REMARK Name = BDB052323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.224 2.325 -1.451 0.00 0.00 -0.002 A ATOM 2 C LIG 1 -0.104 1.862 -1.400 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.621 1.320 -2.568 0.00 0.00 +0.139 A ATOM 4 N LIG 1 -1.906 0.927 -2.322 0.00 0.00 -0.339 N ATOM 5 H LIG 1 -2.489 0.479 -3.012 0.00 0.00 +0.167 HD ATOM 6 C LIG 1 -2.254 1.188 -1.013 0.00 0.00 +0.049 A ATOM 7 N LIG 1 -0.001 1.178 -3.754 0.00 0.00 -0.237 NA ATOM 8 C LIG 1 1.273 1.635 -3.743 0.00 0.00 +0.114 A ATOM 9 C LIG 1 -1.137 1.764 -0.424 0.00 0.00 +0.038 A ATOM 10 C LIG 1 1.921 2.200 -2.655 0.00 0.00 +0.029 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -3.563 0.851 -0.451 0.00 0.00 -0.002 A ATOM 12 C LIG 1 -4.727 0.929 -1.226 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -5.973 0.599 -0.680 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -6.084 0.176 0.651 0.00 0.00 -0.033 A ATOM 15 C LIG 1 -4.920 0.117 1.430 0.00 0.00 +0.005 A ATOM 16 C LIG 1 -3.676 0.448 0.884 0.00 0.00 +0.010 A BRANCH 14 17 ATOM 17 C LIG 1 -7.430 -0.187 1.245 0.00 0.00 +0.119 C BRANCH 17 18 ATOM 18 N LIG 1 -7.856 -1.583 1.120 0.00 0.00 -0.294 NA ATOM 19 C LIG 1 -8.111 -2.052 -0.250 0.00 0.00 +0.113 C ATOM 20 C LIG 1 -7.097 -3.104 -0.726 0.00 0.00 +0.175 C ATOM 21 O LIG 1 -7.061 -4.269 0.112 0.00 0.00 -0.377 OA ATOM 22 C LIG 1 -7.380 -3.988 1.483 0.00 0.00 +0.175 C ATOM 23 C LIG 1 -7.052 -2.543 1.891 0.00 0.00 +0.113 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 25 ATOM 24 C LIG 1 3.013 2.513 0.457 0.00 0.00 +0.100 A ATOM 25 C LIG 1 1.843 2.891 -0.275 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.394 4.045 0.331 0.00 0.00 +0.117 A ATOM 27 N LIG 1 2.262 4.294 1.349 0.00 0.00 -0.271 N ATOM 28 N LIG 1 3.257 3.397 1.442 0.00 0.00 -0.171 NA BRANCH 24 32 ATOM 29 C LIG 1 5.631 -0.834 -0.154 0.00 0.00 +0.035 A ATOM 30 C LIG 1 6.138 0.408 0.226 0.00 0.00 +0.024 A ATOM 31 C LIG 1 5.278 1.495 0.430 0.00 0.00 +0.012 A ATOM 32 C LIG 1 3.896 1.363 0.252 0.00 0.00 +0.003 A ATOM 33 C LIG 1 3.387 0.113 -0.116 0.00 0.00 +0.012 A ATOM 34 C LIG 1 4.247 -0.973 -0.320 0.00 0.00 +0.024 A BRANCH 29 38 ATOM 35 N LIG 1 8.292 -3.328 -0.559 0.00 0.00 -0.299 N ATOM 36 H LIG 1 9.304 -3.332 -0.516 0.00 0.00 +0.150 HD ATOM 37 C LIG 1 7.784 -2.090 -0.286 0.00 0.00 +0.304 C ATOM 38 N LIG 1 6.424 -1.977 -0.381 0.00 0.00 -0.269 N ATOM 39 H LIG 1 5.926 -2.813 -0.636 0.00 0.00 +0.156 HD ATOM 40 O LIG 1 8.578 -1.204 0.012 0.00 0.00 -0.253 OA BRANCH 35 42 ATOM 41 C LIG 1 8.564 -5.691 -1.156 0.00 0.00 +0.024 C ATOM 42 C LIG 1 7.609 -4.522 -1.015 0.00 0.00 +0.102 C ENDBRANCH 35 42 ENDBRANCH 29 38 ENDBRANCH 24 32 BRANCH 27 43 ATOM 43 C LIG 1 2.213 5.407 2.276 0.00 0.00 +0.140 C ATOM 44 C LIG 1 1.521 5.038 3.576 0.00 0.00 +0.029 C ENDBRANCH 27 43 ENDBRANCH 1 25 TORSDOF 8