REMARK Name = BDB024534 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.369 -0.186 -1.861 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.506 -0.881 -0.995 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.919 -2.189 -0.429 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.052 -2.021 0.599 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.797 -2.984 0.258 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.500 -2.850 -0.507 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.144 -1.393 -0.534 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.815 -0.952 -0.359 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.311 -1.690 -0.126 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -1.318 -0.839 -0.028 0.00 0.00 +0.118 A ATOM 11 N LIG 1 -0.866 0.459 -0.212 0.00 0.00 -0.324 N ATOM 12 C LIG 1 0.505 0.399 -0.421 0.00 0.00 +0.069 A ATOM 13 C LIG 1 1.486 1.365 -0.659 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.804 0.920 -0.838 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.152 -0.437 -0.788 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.131 0.877 -2.425 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.626 1.706 -0.248 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -2.406 2.018 1.038 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -3.083 3.389 0.958 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -3.970 3.492 -0.286 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.183 3.209 -1.570 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -2.489 1.847 -1.514 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -4.697 4.822 -0.353 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.915 4.918 -0.322 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -3.897 5.904 -0.453 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.942 5.718 -0.470 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.447 -0.205 -2.965 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.545 -0.853 -2.068 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.745 -1.273 0.237 0.00 0.00 +0.082 C ATOM 30 C LIG 1 -3.067 -2.561 -0.533 0.00 0.00 +0.020 C BRANCH 29 31 ATOM 31 C LIG 1 -3.069 -1.467 1.716 0.00 0.00 -0.037 A ATOM 32 C LIG 1 -4.344 -1.124 2.198 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.675 -1.304 3.542 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.741 -1.841 4.424 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.479 -2.206 3.960 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -2.147 -2.026 2.616 0.00 0.00 +0.004 A ENDBRANCH 29 31 ENDBRANCH 10 29 TORSDOF 6