REMARK Name = BDB022607 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.055 1.818 1.843 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.565 1.074 2.320 0.00 0.00 +0.149 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.815 1.292 0.901 0.00 0.00 +0.221 A ATOM 4 N LIG 1 -0.903 -0.102 0.826 0.00 0.00 -0.183 N ATOM 5 C LIG 1 -1.682 -0.712 -0.109 0.00 0.00 +0.166 A ATOM 6 C LIG 1 -1.444 -2.066 0.037 0.00 0.00 +0.019 A ATOM 7 C LIG 1 -0.505 -2.139 1.104 0.00 0.00 +0.141 A ATOM 8 N LIG 1 -2.441 0.042 -0.943 0.00 0.00 -0.195 NA ATOM 9 C LIG 1 -2.342 1.345 -0.832 0.00 0.00 +0.220 A ATOM 10 N LIG 1 -0.181 -0.941 1.607 0.00 0.00 -0.170 NA ATOM 11 N LIG 1 -1.528 1.999 0.074 0.00 0.00 -0.181 NA BRANCH 6 12 ATOM 12 C LIG 1 -2.016 -3.184 -0.780 0.00 0.00 +0.018 C ATOM 13 C LIG 1 -0.990 -3.718 -1.779 0.00 0.00 +0.012 C ATOM 14 C LIG 1 -2.553 -4.319 0.093 0.00 0.00 +0.012 C ENDBRANCH 6 12 BRANCH 9 15 ATOM 15 N LIG 1 -3.116 2.086 -1.677 0.00 0.00 -0.310 N ATOM 16 H LIG 1 -3.798 1.505 -2.150 0.00 0.00 +0.149 HD BRANCH 15 17 ATOM 17 C LIG 1 -3.515 3.458 -1.403 0.00 0.00 +0.077 C ATOM 18 C LIG 1 -4.570 3.484 -0.289 0.00 0.00 +0.050 C ATOM 19 C LIG 1 -5.452 4.712 -0.436 0.00 0.00 +0.161 C ATOM 20 O LIG 1 -6.174 4.729 -1.667 0.00 0.00 -0.380 OA ATOM 21 C LIG 1 -5.549 4.044 -2.753 0.00 0.00 +0.161 C ATOM 22 C LIG 1 -4.033 4.111 -2.691 0.00 0.00 +0.050 C ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 0.893 2.952 1.501 0.00 0.00 +0.139 C BRANCH 23 26 ATOM 24 C LIG 1 3.796 1.177 -0.253 0.00 0.00 +0.034 A ATOM 25 C LIG 1 2.880 1.571 0.724 0.00 0.00 +0.028 A ATOM 26 C LIG 1 1.919 2.564 0.457 0.00 0.00 -0.029 A ATOM 27 C LIG 1 1.913 3.182 -0.800 0.00 0.00 +0.005 A ATOM 28 C LIG 1 2.862 2.833 -1.759 0.00 0.00 +0.002 A ATOM 29 C LIG 1 3.806 1.843 -1.482 0.00 0.00 +0.023 A BRANCH 24 31 ATOM 30 C LIG 1 4.771 -0.909 0.799 0.00 0.00 +0.238 C ATOM 31 N LIG 1 4.761 0.179 -0.052 0.00 0.00 -0.284 N ATOM 32 H LIG 1 5.572 0.187 -0.660 0.00 0.00 +0.155 HD ATOM 33 O LIG 1 5.860 -1.480 0.965 0.00 0.00 -0.273 OA BRANCH 30 36 ATOM 34 C LIG 1 3.428 -3.778 0.566 0.00 0.00 +0.239 C ATOM 35 N LIG 1 3.301 -2.871 1.577 0.00 0.00 -0.286 N ATOM 36 C LIG 1 3.432 -1.409 1.450 0.00 0.00 +0.164 C ATOM 37 C LIG 1 3.349 -1.391 2.989 0.00 0.00 +0.051 C ATOM 38 C LIG 1 3.666 -2.891 2.979 0.00 0.00 +0.111 C ATOM 39 O LIG 1 3.342 -3.471 -0.620 0.00 0.00 -0.271 OA BRANCH 34 41 ATOM 40 C LIG 1 3.799 -6.157 0.096 0.00 0.00 +0.013 C ATOM 41 C LIG 1 3.640 -5.183 1.002 0.00 0.00 +0.060 C ENDBRANCH 34 41 ENDBRANCH 30 36 ENDBRANCH 24 31 ENDBRANCH 23 26 ENDBRANCH 1 23 TORSDOF 9