REMARK Name = BDB041847 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.068 0.360 0.136 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.657 0.900 -1.181 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.456 -0.097 -2.067 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.879 0.320 -3.158 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.802 -1.375 -1.603 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.414 -1.719 -0.306 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.631 -2.890 0.422 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -3.566 -2.623 1.760 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.878 -1.481 1.819 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.717 -0.900 0.550 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.684 0.263 0.952 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.308 0.552 0.981 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.585 0.010 0.037 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.066 -0.826 -0.964 0.00 0.00 +0.004 A ATOM 15 C LIG 1 1.298 -1.112 -1.014 0.00 0.00 +0.001 A ATOM 16 C LIG 1 2.166 -0.570 -0.067 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.576 0.906 1.990 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.440 -0.082 3.284 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.882 0.300 2.093 0.00 0.00 -0.307 N ATOM 20 H LIG 1 4.503 0.362 1.289 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 3.871 0.000 4.367 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 6.586 -0.636 4.279 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.839 -0.612 3.160 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 6.324 -1.165 1.843 0.00 0.00 +0.125 C BRANCH 24 25 ATOM 25 N LIG 1 6.357 -0.165 0.771 0.00 0.00 -0.288 NA ATOM 26 C LIG 1 7.376 0.899 0.914 0.00 0.00 +0.083 C ATOM 27 C LIG 1 8.825 0.350 0.901 0.00 0.00 +0.178 C ATOM 28 O LIG 1 9.123 -0.370 -0.305 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 8.101 -1.321 -0.639 0.00 0.00 +0.178 C ATOM 30 C LIG 1 7.090 1.676 -0.379 0.00 0.00 +0.023 C ATOM 31 C LIG 1 6.625 0.602 -1.371 0.00 0.00 +0.023 C ATOM 32 C LIG 1 6.680 -0.705 -0.567 0.00 0.00 +0.083 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -3.700 -4.244 -0.004 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -3.108 -4.650 -1.208 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -3.148 -5.993 -1.587 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.759 -6.936 -0.761 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.321 -6.541 0.453 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.283 -5.200 0.838 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.578 2.042 -0.988 0.00 0.00 -0.299 N ATOM 40 H LIG 1 -4.338 2.092 -1.660 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.117 3.242 -0.489 0.00 0.00 +0.245 C ATOM 42 O LIG 1 -1.989 3.388 -0.035 0.00 0.00 -0.270 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.060 4.393 -0.551 0.00 0.00 +0.037 A ATOM 44 C LIG 1 -5.451 4.217 -0.568 0.00 0.00 +0.025 A ATOM 45 C LIG 1 -6.311 5.328 -0.626 0.00 0.00 +0.056 A ATOM 46 C LIG 1 -5.756 6.618 -0.643 0.00 0.00 +0.012 A ATOM 47 C LIG 1 -4.373 6.796 -0.611 0.00 0.00 +0.001 A ATOM 48 C LIG 1 -3.528 5.688 -0.561 0.00 0.00 +0.013 A BRANCH 45 49 ATOM 49 C LIG 1 -7.809 5.143 -0.623 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -8.337 5.221 0.629 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -8.197 3.934 -1.119 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -8.462 6.077 -1.367 0.00 0.00 -0.166 F ENDBRANCH 45 49 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 53 ATOM 53 C LIG 1 -4.853 -2.072 -2.355 0.00 0.00 +0.112 C ATOM 54 C LIG 1 -6.245 -1.585 -1.968 0.00 0.00 +0.025 C ENDBRANCH 5 53 TORSDOF 11