REMARK Name = BDB010422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.269 -0.216 0.846 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.986 -0.749 0.945 0.00 0.00 +0.129 A ATOM 3 C LIG 1 0.585 -1.350 2.128 0.00 0.00 +0.185 A ATOM 4 N LIG 1 -0.685 -1.827 2.052 0.00 0.00 -0.194 NA ATOM 5 C LIG 1 -1.075 -1.585 0.825 0.00 0.00 +0.201 A ATOM 6 N LIG 1 1.356 -1.472 3.221 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 2.578 -0.958 3.032 0.00 0.00 +0.203 A ATOM 8 N LIG 1 -0.106 -0.897 0.116 0.00 0.00 -0.307 N ATOM 9 N LIG 1 3.059 -0.355 1.930 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 3.501 -1.093 4.181 0.00 0.00 +0.220 A ATOM 11 N LIG 1 3.066 -1.690 5.304 0.00 0.00 -0.269 N ATOM 12 H LIG 1 2.152 -2.079 5.469 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 4.091 -1.693 6.166 0.00 0.00 +0.440 A ATOM 14 O LIG 1 4.081 -2.165 7.291 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 5.165 -1.079 5.567 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.733 -0.699 4.253 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 N LIG 1 -2.260 -1.955 0.258 0.00 0.00 -0.296 N ATOM 18 C LIG 1 -3.447 -1.911 1.177 0.00 0.00 +0.097 C ATOM 19 C LIG 1 -4.182 -3.250 0.940 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -3.679 -3.727 -0.406 0.00 0.00 +0.021 C ATOM 21 C LIG 1 -2.225 -3.294 -0.373 0.00 0.00 +0.108 C BRANCH 18 22 ATOM 22 C LIG 1 -4.309 -0.703 0.811 0.00 0.00 +0.188 C BRANCH 22 23 ATOM 23 S LIG 1 -5.449 -0.285 2.125 0.00 0.00 -0.032 S ATOM 24 O LIG 1 -4.901 0.847 2.857 0.00 0.00 -0.175 OA ATOM 25 O LIG 1 -5.852 -1.498 2.817 0.00 0.00 -0.175 OA ATOM 26 C LIG 1 -6.879 0.304 1.240 0.00 0.00 +0.194 C ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 5 17 BRANCH 1 27 ATOM 27 N LIG 1 2.747 0.418 -0.301 0.00 0.00 -0.324 N ATOM 28 H LIG 1 2.083 1.126 -0.595 0.00 0.00 +0.148 HD BRANCH 27 30 ATOM 29 C LIG 1 4.254 2.037 -1.309 0.00 0.00 +0.028 C ATOM 30 C LIG 1 4.131 0.923 -0.262 0.00 0.00 +0.072 C BRANCH 30 31 ATOM 31 C LIG 1 5.131 -0.228 -0.501 0.00 0.00 +0.009 C ATOM 32 C LIG 1 5.203 -0.911 -1.893 0.00 0.00 +0.005 C ATOM 33 C LIG 1 6.511 -0.148 -2.163 0.00 0.00 +0.001 C ATOM 34 C LIG 1 6.641 0.100 -0.649 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 BRANCH 8 35 ATOM 35 C LIG 1 -0.227 -0.476 -1.270 0.00 0.00 +0.128 C BRANCH 35 36 ATOM 36 C LIG 1 -1.172 0.721 -1.495 0.00 0.00 +0.009 C ATOM 37 C LIG 1 -1.348 0.971 -3.001 0.00 0.00 +0.005 C ATOM 38 C LIG 1 -2.260 2.167 -3.281 0.00 0.00 +0.003 C ATOM 39 C LIG 1 -1.774 3.434 -2.567 0.00 0.00 -0.014 C ATOM 40 C LIG 1 -2.729 4.599 -2.819 0.00 0.00 +0.007 C ATOM 41 C LIG 1 -1.609 3.182 -1.065 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -0.680 1.997 -0.795 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 9