REMARK Name = BDB058974 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 1.831 -1.068 1.237 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.504 -0.411 0.250 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.184 -0.287 -0.174 0.00 0.00 -0.291 N ATOM 4 C LIG 1 -0.834 -0.934 0.651 0.00 0.00 +0.163 C ATOM 5 C LIG 1 -2.250 -0.473 0.377 0.00 0.00 +0.067 A ATOM 6 N LIG 1 -3.198 -0.921 1.226 0.00 0.00 -0.230 NA ATOM 7 C LIG 1 -4.457 -0.512 1.014 0.00 0.00 +0.163 A ATOM 8 N LIG 1 -4.827 0.297 0.004 0.00 0.00 -0.212 NA ATOM 9 C LIG 1 -3.879 0.724 -0.845 0.00 0.00 +0.129 A ATOM 10 C LIG 1 -2.549 0.345 -0.704 0.00 0.00 +0.017 A ATOM 11 C LIG 1 -1.455 0.871 -1.594 0.00 0.00 +0.059 C ATOM 12 C LIG 1 -0.214 -0.017 -1.554 0.00 0.00 +0.113 C ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 -5.516 -0.996 1.913 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -5.220 -1.504 3.204 0.00 0.00 +0.030 A ATOM 15 C LIG 1 -6.255 -1.951 4.025 0.00 0.00 +0.066 A ATOM 16 N LIG 1 -5.654 -2.369 5.184 0.00 0.00 -0.277 N ATOM 17 H LIG 1 -6.102 -2.757 6.006 0.00 0.00 +0.189 HD ATOM 18 N LIG 1 -4.321 -2.228 5.195 0.00 0.00 -0.181 NA ATOM 19 C LIG 1 -7.601 -1.933 3.650 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -7.896 -1.434 2.383 0.00 0.00 +0.003 A ATOM 21 C LIG 1 -4.059 -1.703 3.995 0.00 0.00 +0.143 A ATOM 22 C LIG 1 -6.883 -0.978 1.539 0.00 0.00 +0.012 A ENDBRANCH 7 13 BRANCH 2 23 ATOM 23 C LIG 1 2.588 0.254 -0.498 0.00 0.00 +0.072 A ATOM 24 C LIG 1 2.533 1.609 -0.813 0.00 0.00 +0.135 A ATOM 25 F LIG 1 1.464 2.351 -0.490 0.00 0.00 -0.205 F ATOM 26 C LIG 1 3.590 2.220 -1.480 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.726 1.477 -1.811 0.00 0.00 +0.007 A ATOM 28 C LIG 1 4.821 0.121 -1.460 0.00 0.00 -0.041 A ATOM 29 C LIG 1 3.736 -0.488 -0.811 0.00 0.00 +0.020 A BRANCH 28 30 ATOM 30 C LIG 1 6.056 -0.686 -1.797 0.00 0.00 +0.093 C BRANCH 30 31 ATOM 31 C LIG 1 7.353 -0.024 -1.349 0.00 0.00 +0.074 A ATOM 32 C LIG 1 7.757 -0.065 0.081 0.00 0.00 +0.011 A ATOM 33 C LIG 1 8.948 0.573 0.422 0.00 0.00 +0.050 A ATOM 34 C LIG 1 9.399 0.585 1.748 0.00 0.00 +0.014 A ATOM 35 C LIG 1 8.650 -0.047 2.739 0.00 0.00 +0.001 A ATOM 36 C LIG 1 7.458 -0.688 2.405 0.00 0.00 +0.001 A ATOM 37 C LIG 1 9.734 1.239 -0.629 0.00 0.00 +0.272 A ATOM 38 O LIG 1 10.788 1.811 -0.376 0.00 0.00 -0.266 OA ATOM 39 N LIG 1 9.216 1.179 -1.899 0.00 0.00 -0.242 N ATOM 40 H LIG 1 9.748 1.631 -2.638 0.00 0.00 +0.192 HD ATOM 41 C LIG 1 7.010 -0.700 1.080 0.00 0.00 +0.010 A ATOM 42 N LIG 1 8.058 0.571 -2.267 0.00 0.00 -0.175 NA ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 2 23 BRANCH 9 43 ATOM 43 N LIG 1 -4.242 1.569 -1.909 0.00 0.00 -0.310 N ATOM 44 C LIG 1 -5.240 2.604 -1.551 0.00 0.00 +0.134 C ATOM 45 C LIG 1 -6.695 2.112 -1.625 0.00 0.00 +0.178 C ATOM 46 O LIG 1 -6.983 1.473 -2.878 0.00 0.00 -0.377 OA ATOM 47 C LIG 1 -6.104 0.354 -3.068 0.00 0.00 +0.178 C ATOM 48 C LIG 1 -4.637 0.807 -3.116 0.00 0.00 +0.134 C ENDBRANCH 9 43 TORSDOF 5