REMARK Name = BDB011365 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.351 -0.787 0.536 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.388 0.158 0.146 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.825 -0.318 0.552 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.249 0.114 0.527 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.861 -1.007 1.299 0.00 0.00 -0.250 N ATOM 6 C LIG 1 -1.912 -1.958 1.742 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.053 -2.912 2.487 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.653 -1.491 1.229 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.700 -1.816 1.215 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.218 -1.101 1.569 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.896 -2.463 1.547 0.00 0.00 +0.270 A ATOM 12 O LIG 1 -4.363 -3.476 1.105 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.211 -2.490 1.958 0.00 0.00 -0.326 N ATOM 14 H LIG 1 -6.646 -3.406 1.950 0.00 0.00 +0.168 HD ATOM 15 C LIG 1 -6.955 -1.369 2.224 0.00 0.00 +0.106 A ATOM 16 C LIG 1 -6.400 -0.155 2.128 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.313 1.271 2.426 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.999 -0.026 1.796 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 3.645 0.180 0.932 0.00 0.00 +0.228 A ATOM 20 C LIG 1 2.785 -0.680 0.275 0.00 0.00 +0.078 A ATOM 21 C LIG 1 3.405 -1.480 -0.655 0.00 0.00 +0.129 A ATOM 22 N LIG 1 4.723 -1.428 -0.939 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 5.480 -0.549 -0.260 0.00 0.00 +0.220 A ATOM 24 N LIG 1 4.966 0.269 0.673 0.00 0.00 -0.179 NA BRANCH 23 25 ATOM 25 N LIG 1 6.850 -0.499 -0.517 0.00 0.00 -0.306 N ATOM 26 C LIG 1 7.250 -1.079 -1.789 0.00 0.00 +0.132 C ATOM 27 C LIG 1 7.498 0.741 -0.125 0.00 0.00 +0.132 C ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 4.077 1.729 2.641 0.00 0.00 +0.279 C ATOM 29 O LIG 1 3.097 1.025 1.885 0.00 0.00 -0.479 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -2.853 0.225 -0.863 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -2.827 -0.856 -1.764 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -3.407 -0.748 -3.030 0.00 0.00 +0.019 A ATOM 33 C LIG 1 -4.029 0.442 -3.417 0.00 0.00 +0.052 A ATOM 34 C LIG 1 -4.070 1.521 -2.529 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -3.490 1.412 -1.261 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 -4.624 0.556 -4.716 0.00 0.00 +0.099 C ATOM 37 N LIG 1 -5.105 0.659 -5.767 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 0.678 1.408 -0.560 0.00 0.00 +0.081 C ATOM 39 C LIG 1 0.406 1.300 -2.058 0.00 0.00 +0.030 C ATOM 40 C LIG 1 0.007 2.631 0.064 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7