REMARK Name = BDB062763 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.262 -1.056 -0.318 0.00 0.00 +0.055 A ATOM 2 C LIG 1 1.180 -1.929 -0.479 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.132 -1.464 -0.355 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -0.349 -0.095 -0.100 0.00 0.00 +0.094 A ATOM 5 C LIG 1 0.740 0.777 0.024 0.00 0.00 +0.030 A ATOM 6 C LIG 1 2.043 0.302 -0.088 0.00 0.00 +0.027 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -1.246 -2.249 -0.465 0.00 0.00 -0.485 OA BRANCH 7 8 ATOM 8 C LIG 1 -1.071 -3.659 -0.605 0.00 0.00 +0.264 C BRANCH 8 9 ATOM 9 C LIG 1 -2.435 -4.300 -0.684 0.00 0.00 -0.010 A ATOM 10 C LIG 1 -2.795 -5.088 -1.786 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -4.056 -5.686 -1.848 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -4.967 -5.503 -0.810 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -4.619 -4.726 0.293 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -3.359 -4.131 0.358 0.00 0.00 +0.007 A ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 15 ATOM 15 N LIG 1 3.583 -1.612 -0.384 0.00 0.00 -0.195 N BRANCH 15 16 ATOM 16 S LIG 1 4.306 -1.651 -1.933 0.00 0.00 +0.075 S ATOM 17 O LIG 1 5.550 -2.387 -1.841 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 3.300 -2.018 -2.909 0.00 0.00 -0.150 OA BRANCH 16 22 ATOM 19 C LIG 1 5.426 2.723 -2.692 0.00 0.00 +0.120 A ATOM 20 C LIG 1 4.209 2.212 -3.158 0.00 0.00 +0.047 A ATOM 21 C LIG 1 3.863 0.878 -2.938 0.00 0.00 +0.032 A ATOM 22 C LIG 1 4.736 0.055 -2.225 0.00 0.00 +0.109 A ATOM 23 C LIG 1 5.969 0.543 -1.782 0.00 0.00 +0.032 A ATOM 24 C LIG 1 6.308 1.881 -2.011 0.00 0.00 +0.047 A BRANCH 19 26 ATOM 25 C LIG 1 6.867 4.611 -2.551 0.00 0.00 +0.277 C ATOM 26 O LIG 1 5.631 4.045 -2.971 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 16 22 ENDBRANCH 15 16 BRANCH 15 27 ATOM 27 C LIG 1 4.494 -1.392 0.766 0.00 0.00 +0.209 C BRANCH 27 28 ATOM 28 C LIG 1 4.066 -2.201 1.937 0.00 0.00 +0.168 A ATOM 29 N LIG 1 2.953 -1.946 2.690 0.00 0.00 -0.241 N ATOM 30 H LIG 1 2.236 -1.235 2.593 0.00 0.00 +0.192 HD ATOM 31 N LIG 1 2.868 -2.829 3.692 0.00 0.00 -0.047 NA ATOM 32 N LIG 1 3.920 -3.621 3.546 0.00 0.00 -0.023 NA ATOM 33 N LIG 1 4.676 -3.242 2.466 0.00 0.00 -0.112 NA ENDBRANCH 27 28 ENDBRANCH 15 27 ENDBRANCH 1 15 BRANCH 4 34 ATOM 34 N LIG 1 -1.646 0.458 0.224 0.00 0.00 -0.189 N BRANCH 34 35 ATOM 35 S LIG 1 -2.041 0.238 1.884 0.00 0.00 +0.075 S ATOM 36 O LIG 1 -0.871 0.556 2.684 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 -2.712 -1.034 2.046 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 -3.230 1.522 2.193 0.00 0.00 +0.109 A ATOM 39 C LIG 1 -2.783 2.832 2.391 0.00 0.00 +0.032 A ATOM 40 C LIG 1 -3.706 3.849 2.651 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -5.070 3.557 2.723 0.00 0.00 +0.120 A ATOM 42 C LIG 1 -5.502 2.239 2.536 0.00 0.00 +0.047 A ATOM 43 C LIG 1 -4.588 1.215 2.282 0.00 0.00 +0.032 A BRANCH 41 44 ATOM 44 O LIG 1 -6.072 4.457 2.963 0.00 0.00 -0.495 OA ATOM 45 C LIG 1 -5.684 5.796 3.241 0.00 0.00 +0.277 C ENDBRANCH 41 44 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 -2.745 0.153 -0.743 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 -3.675 1.319 -0.972 0.00 0.00 +0.324 C ATOM 48 O LIG 1 -4.865 1.240 -1.236 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 -3.080 2.529 -0.920 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 -3.819 3.157 -1.066 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 4 34 TORSDOF 16