REMARK Name = BDB016117 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.881 1.136 -0.492 0.00 0.00 +0.131 A ATOM 2 C LIG 1 -0.470 2.398 -0.917 0.00 0.00 +0.043 A ATOM 3 C LIG 1 0.896 2.587 -1.012 0.00 0.00 +0.125 A ATOM 4 N LIG 1 1.811 1.643 -0.724 0.00 0.00 -0.235 NA ATOM 5 C LIG 1 1.327 0.457 -0.316 0.00 0.00 +0.162 A ATOM 6 N LIG 1 0.015 0.175 -0.193 0.00 0.00 -0.212 NA ENDROOT BRANCH 2 7 ATOM 7 C LIG 1 -1.376 3.472 -1.255 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -1.451 4.673 -0.581 0.00 0.00 +0.116 A ATOM 9 N LIG 1 -2.422 5.397 -1.210 0.00 0.00 -0.274 N ATOM 10 C LIG 1 -2.885 6.718 -0.861 0.00 0.00 +0.172 C ATOM 11 N LIG 1 -2.966 4.761 -2.264 0.00 0.00 -0.179 NA ATOM 12 C LIG 1 -2.328 3.588 -2.289 0.00 0.00 +0.143 A ENDBRANCH 2 7 BRANCH 5 13 ATOM 13 C LIG 1 2.293 -0.609 0.023 0.00 0.00 +0.020 A ATOM 14 C LIG 1 3.682 -0.423 -0.144 0.00 0.00 +0.020 A ATOM 15 C LIG 1 4.614 -1.426 0.172 0.00 0.00 -0.014 A ATOM 16 C LIG 1 4.146 -2.646 0.672 0.00 0.00 +0.008 A ATOM 17 C LIG 1 2.780 -2.859 0.848 0.00 0.00 +0.001 A ATOM 18 C LIG 1 1.867 -1.852 0.526 0.00 0.00 +0.011 A BRANCH 15 19 ATOM 19 C LIG 1 6.036 -1.182 -0.011 0.00 0.00 +0.020 A ATOM 20 C LIG 1 6.986 -2.149 -0.275 0.00 0.00 +0.116 A ATOM 21 N LIG 1 8.179 -1.496 -0.389 0.00 0.00 -0.274 N ATOM 22 C LIG 1 9.467 -2.083 -0.666 0.00 0.00 +0.172 C ATOM 23 N LIG 1 8.082 -0.166 -0.221 0.00 0.00 -0.179 NA ATOM 24 C LIG 1 6.778 0.023 0.005 0.00 0.00 +0.142 A ENDBRANCH 15 19 ENDBRANCH 5 13 BRANCH 1 25 ATOM 25 N LIG 1 -2.256 0.865 -0.305 0.00 0.00 -0.323 N ATOM 26 H LIG 1 -2.735 1.109 -1.173 0.00 0.00 +0.148 HD BRANCH 25 29 ATOM 27 C LIG 1 -4.782 -1.805 0.673 0.00 0.00 +0.084 C ATOM 28 C LIG 1 -4.110 -0.748 -0.236 0.00 0.00 +0.151 C ATOM 29 C LIG 1 -2.609 -0.513 0.119 0.00 0.00 +0.102 C ATOM 30 C LIG 1 -2.327 -0.716 1.623 0.00 0.00 +0.025 C ATOM 31 C LIG 1 -3.541 -0.452 2.503 0.00 0.00 +0.003 C ATOM 32 C LIG 1 -4.750 -1.317 2.139 0.00 0.00 +0.021 C BRANCH 27 34 ATOM 33 C LIG 1 -4.925 -4.219 1.037 0.00 0.00 +0.101 C ATOM 34 N LIG 1 -4.137 -3.123 0.480 0.00 0.00 -0.314 NA ATOM 35 H LIG 1 -4.042 -3.299 -0.522 0.00 0.00 +0.122 HD ENDBRANCH 27 34 BRANCH 28 36 ATOM 36 O LIG 1 -4.856 0.484 -0.160 0.00 0.00 -0.388 OA ATOM 37 H LIG 1 -4.242 1.150 0.212 0.00 0.00 +0.210 HD ENDBRANCH 28 36 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 7