REMARK Name = BDB010603 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.521 0.735 -0.758 0.00 0.00 -0.308 N ATOM 2 C LIG 1 0.486 1.928 -0.059 0.00 0.00 +0.115 A ATOM 3 C LIG 1 1.813 2.135 0.302 0.00 0.00 +0.184 A ATOM 4 N LIG 1 2.252 3.159 1.049 0.00 0.00 -0.203 NA ATOM 5 C LIG 1 1.277 3.983 1.423 0.00 0.00 +0.202 A ATOM 6 N LIG 1 -0.034 3.905 1.103 0.00 0.00 -0.222 NA ATOM 7 N LIG 1 2.635 1.201 -0.239 0.00 0.00 -0.194 NA ATOM 8 C LIG 1 -0.456 2.879 0.324 0.00 0.00 +0.102 A ATOM 9 C LIG 1 1.852 0.352 -0.858 0.00 0.00 +0.201 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 1.652 5.138 2.271 0.00 0.00 +0.220 A ATOM 11 N LIG 1 0.703 6.013 2.643 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.276 5.991 2.407 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 1.305 6.947 3.390 0.00 0.00 +0.440 A ATOM 14 O LIG 1 0.761 7.910 3.905 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 2.639 6.637 3.480 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 2.826 5.434 2.724 0.00 0.00 -0.051 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.856 2.937 -0.062 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -2.256 3.173 -1.384 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -3.610 3.255 -1.697 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 -4.114 3.516 -3.316 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -4.536 3.119 -0.676 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -4.195 2.917 0.618 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.870 2.847 0.893 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 2.268 -0.690 -1.627 0.00 0.00 -0.289 N ATOM 25 C LIG 1 2.248 -2.094 -1.098 0.00 0.00 +0.135 C ATOM 26 C LIG 1 3.323 -2.975 -1.800 0.00 0.00 +0.187 C ATOM 27 O LIG 1 3.335 -2.805 -3.221 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 3.511 -1.435 -3.614 0.00 0.00 +0.179 C ATOM 29 C LIG 1 3.448 -0.413 -2.466 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 2.414 -2.249 0.405 0.00 0.00 +0.010 A ATOM 31 C LIG 1 1.611 -3.169 1.092 0.00 0.00 +0.128 A ATOM 32 F LIG 1 0.693 -3.881 0.422 0.00 0.00 -0.205 F ATOM 33 C LIG 1 1.741 -3.379 2.462 0.00 0.00 +0.039 A ATOM 34 C LIG 1 2.703 -2.673 3.179 0.00 0.00 +0.003 A ATOM 35 C LIG 1 3.534 -1.772 2.516 0.00 0.00 +0.000 A ATOM 36 C LIG 1 3.399 -1.570 1.139 0.00 0.00 +0.008 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 37 ATOM 37 C LIG 1 -0.583 0.039 -1.399 0.00 0.00 +0.128 C BRANCH 37 42 ATOM 38 C LIG 1 -4.093 -3.799 1.313 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.522 -2.633 0.508 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.695 -3.146 -0.676 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.059 -2.001 -1.462 0.00 0.00 +0.005 C ATOM 42 C LIG 1 -1.210 -1.089 -0.560 0.00 0.00 +0.009 C ATOM 43 C LIG 1 -2.056 -0.572 0.609 0.00 0.00 +0.005 C ATOM 44 C LIG 1 -2.680 -1.718 1.404 0.00 0.00 +0.003 C ENDBRANCH 37 42 ENDBRANCH 1 37 TORSDOF 6