REMARK Name = BDB023711 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.244 -1.973 -2.950 0.00 0.00 +0.109 C ATOM 2 N LIG 1 -0.930 -2.187 -2.261 0.00 0.00 -0.316 N ATOM 3 H LIG 1 -0.817 -2.207 -1.243 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 -1.928 -1.246 -2.790 0.00 0.00 +0.134 C ATOM 5 C LIG 1 -3.055 -2.060 -3.432 0.00 0.00 +0.047 C ATOM 6 C LIG 1 -1.100 -0.596 -3.938 0.00 0.00 +0.265 C ATOM 7 O LIG 1 -1.513 0.235 -4.733 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 0.196 -1.101 -3.924 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 1.937 -1.358 -0.444 0.00 0.00 +0.227 C ATOM 10 N LIG 1 2.306 -1.682 -1.738 0.00 0.00 -0.289 N ATOM 11 C LIG 1 1.542 -2.652 -2.514 0.00 0.00 +0.139 C ATOM 12 C LIG 1 2.448 -3.041 -3.680 0.00 0.00 +0.062 C ATOM 13 C LIG 1 3.359 -1.831 -3.874 0.00 0.00 +0.134 C ATOM 14 C LIG 1 3.479 -1.218 -2.477 0.00 0.00 +0.139 C ATOM 15 O LIG 1 0.901 -1.829 0.039 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 2.807 -0.904 -4.802 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 1.855 -0.775 -4.599 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 2.876 -0.440 0.355 0.00 0.00 +0.146 C BRANCH 18 23 ATOM 19 C LIG 1 0.025 1.989 3.867 0.00 0.00 +0.069 C ATOM 20 C LIG 1 0.910 1.570 2.757 0.00 0.00 +0.081 A ATOM 21 N LIG 1 1.594 2.487 2.062 0.00 0.00 -0.083 NA ATOM 22 O LIG 1 2.340 1.782 1.140 0.00 0.00 -0.359 OA ATOM 23 C LIG 1 2.099 0.447 1.275 0.00 0.00 +0.150 A ATOM 24 C LIG 1 1.177 0.267 2.282 0.00 0.00 +0.071 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 3.998 -1.256 1.048 0.00 0.00 +0.002 C ATOM 26 C LIG 1 5.123 -0.345 1.551 0.00 0.00 +0.008 C ATOM 27 C LIG 1 3.518 -2.167 2.184 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 -2.335 -0.251 -1.706 0.00 0.00 -0.016 A ATOM 29 C LIG 1 -1.375 0.603 -1.127 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -1.712 1.486 -0.098 0.00 0.00 +0.010 A ATOM 31 C LIG 1 -3.021 1.538 0.386 0.00 0.00 -0.001 A ATOM 32 C LIG 1 -3.992 0.718 -0.195 0.00 0.00 +0.010 A ATOM 33 C LIG 1 -3.652 -0.169 -1.222 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 -3.371 2.444 1.493 0.00 0.00 +0.052 A ATOM 35 N LIG 1 -3.551 1.961 2.791 0.00 0.00 -0.311 N ATOM 36 C LIG 1 -3.389 0.542 3.084 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -3.896 2.807 3.847 0.00 0.00 +0.251 A ATOM 38 O LIG 1 -4.071 2.447 5.009 0.00 0.00 -0.268 OA ATOM 39 C LIG 1 -4.048 4.249 3.519 0.00 0.00 +0.070 A ATOM 40 C LIG 1 -3.858 4.681 2.269 0.00 0.00 +0.007 A ATOM 41 C LIG 1 -3.514 3.753 1.224 0.00 0.00 +0.026 A ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7