REMARK Name = BDB005326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.353 -0.875 -0.170 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -1.564 0.269 0.032 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.283 -0.131 -0.192 0.00 0.00 +0.076 A ATOM 4 C LIG 1 1.092 0.409 -0.234 0.00 0.00 +0.156 C ATOM 5 N LIG 1 1.848 -0.812 -0.704 0.00 0.00 -0.281 N ATOM 6 C LIG 1 0.972 -1.930 -0.865 0.00 0.00 +0.268 C ATOM 7 O LIG 1 1.232 -3.050 -1.269 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.337 -1.449 -0.509 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.598 -1.930 -0.462 0.00 0.00 -0.222 NA ENDROOT BRANCH 4 10 ATOM 10 C LIG 1 1.578 0.890 1.121 0.00 0.00 -0.021 A ATOM 11 C LIG 1 1.607 0.033 2.239 0.00 0.00 +0.007 A ATOM 12 C LIG 1 2.053 0.492 3.481 0.00 0.00 +0.020 A ATOM 13 C LIG 1 2.478 1.810 3.620 0.00 0.00 +0.041 A ATOM 14 CL LIG 1 3.029 2.374 5.148 0.00 0.00 -0.084 Cl ATOM 15 C LIG 1 2.459 2.674 2.529 0.00 0.00 +0.020 A ATOM 16 C LIG 1 2.010 2.217 1.286 0.00 0.00 +0.007 A ENDBRANCH 4 10 BRANCH 1 20 ATOM 17 C LIG 1 -6.491 -1.170 0.223 0.00 0.00 +0.321 A ATOM 18 N LIG 1 -6.040 -0.352 -0.741 0.00 0.00 -0.159 NA ATOM 19 C LIG 1 -4.699 -0.276 -0.868 0.00 0.00 +0.231 A ATOM 20 C LIG 1 -3.803 -0.947 -0.052 0.00 0.00 +0.097 A ATOM 21 C LIG 1 -4.392 -1.772 0.882 0.00 0.00 +0.133 A ATOM 22 N LIG 1 -5.726 -1.889 1.053 0.00 0.00 -0.202 NA BRANCH 17 24 ATOM 23 C LIG 1 -8.631 -0.613 -0.529 0.00 0.00 +0.280 C ATOM 24 O LIG 1 -7.846 -1.305 0.431 0.00 0.00 -0.466 OA ENDBRANCH 17 24 BRANCH 19 25 ATOM 25 O LIG 1 -4.175 0.548 -1.850 0.00 0.00 -0.479 OA ATOM 26 C LIG 1 -5.151 1.020 -2.774 0.00 0.00 +0.279 C ENDBRANCH 19 25 ENDBRANCH 1 20 BRANCH 5 27 ATOM 27 C LIG 1 3.038 -0.668 -1.577 0.00 0.00 +0.077 C ATOM 28 C LIG 1 3.848 -1.956 -1.828 0.00 0.00 +0.023 C ATOM 29 C LIG 1 4.561 -2.445 -0.569 0.00 0.00 +0.016 C ATOM 30 C LIG 1 5.523 -1.393 -0.011 0.00 0.00 +0.098 C ATOM 31 C LIG 1 4.855 -0.017 0.120 0.00 0.00 +0.016 C ATOM 32 C LIG 1 4.039 0.406 -1.108 0.00 0.00 +0.023 C BRANCH 30 33 ATOM 33 C LIG 1 6.798 -1.323 -0.841 0.00 0.00 +0.308 C ATOM 34 O LIG 1 7.088 -0.417 -1.607 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 7.612 -2.388 -0.651 0.00 0.00 -0.480 OA ATOM 36 H LIG 1 7.267 -3.046 -0.018 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 30 33 ENDBRANCH 5 27 BRANCH 2 37 ATOM 37 C LIG 1 -2.048 1.588 0.429 0.00 0.00 +0.083 C ATOM 38 C LIG 1 -1.840 1.855 1.919 0.00 0.00 +0.030 C ATOM 39 C LIG 1 -1.498 2.717 -0.441 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 8