REMARK Name = BDB005818 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.384 0.774 0.158 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.902 0.437 0.544 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.694 1.567 0.405 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.850 2.477 -0.229 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.315 3.730 -0.626 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.642 3.997 -0.344 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.462 3.130 0.297 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -3.015 1.914 0.706 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.411 1.974 -0.371 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 5.758 -0.260 0.804 0.00 0.00 +0.403 C ATOM 11 N LIG 1 4.405 -0.141 0.570 0.00 0.00 -0.264 N ATOM 12 C LIG 1 3.550 0.539 1.537 0.00 0.00 +0.133 C ATOM 13 C LIG 1 2.149 -0.114 1.614 0.00 0.00 +0.091 C ATOM 14 C LIG 1 1.380 0.498 2.790 0.00 0.00 +0.029 C ATOM 15 N LIG 1 1.438 -0.086 0.279 0.00 0.00 -0.292 N ATOM 16 C LIG 1 2.387 -0.032 -0.895 0.00 0.00 +0.091 C ATOM 17 C LIG 1 1.760 -0.693 -2.124 0.00 0.00 +0.029 C ATOM 18 C LIG 1 3.735 -0.724 -0.589 0.00 0.00 +0.133 C ATOM 19 O LIG 1 6.328 0.226 1.773 0.00 0.00 -0.226 OA BRANCH 10 20 ATOM 20 O LIG 1 6.382 -0.986 -0.162 0.00 0.00 -0.448 OA BRANCH 20 22 ATOM 21 C LIG 1 8.532 0.045 -0.582 0.00 0.00 +0.052 C ATOM 22 C LIG 1 7.802 -1.165 -0.012 0.00 0.00 +0.172 C ATOM 23 C LIG 1 8.177 -2.429 -0.775 0.00 0.00 +0.052 C ENDBRANCH 20 22 ENDBRANCH 10 20 ENDBRANCH 1 15 BRANCH 6 24 ATOM 24 C LIG 1 -3.268 5.285 -0.727 0.00 0.00 +0.201 A ATOM 25 N LIG 1 -2.538 6.319 -1.178 0.00 0.00 -0.270 N ATOM 26 H LIG 1 -1.546 6.421 -1.294 0.00 0.00 +0.174 HD ATOM 27 C LIG 1 -3.394 7.325 -1.413 0.00 0.00 +0.440 A ATOM 28 O LIG 1 -3.087 8.436 -1.815 0.00 0.00 -0.221 OA ATOM 29 O LIG 1 -4.662 6.898 -1.124 0.00 0.00 -0.295 OA ATOM 30 N LIG 1 -4.534 5.549 -0.669 0.00 0.00 -0.053 NA ENDBRANCH 6 24 BRANCH 8 31 ATOM 31 C LIG 1 -3.970 1.112 1.453 0.00 0.00 +0.022 A ATOM 32 C LIG 1 -3.784 0.802 2.807 0.00 0.00 +0.033 A ATOM 33 C LIG 1 -4.731 0.035 3.480 0.00 0.00 +0.060 A ATOM 34 CL LIG 1 -4.501 -0.377 5.130 0.00 0.00 -0.082 Cl ATOM 35 C LIG 1 -5.849 -0.396 2.786 0.00 0.00 +0.130 A ATOM 36 N LIG 1 -6.081 -0.106 1.486 0.00 0.00 -0.261 NA ATOM 37 C LIG 1 -5.150 0.659 0.861 0.00 0.00 +0.120 A ENDBRANCH 8 31 BRANCH 2 38 ATOM 38 C LIG 1 -1.329 -0.885 0.978 0.00 0.00 +0.128 C BRANCH 38 39 ATOM 39 C LIG 1 -2.268 -1.604 -0.008 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -2.983 -2.773 0.675 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -4.047 -3.392 -0.237 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -3.645 -3.464 -1.722 0.00 0.00 -0.014 C ATOM 43 C LIG 1 -4.392 -2.424 -2.562 0.00 0.00 +0.007 C ATOM 44 C LIG 1 -2.129 -3.345 -1.900 0.00 0.00 +0.003 C ATOM 45 C LIG 1 -1.524 -2.090 -1.264 0.00 0.00 +0.005 C ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 7