REMARK Name = BDB005533 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.143 -0.063 -0.329 0.00 0.00 -0.320 N ATOM 2 C LIG 1 -0.164 0.307 -0.410 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.512 -0.275 -0.597 0.00 0.00 +0.161 C ATOM 4 N LIG 1 -2.315 0.989 -0.811 0.00 0.00 -0.252 N ATOM 5 C LIG 1 -1.522 2.158 -0.589 0.00 0.00 +0.272 C ATOM 6 O LIG 1 -1.847 3.334 -0.610 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 -0.186 1.665 -0.371 0.00 0.00 +0.150 A ATOM 8 N LIG 1 1.042 2.187 -0.173 0.00 0.00 -0.222 NA ATOM 9 C LIG 1 1.859 1.139 -0.178 0.00 0.00 +0.149 A ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 -3.668 1.001 -1.168 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.435 2.109 -1.135 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.782 2.111 -1.471 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.512 3.368 -1.373 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.463 0.957 -1.860 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.660 0.926 -2.133 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.615 -0.273 -1.935 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.344 -1.740 -2.468 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.315 -0.225 -1.615 0.00 0.00 +0.050 A ENDBRANCH 4 10 BRANCH 3 19 ATOM 19 C LIG 1 -2.019 -1.050 0.613 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.136 -0.448 1.880 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.638 -1.164 2.971 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.028 -2.489 2.808 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -3.635 -3.374 4.152 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -2.922 -3.106 1.564 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -2.418 -2.391 0.474 0.00 0.00 +0.007 A ENDBRANCH 3 19 BRANCH 9 26 ATOM 26 C LIG 1 3.300 1.260 -0.001 0.00 0.00 +0.097 A ATOM 27 C LIG 1 4.246 0.979 -0.971 0.00 0.00 +0.231 A ATOM 28 N LIG 1 5.576 1.082 -0.778 0.00 0.00 -0.159 NA ATOM 29 C LIG 1 5.964 1.534 0.420 0.00 0.00 +0.321 A ATOM 30 N LIG 1 5.143 1.868 1.429 0.00 0.00 -0.202 NA ATOM 31 C LIG 1 3.822 1.738 1.183 0.00 0.00 +0.133 A BRANCH 27 32 ATOM 32 O LIG 1 3.789 0.531 -2.200 0.00 0.00 -0.479 OA ATOM 33 C LIG 1 4.808 0.474 -3.194 0.00 0.00 +0.279 C ENDBRANCH 27 32 BRANCH 29 34 ATOM 34 O LIG 1 7.328 1.620 0.586 0.00 0.00 -0.466 OA ATOM 35 C LIG 1 7.702 2.227 1.815 0.00 0.00 +0.280 C ENDBRANCH 29 34 ENDBRANCH 9 26 BRANCH 1 36 ATOM 36 C LIG 1 1.736 -1.399 -0.388 0.00 0.00 +0.112 C ATOM 37 C LIG 1 1.063 -2.334 -1.394 0.00 0.00 +0.033 C BRANCH 36 38 ATOM 38 C LIG 1 1.906 -2.022 1.007 0.00 0.00 +0.184 C BRANCH 38 40 ATOM 39 C LIG 1 0.827 -3.168 2.761 0.00 0.00 +0.194 C ATOM 40 O LIG 1 0.697 -2.631 1.450 0.00 0.00 -0.381 OA ENDBRANCH 38 40 ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 8