 O LIG 1 3.150 -1.677 -0.333 0.00 0.00 -0.478 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.651 -0.338 -1.889 0.00 0.00 +0.032 C ATOM 38 C LIG 1 1.812 0.330 -2.618 0.00 0.00 +0.014 C ATOM 39 C LIG 1 0.548 -1.829 -2.209 0.00 0.00 +0.014 C ENDBRANCH 2 37 TORSDOF 6