REMARK Name = BDB005828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.694 0.888 -0.616 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.543 0.804 0.003 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.328 1.846 -0.474 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.534 2.424 -1.464 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -1.007 3.485 -2.233 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -2.288 3.903 -1.936 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -3.076 3.370 -0.967 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.611 2.342 -0.208 0.00 0.00 +0.099 A ATOM 9 N LIG 1 0.687 1.820 -1.538 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 2.299 -1.823 -1.802 0.00 0.00 +0.029 C ATOM 11 C LIG 1 2.577 -0.348 -1.491 0.00 0.00 +0.091 C ATOM 12 N LIG 1 1.735 0.058 -0.319 0.00 0.00 -0.292 N ATOM 13 C LIG 1 2.472 0.314 0.953 0.00 0.00 +0.091 C ATOM 14 C LIG 1 2.894 1.779 1.127 0.00 0.00 +0.029 C ATOM 15 C LIG 1 3.675 -0.649 1.105 0.00 0.00 +0.131 C ATOM 16 N LIG 1 4.614 -0.616 -0.020 0.00 0.00 -0.282 N ATOM 17 C LIG 1 5.988 -0.551 0.159 0.00 0.00 +0.304 C ATOM 18 N LIG 1 6.495 -1.165 1.298 0.00 0.00 -0.292 N ATOM 19 C LIG 1 7.846 -0.798 1.681 0.00 0.00 +0.133 C ATOM 20 C LIG 1 6.120 -2.536 1.614 0.00 0.00 +0.133 C ATOM 21 O LIG 1 6.716 0.042 -0.637 0.00 0.00 -0.252 OA ATOM 22 C LIG 1 4.085 -0.105 -1.284 0.00 0.00 +0.131 C ENDBRANCH 1 12 BRANCH 6 23 ATOM 23 C LIG 1 -2.892 5.014 -2.689 0.00 0.00 +0.201 A ATOM 24 N LIG 1 -4.130 5.417 -2.378 0.00 0.00 -0.270 N ATOM 25 H LIG 1 -4.726 5.041 -1.659 0.00 0.00 +0.174 HD ATOM 26 C LIG 1 -4.428 6.428 -3.204 0.00 0.00 +0.440 A ATOM 27 O LIG 1 -5.473 7.058 -3.223 0.00 0.00 -0.221 OA ATOM 28 O LIG 1 -3.352 6.641 -4.033 0.00 0.00 -0.295 OA ATOM 29 N LIG 1 -2.355 5.682 -3.656 0.00 0.00 -0.053 NA ENDBRANCH 6 23 BRANCH 8 30 ATOM 30 C LIG 1 -3.503 1.889 0.843 0.00 0.00 +0.022 A ATOM 31 C LIG 1 -3.268 2.191 2.192 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -4.151 1.734 3.166 0.00 0.00 +0.060 A ATOM 33 CL LIG 1 -3.868 2.075 4.824 0.00 0.00 -0.082 Cl ATOM 34 C LIG 1 -5.252 0.993 2.768 0.00 0.00 +0.130 A ATOM 35 N LIG 1 -5.523 0.689 1.477 0.00 0.00 -0.261 NA ATOM 36 C LIG 1 -4.653 1.157 0.548 0.00 0.00 +0.120 A ENDBRANCH 8 30 BRANCH 2 37 ATOM 37 C LIG 1 -0.960 -0.266 0.893 0.00 0.00 +0.128 C BRANCH 37 38 ATOM 38 C LIG 1 -1.092 -1.656 0.238 0.00 0.00 +0.009 C ATOM 39 C LIG 1 -2.035 -1.628 -0.981 0.00 0.00 +0.005 C ATOM 40 C LIG 1 -2.653 -2.995 -1.244 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -3.550 -3.434 -0.073 0.00 0.00 -0.014 C ATOM 42 C LIG 1 -3.714 -4.955 -0.079 0.00 0.00 +0.007 C ATOM 43 C LIG 1 -3.034 -2.929 1.287 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -1.525 -2.706 1.283 0.00 0.00 +0.005 C ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 5