REMARK Name = BDB022704 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.002 0.851 1.606 0.00 0.00 -0.309 N ATOM 2 H LIG 1 -0.487 0.116 2.089 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -2.143 0.442 0.953 0.00 0.00 +0.223 A ATOM 4 N LIG 1 -2.614 -0.856 1.202 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -3.737 -1.331 0.584 0.00 0.00 +0.168 A ATOM 6 C LIG 1 -3.893 -2.626 1.037 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -2.790 -2.818 1.915 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -4.422 -0.535 -0.278 0.00 0.00 -0.175 NA ATOM 9 C LIG 1 -3.933 0.654 -0.468 0.00 0.00 +0.323 A ATOM 10 N LIG 1 -1.999 -1.742 2.015 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -2.804 1.185 0.114 0.00 0.00 -0.161 NA BRANCH 6 12 ATOM 12 C LIG 1 -4.974 -3.597 0.669 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -4.420 -4.771 -0.143 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -5.729 -4.104 1.899 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 O LIG 1 -4.501 1.558 -1.301 0.00 0.00 -0.459 OA BRANCH 15 16 ATOM 16 C LIG 1 -5.740 1.204 -1.952 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -6.911 1.344 -0.970 0.00 0.00 +0.060 C ATOM 18 C LIG 1 -8.123 2.039 -1.587 0.00 0.00 +0.084 C ATOM 19 N LIG 1 -8.350 1.570 -2.946 0.00 0.00 -0.316 NA ATOM 20 H LIG 1 -9.216 1.961 -3.316 0.00 0.00 +0.122 HD ATOM 21 C LIG 1 -7.244 1.896 -3.847 0.00 0.00 +0.084 C ATOM 22 C LIG 1 -5.909 2.138 -3.146 0.00 0.00 +0.060 C ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.258 2.015 1.194 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.405 1.750 2.267 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.224 1.647 1.517 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.003 2.133 2.013 0.00 0.00 -0.029 A ATOM 27 C LIG 1 0.969 2.704 3.290 0.00 0.00 +0.005 A ATOM 28 C LIG 1 2.138 2.805 4.043 0.00 0.00 +0.002 A ATOM 29 C LIG 1 3.350 2.333 3.532 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 5.866 1.281 2.188 0.00 0.00 +0.220 C ATOM 31 N LIG 1 4.581 1.242 1.679 0.00 0.00 -0.285 N ATOM 32 H LIG 1 4.460 0.831 0.763 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 6.210 1.798 3.247 0.00 0.00 -0.275 OA BRANCH 30 38 ATOM 34 C LIG 1 7.168 -1.541 -2.470 0.00 0.00 +0.239 C ATOM 35 N LIG 1 7.081 -0.791 -1.303 0.00 0.00 -0.298 N ATOM 36 C LIG 1 7.787 0.469 -1.063 0.00 0.00 +0.109 C ATOM 37 C LIG 1 7.081 1.342 -0.033 0.00 0.00 +0.032 C ATOM 38 C LIG 1 6.915 0.606 1.301 0.00 0.00 +0.078 C ATOM 39 C LIG 1 6.639 -0.896 1.133 0.00 0.00 +0.032 C ATOM 40 C LIG 1 6.162 -1.260 -0.269 0.00 0.00 +0.109 C ATOM 41 O LIG 1 6.425 -2.492 -2.703 0.00 0.00 -0.271 OA BRANCH 34 43 ATOM 42 C LIG 1 8.210 -1.658 -4.690 0.00 0.00 +0.013 C ATOM 43 C LIG 1 8.221 -1.151 -3.450 0.00 0.00 +0.060 C ENDBRANCH 34 43 ENDBRANCH 30 38 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9