REMARK Name = BDB005701 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.252 1.207 0.071 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.693 0.061 -0.481 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.535 -1.004 -0.191 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -2.422 -0.468 0.738 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -3.374 -1.270 1.362 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -3.365 -2.597 0.981 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.530 -3.139 0.056 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -1.611 -2.351 -0.566 0.00 0.00 +0.099 A ATOM 9 N LIG 1 -2.213 0.869 0.901 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -2.465 3.972 0.992 0.00 0.00 +0.028 C ATOM 11 C LIG 1 -1.017 3.477 0.920 0.00 0.00 +0.073 C ATOM 12 N LIG 1 -0.804 2.476 -0.144 0.00 0.00 -0.298 N ATOM 13 C LIG 1 -0.315 2.925 -1.448 0.00 0.00 +0.108 C ATOM 14 C LIG 1 -0.656 4.383 -1.731 0.00 0.00 +0.019 C ATOM 15 C LIG 1 -0.180 5.327 -0.628 0.00 0.00 +0.003 C ATOM 16 C LIG 1 -0.029 4.636 0.726 0.00 0.00 +0.022 C ENDBRANCH 1 12 BRANCH 6 17 ATOM 17 C LIG 1 -4.325 -3.539 1.580 0.00 0.00 +0.201 A ATOM 18 N LIG 1 -4.325 -4.816 1.178 0.00 0.00 -0.270 N ATOM 19 H LIG 1 -3.729 -5.231 0.481 0.00 0.00 +0.174 HD ATOM 20 C LIG 1 -5.285 -5.441 1.871 0.00 0.00 +0.440 A ATOM 21 O LIG 1 -5.590 -6.619 1.777 0.00 0.00 -0.221 OA ATOM 22 O LIG 1 -5.876 -4.528 2.713 0.00 0.00 -0.295 OA ATOM 23 N LIG 1 -5.209 -3.279 2.486 0.00 0.00 -0.053 NA ENDBRANCH 6 17 BRANCH 8 24 ATOM 24 C LIG 1 -0.834 -2.989 -1.615 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -0.875 -2.545 -2.945 0.00 0.00 +0.033 A ATOM 26 C LIG 1 -0.114 -3.191 -3.916 0.00 0.00 +0.060 A ATOM 27 CL LIG 1 -0.138 -2.647 -5.543 0.00 0.00 -0.082 Cl ATOM 28 C LIG 1 0.665 -4.271 -3.536 0.00 0.00 +0.130 A ATOM 29 N LIG 1 0.727 -4.740 -2.268 0.00 0.00 -0.261 NA ATOM 30 C LIG 1 -0.031 -4.098 -1.346 0.00 0.00 +0.120 A ENDBRANCH 8 24 BRANCH 2 31 ATOM 31 C LIG 1 0.650 -0.046 -1.029 0.00 0.00 +0.128 C BRANCH 31 32 ATOM 32 C LIG 1 1.780 0.325 -0.045 0.00 0.00 +0.009 C ATOM 33 C LIG 1 3.123 0.362 -0.792 0.00 0.00 +0.005 C ATOM 34 C LIG 1 4.286 0.683 0.144 0.00 0.00 +0.003 C ATOM 35 C LIG 1 4.353 -0.301 1.318 0.00 0.00 -0.014 C ATOM 36 C LIG 1 5.494 0.067 2.265 0.00 0.00 +0.007 C ATOM 37 C LIG 1 3.017 -0.342 2.069 0.00 0.00 +0.003 C ATOM 38 C LIG 1 1.851 -0.660 1.134 0.00 0.00 +0.005 C ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 5