REMARK Name = BDB006613 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.151 0.640 0.046 0.00 0.00 -0.229 N ATOM 2 C LIG 1 1.188 0.136 -0.849 0.00 0.00 +0.048 A ATOM 3 C LIG 1 1.457 -0.573 -2.125 0.00 0.00 +0.066 C ATOM 4 C LIG 1 -0.021 0.516 -0.319 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -1.481 0.451 -0.537 0.00 0.00 +0.146 C ATOM 6 N LIG 1 -2.003 1.354 0.541 0.00 0.00 -0.253 N ATOM 7 C LIG 1 -0.938 1.891 1.330 0.00 0.00 +0.272 C ATOM 8 O LIG 1 -0.978 2.660 2.276 0.00 0.00 -0.268 OA ATOM 9 C LIG 1 0.268 1.341 0.748 0.00 0.00 +0.154 A ATOM 10 N LIG 1 1.568 1.500 0.951 0.00 0.00 -0.161 NA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.363 1.651 0.679 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -4.293 1.198 -0.188 0.00 0.00 +0.112 A ATOM 13 N LIG 1 -5.646 1.482 -0.069 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.559 0.935 -1.062 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.161 2.270 0.964 0.00 0.00 +0.270 A ATOM 16 O LIG 1 -7.353 2.540 1.083 0.00 0.00 -0.266 OA ATOM 17 C LIG 1 -5.143 2.771 1.937 0.00 0.00 +0.107 A ATOM 18 CL LIG 1 -5.685 3.733 3.260 0.00 0.00 -0.078 Cl ATOM 19 C LIG 1 -3.846 2.467 1.783 0.00 0.00 +0.050 A ENDBRANCH 6 11 BRANCH 5 20 ATOM 20 C LIG 1 -1.847 -1.015 -0.391 0.00 0.00 -0.022 A ATOM 21 C LIG 1 -2.046 -1.792 -1.548 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -2.380 -3.145 -1.453 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -2.516 -3.739 -0.201 0.00 0.00 +0.041 A ATOM 24 CL LIG 1 -2.926 -5.405 -0.087 0.00 0.00 -0.084 Cl ATOM 25 C LIG 1 -2.320 -2.992 0.956 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -1.986 -1.638 0.864 0.00 0.00 +0.007 A ENDBRANCH 5 20 BRANCH 1 30 ATOM 27 C LIG 1 6.244 0.266 0.282 0.00 0.00 +0.321 A ATOM 28 N LIG 1 5.582 -0.763 -0.258 0.00 0.00 -0.158 NA ATOM 29 C LIG 1 4.238 -0.659 -0.315 0.00 0.00 +0.247 A ATOM 30 C LIG 1 3.549 0.457 0.112 0.00 0.00 +0.145 A ATOM 31 C LIG 1 4.332 1.438 0.691 0.00 0.00 +0.149 A ATOM 32 N LIG 1 5.678 1.374 0.776 0.00 0.00 -0.201 NA BRANCH 27 34 ATOM 33 C LIG 1 8.278 1.206 0.936 0.00 0.00 +0.280 C ATOM 34 O LIG 1 7.613 0.116 0.311 0.00 0.00 -0.466 OA ENDBRANCH 27 34 BRANCH 29 35 ATOM 35 O LIG 1 3.534 -1.774 -0.713 0.00 0.00 -0.478 OA ATOM 36 C LIG 1 4.352 -2.888 -1.063 0.00 0.00 +0.279 C ENDBRANCH 29 35 ENDBRANCH 1 30 TORSDOF 5