REMARK Name = LIG000552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.381 2.394 -1.786 0.00 0.00 +0.068 A ATOM 2 C LIG 1 -1.274 2.261 -2.635 0.00 0.00 +0.042 A ATOM 3 C LIG 1 -0.003 1.906 -2.131 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.170 1.717 -0.746 0.00 0.00 +0.042 A ATOM 5 C LIG 1 -0.945 1.888 0.093 0.00 0.00 +0.026 A ATOM 6 C LIG 1 -2.203 2.229 -0.414 0.00 0.00 +0.030 A ENDROOT BRANCH 1 17 ATOM 7 C LIG 1 -5.719 -0.085 0.695 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -5.020 0.655 -0.278 0.00 0.00 +0.020 A ATOM 9 C LIG 1 -5.570 1.811 -0.840 0.00 0.00 +0.027 A ATOM 10 C LIG 1 -6.896 2.170 -0.506 0.00 0.00 +0.051 A ATOM 11 N LIG 1 -7.549 3.229 -1.183 0.00 0.00 -0.320 N ATOM 12 H LIG 1 -8.509 3.457 -0.964 0.00 0.00 +0.169 HD ATOM 13 C LIG 1 -7.005 3.941 -2.245 0.00 0.00 +0.279 A ATOM 14 C LIG 1 -5.630 3.600 -2.560 0.00 0.00 +0.178 A ATOM 15 N LIG 1 -4.860 4.098 -3.563 0.00 0.00 -0.124 NA ATOM 16 N LIG 1 -3.673 3.509 -3.477 0.00 0.00 -0.059 NA ATOM 17 N LIG 1 -3.636 2.777 -2.328 0.00 0.00 -0.211 N ATOM 18 O LIG 1 -7.661 4.794 -2.834 0.00 0.00 -0.265 OA ATOM 19 C LIG 1 -7.601 1.452 0.457 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -4.925 2.650 -1.843 0.00 0.00 +0.109 A ATOM 21 C LIG 1 -7.007 0.342 1.062 0.00 0.00 +0.010 A BRANCH 7 25 ATOM 22 C LIG 1 -3.959 -3.538 2.388 0.00 0.00 +0.214 A ATOM 23 N LIG 1 -4.027 -3.445 1.044 0.00 0.00 -0.221 NA ATOM 24 C LIG 1 -4.604 -2.326 0.543 0.00 0.00 +0.123 A ATOM 25 C LIG 1 -5.118 -1.278 1.309 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.021 -1.422 2.698 0.00 0.00 +0.015 A ATOM 27 C LIG 1 -4.437 -2.563 3.246 0.00 0.00 +0.068 A BRANCH 22 29 ATOM 28 C LIG 1 -2.915 -5.600 2.032 0.00 0.00 +0.279 C ATOM 29 O LIG 1 -3.388 -4.646 2.978 0.00 0.00 -0.480 OA ENDBRANCH 22 29 ENDBRANCH 7 25 ENDBRANCH 1 17 BRANCH 4 30 ATOM 30 N LIG 1 1.428 1.409 -0.221 0.00 0.00 -0.326 N ATOM 31 C LIG 1 1.507 0.357 0.811 0.00 0.00 +0.124 C ATOM 32 C LIG 1 2.981 0.058 1.144 0.00 0.00 +0.127 C ATOM 33 N LIG 1 3.720 1.258 1.570 0.00 0.00 -0.295 N ATOM 34 C LIG 1 4.928 1.244 2.238 0.00 0.00 +0.240 C ATOM 35 O LIG 1 5.465 2.239 2.712 0.00 0.00 -0.271 OA ATOM 36 C LIG 1 3.058 2.545 1.333 0.00 0.00 +0.127 C ATOM 37 C LIG 1 2.315 2.586 -0.015 0.00 0.00 +0.124 C BRANCH 34 38 ATOM 38 C LIG 1 5.593 -0.066 2.372 0.00 0.00 +0.071 C ATOM 39 C LIG 1 6.234 -0.571 1.310 0.00 0.00 +0.056 C BRANCH 39 40 ATOM 40 C LIG 1 6.938 -1.870 1.448 0.00 0.00 +0.186 C ATOM 41 O LIG 1 7.032 -2.440 2.530 0.00 0.00 -0.287 OA BRANCH 40 42 ATOM 42 C LIG 1 7.557 -2.469 0.235 0.00 0.00 +0.022 A ATOM 43 C LIG 1 7.040 -2.271 -1.053 0.00 0.00 +0.013 A ATOM 44 C LIG 1 7.655 -2.874 -2.155 0.00 0.00 +0.016 A ATOM 45 C LIG 1 8.777 -3.680 -1.969 0.00 0.00 +0.018 A ATOM 46 BR LIG 1 9.601 -4.497 -3.462 0.00 0.00 -0.050 Br ATOM 47 C LIG 1 9.292 -3.893 -0.693 0.00 0.00 +0.016 A ATOM 48 C LIG 1 8.678 -3.293 0.409 0.00 0.00 +0.013 A ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 34 38 ENDBRANCH 4 30 BRANCH 3 49 ATOM 49 C LIG 1 1.145 1.734 -3.100 0.00 0.00 +0.419 C ATOM 50 F LIG 1 0.740 1.707 -4.405 0.00 0.00 -0.166 F ATOM 51 F LIG 1 1.851 0.579 -2.932 0.00 0.00 -0.166 F ATOM 52 F LIG 1 2.053 2.750 -3.033 0.00 0.00 -0.166 F ENDBRANCH 3 49 TORSDOF 8