REMARK Name = BDB013550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.768 -2.891 -0.490 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.825 -3.658 0.687 0.00 0.00 -0.046 A ATOM 3 C LIG 1 -2.084 -4.340 1.144 0.00 0.00 +0.044 C ATOM 4 C LIG 1 0.338 -3.794 1.460 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.539 -3.184 1.083 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.618 -2.428 -0.090 0.00 0.00 -0.043 A ATOM 7 C LIG 1 0.453 -2.293 -0.861 0.00 0.00 +0.009 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 -1.966 -2.645 -1.386 0.00 0.00 +0.145 C BRANCH 8 19 ATOM 9 C LIG 1 -3.857 0.512 -0.245 0.00 0.00 +0.189 C ATOM 10 O LIG 1 -2.756 1.425 -0.239 0.00 0.00 -0.486 OA ATOM 11 C LIG 1 -2.406 1.907 -1.468 0.00 0.00 +0.147 A ATOM 12 C LIG 1 -2.370 1.220 -2.682 0.00 0.00 +0.147 A ATOM 13 C LIG 1 -1.986 1.897 -3.855 0.00 0.00 +0.032 A ATOM 14 C LIG 1 -1.637 3.247 -3.817 0.00 0.00 +0.002 A ATOM 15 C LIG 1 -1.650 3.927 -2.605 0.00 0.00 +0.004 A ATOM 16 S LIG 1 -2.674 -0.519 -2.861 0.00 0.00 +0.065 S ATOM 17 O LIG 1 -1.659 -1.008 -3.775 0.00 0.00 -0.153 OA ATOM 18 O LIG 1 -4.081 -0.697 -3.148 0.00 0.00 -0.153 OA ATOM 19 N LIG 1 -2.363 -1.211 -1.355 0.00 0.00 -0.169 NA ATOM 20 C LIG 1 -2.025 3.257 -1.440 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -3.314 -0.922 -0.241 0.00 0.00 +0.154 C BRANCH 9 23 ATOM 22 C LIG 1 -4.001 0.771 2.326 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -4.732 0.803 0.989 0.00 0.00 +0.042 C ENDBRANCH 9 23 ENDBRANCH 8 19 ENDBRANCH 1 8 BRANCH 6 24 ATOM 24 C LIG 1 2.886 -1.714 -0.552 0.00 0.00 +0.033 C BRANCH 24 25 ATOM 25 C LIG 1 4.228 -2.347 -0.088 0.00 0.00 +0.102 C ATOM 26 C LIG 1 5.466 -1.622 -0.624 0.00 0.00 +0.020 C BRANCH 25 27 ATOM 27 C LIG 1 4.336 -3.819 -0.459 0.00 0.00 +0.308 C ATOM 28 O LIG 1 4.484 -4.704 0.373 0.00 0.00 -0.251 OA BRANCH 27 29 ATOM 29 O LIG 1 4.298 -4.086 -1.781 0.00 0.00 -0.480 OA ATOM 30 H LIG 1 4.184 -3.310 -2.359 0.00 0.00 +0.295 HD ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 24 25 BRANCH 24 31 ATOM 31 C LIG 1 2.775 -0.197 -0.240 0.00 0.00 +0.015 C BRANCH 31 32 ATOM 32 C LIG 1 2.792 0.161 1.250 0.00 0.00 +0.059 C BRANCH 32 33 ATOM 33 C LIG 1 2.680 1.626 1.459 0.00 0.00 +0.083 A ATOM 34 N LIG 1 3.745 2.454 1.212 0.00 0.00 -0.135 NA ATOM 35 N LIG 1 3.374 3.699 1.481 0.00 0.00 -0.065 NA ATOM 36 N LIG 1 2.095 3.654 1.892 0.00 0.00 -0.252 N ATOM 37 C LIG 1 1.612 2.381 1.892 0.00 0.00 +0.133 A BRANCH 36 38 ATOM 38 C LIG 1 1.412 4.866 2.284 0.00 0.00 +0.142 C ATOM 39 C LIG 1 0.777 5.578 1.107 0.00 0.00 +0.029 C ENDBRANCH 36 38 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 24 31 ENDBRANCH 6 24 TORSDOF 11