REMARK Name = BDB062794 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.639 -1.589 -1.221 0.00 0.00 +0.060 A ATOM 2 C LIG 1 4.096 -0.284 -1.026 0.00 0.00 +0.007 A ATOM 3 C LIG 1 2.774 -0.168 -0.506 0.00 0.00 +0.007 A ATOM 4 C LIG 1 2.239 1.124 -0.288 0.00 0.00 +0.010 A ATOM 5 C LIG 1 2.956 2.285 -0.578 0.00 0.00 +0.001 A ATOM 6 C LIG 1 4.233 2.181 -1.100 0.00 0.00 +0.001 A ATOM 7 C LIG 1 2.022 -1.342 -0.228 0.00 0.00 +0.060 A ATOM 8 C LIG 1 2.583 -2.607 -0.432 0.00 0.00 +0.027 A ATOM 9 C LIG 1 4.790 0.919 -1.320 0.00 0.00 +0.010 A ATOM 10 C LIG 1 3.881 -2.726 -0.912 0.00 0.00 +0.027 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 5.978 -1.861 -1.694 0.00 0.00 -0.194 N BRANCH 11 12 ATOM 12 S LIG 1 7.200 -2.098 -0.523 0.00 0.00 +0.075 S ATOM 13 O LIG 1 6.648 -2.851 0.587 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 8.385 -2.584 -1.200 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 8.229 2.061 1.082 0.00 0.00 +0.120 A ATOM 16 C LIG 1 7.257 1.281 1.716 0.00 0.00 +0.047 A ATOM 17 C LIG 1 6.936 0.013 1.220 0.00 0.00 +0.032 A ATOM 18 C LIG 1 7.576 -0.466 0.075 0.00 0.00 +0.109 A ATOM 19 C LIG 1 8.564 0.297 -0.555 0.00 0.00 +0.032 A ATOM 20 C LIG 1 8.876 1.563 -0.052 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 8.083 3.811 2.688 0.00 0.00 +0.277 C ATOM 22 O LIG 1 8.641 3.303 1.476 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 6.375 -1.372 -3.037 0.00 0.00 +0.227 C BRANCH 23 24 ATOM 24 C LIG 1 7.149 -2.415 -3.821 0.00 0.00 +0.230 C ATOM 25 O LIG 1 8.049 -2.126 -4.603 0.00 0.00 -0.274 OA ATOM 26 N LIG 1 6.746 -3.714 -3.664 0.00 0.00 -0.328 N ATOM 27 H LIG 1 7.370 -4.413 -4.044 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 6.220 -3.963 -2.839 0.00 0.00 +0.145 HD ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 29 ATOM 29 N LIG 1 0.676 -1.223 0.309 0.00 0.00 -0.194 N BRANCH 29 30 ATOM 30 S LIG 1 -0.544 -1.854 -0.701 0.00 0.00 +0.075 S ATOM 31 O LIG 1 -0.749 -3.244 -0.324 0.00 0.00 -0.150 OA ATOM 32 O LIG 1 -0.294 -1.476 -2.075 0.00 0.00 -0.150 OA BRANCH 30 33 ATOM 33 C LIG 1 -2.009 -0.976 -0.195 0.00 0.00 +0.109 A ATOM 34 C LIG 1 -1.966 0.406 0.008 0.00 0.00 +0.030 A ATOM 35 C LIG 1 -3.102 1.070 0.485 0.00 0.00 +0.025 A ATOM 36 C LIG 1 -4.284 0.365 0.727 0.00 0.00 +0.033 A ATOM 37 C LIG 1 -4.325 -1.015 0.475 0.00 0.00 +0.025 A ATOM 38 C LIG 1 -3.189 -1.692 0.029 0.00 0.00 +0.030 A BRANCH 36 39 ATOM 39 N LIG 1 -5.462 0.952 1.215 0.00 0.00 -0.285 N ATOM 40 H LIG 1 -6.304 0.379 1.186 0.00 0.00 +0.155 HD ATOM 41 C LIG 1 -5.664 2.253 1.647 0.00 0.00 +0.218 C ATOM 42 O LIG 1 -4.830 3.155 1.687 0.00 0.00 -0.275 OA BRANCH 41 43 ATOM 43 C LIG 1 -7.086 2.479 2.133 0.00 0.00 +0.111 C BRANCH 43 44 ATOM 44 C LIG 1 -8.089 2.406 0.978 0.00 0.00 +0.093 C BRANCH 44 45 ATOM 45 N LIG 1 -8.272 1.027 0.465 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 -8.703 1.042 -0.953 0.00 0.00 +0.084 C ATOM 47 C LIG 1 -10.142 1.529 -1.157 0.00 0.00 +0.015 C ATOM 48 C LIG 1 -11.120 0.699 -0.330 0.00 0.00 +0.002 C ATOM 49 C LIG 1 -10.685 0.629 1.137 0.00 0.00 +0.015 C ATOM 50 C LIG 1 -9.211 0.219 1.268 0.00 0.00 +0.084 C ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 36 39 ENDBRANCH 30 33 ENDBRANCH 29 30 BRANCH 29 51 ATOM 51 C LIG 1 0.544 -1.442 1.774 0.00 0.00 +0.227 C BRANCH 51 52 ATOM 52 C LIG 1 0.798 -2.855 2.279 0.00 0.00 +0.230 C ATOM 53 O LIG 1 1.913 -3.284 2.572 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 -0.302 -3.669 2.398 0.00 0.00 -0.328 N ATOM 55 H LIG 1 -0.057 -4.631 2.611 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 -1.005 -3.606 1.658 0.00 0.00 +0.145 HD ENDBRANCH 51 52 ENDBRANCH 29 51 ENDBRANCH 7 29 TORSDOF 15