REMARK Name = BDB022447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.764 3.677 0.883 0.00 0.00 -0.035 A ATOM 2 C LIG 1 1.423 3.343 1.153 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.872 3.446 2.446 0.00 0.00 -0.016 A ATOM 4 C LIG 1 1.715 3.885 3.480 0.00 0.00 +0.008 A ATOM 5 C LIG 1 3.053 4.201 3.237 0.00 0.00 +0.001 A ATOM 6 C LIG 1 3.574 4.094 1.949 0.00 0.00 +0.004 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -0.541 3.098 2.704 0.00 0.00 +0.002 A ATOM 8 C LIG 1 -1.143 1.958 2.142 0.00 0.00 +0.034 A ATOM 9 C LIG 1 -2.484 1.657 2.391 0.00 0.00 +0.052 A ATOM 10 C LIG 1 -3.177 2.513 3.244 0.00 0.00 +0.134 A ATOM 11 N LIG 1 -2.653 3.621 3.812 0.00 0.00 -0.261 NA ATOM 12 C LIG 1 -1.357 3.888 3.519 0.00 0.00 +0.119 A BRANCH 9 13 ATOM 13 N LIG 1 -3.165 0.541 1.853 0.00 0.00 -0.281 N ATOM 14 H LIG 1 -4.123 0.411 2.148 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.724 -0.261 0.821 0.00 0.00 +0.241 C ATOM 16 O LIG 1 -1.705 -0.124 0.157 0.00 0.00 -0.271 OA BRANCH 15 17 ATOM 17 C LIG 1 -3.674 -1.344 0.454 0.00 0.00 +0.064 C ATOM 18 C LIG 1 -4.375 -2.071 1.340 0.00 0.00 -0.007 C BRANCH 18 19 ATOM 19 C LIG 1 -5.281 -3.230 1.010 0.00 0.00 +0.112 C BRANCH 19 20 ATOM 20 N LIG 1 -5.645 -3.330 -0.407 0.00 0.00 -0.294 NA ATOM 21 C LIG 1 -6.071 -4.699 -0.772 0.00 0.00 +0.113 C ATOM 22 C LIG 1 -7.469 -5.076 -0.257 0.00 0.00 +0.175 C ATOM 23 O LIG 1 -8.455 -4.144 -0.716 0.00 0.00 -0.377 OA ATOM 24 C LIG 1 -8.129 -2.814 -0.299 0.00 0.00 +0.175 C ATOM 25 C LIG 1 -6.729 -2.396 -0.786 0.00 0.00 +0.113 C ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 15 17 ENDBRANCH 9 13 ENDBRANCH 3 7 BRANCH 1 27 ATOM 26 C LIG 1 2.390 3.969 -1.627 0.00 0.00 +0.022 C ATOM 27 C LIG 1 3.365 3.569 -0.513 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 3.957 2.178 -0.800 0.00 0.00 +0.225 C ATOM 29 N LIG 1 4.782 2.177 -1.909 0.00 0.00 -0.268 N ATOM 30 H LIG 1 4.942 3.014 -2.449 0.00 0.00 +0.156 HD ATOM 31 O LIG 1 3.714 1.196 -0.104 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 5.445 1.086 -2.413 0.00 0.00 +0.147 A ATOM 33 N LIG 1 6.185 1.246 -3.519 0.00 0.00 -0.158 NA ATOM 34 N LIG 1 6.676 0.018 -3.763 0.00 0.00 -0.280 N ATOM 35 H LIG 1 7.260 -0.121 -4.583 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 6.288 -0.908 -2.846 0.00 0.00 +0.041 A ATOM 37 C LIG 1 5.482 -0.247 -1.949 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 C LIG 1 6.629 -2.414 -2.830 0.00 0.00 +0.037 C ATOM 39 C LIG 1 7.913 -2.915 -3.436 0.00 0.00 +0.010 C ATOM 40 C LIG 1 7.760 -2.868 -1.943 0.00 0.00 +0.010 C ENDBRANCH 36 38 ENDBRANCH 29 32 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 9