REMARK Name = BDB062761 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.038 -1.638 0.850 0.00 0.00 +0.055 A ATOM 2 C LIG 1 0.679 -0.848 -0.246 0.00 0.00 +0.072 A ATOM 3 C LIG 1 -0.629 -0.373 -0.376 0.00 0.00 +0.145 A ATOM 4 C LIG 1 -1.579 -0.698 0.611 0.00 0.00 +0.094 A ATOM 5 C LIG 1 -1.211 -1.478 1.711 0.00 0.00 +0.030 A ATOM 6 C LIG 1 0.096 -1.951 1.827 0.00 0.00 +0.027 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -2.942 -0.237 0.556 0.00 0.00 -0.189 N BRANCH 7 8 ATOM 8 S LIG 1 -3.982 -1.022 -0.520 0.00 0.00 +0.075 S ATOM 9 O LIG 1 -5.269 -0.349 -0.426 0.00 0.00 -0.150 OA ATOM 10 O LIG 1 -3.348 -1.218 -1.806 0.00 0.00 -0.150 OA BRANCH 8 11 ATOM 11 C LIG 1 -4.164 -2.620 0.242 0.00 0.00 +0.109 A ATOM 12 C LIG 1 -3.364 -3.685 -0.184 0.00 0.00 +0.032 A ATOM 13 C LIG 1 -3.513 -4.935 0.420 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -4.462 -5.131 1.430 0.00 0.00 +0.120 A ATOM 15 C LIG 1 -5.276 -4.067 1.828 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -5.131 -2.809 1.233 0.00 0.00 +0.032 A BRANCH 14 17 ATOM 17 O LIG 1 -4.496 -6.402 1.934 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 -5.437 -6.662 2.967 0.00 0.00 +0.277 C ENDBRANCH 14 17 ENDBRANCH 8 11 ENDBRANCH 7 8 BRANCH 7 19 ATOM 19 C LIG 1 -3.173 1.185 0.843 0.00 0.00 +0.251 C BRANCH 19 20 ATOM 20 C LIG 1 -3.459 2.170 -0.266 0.00 0.00 +0.324 C ATOM 21 O LIG 1 -2.663 3.031 -0.622 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -4.715 2.129 -0.771 0.00 0.00 -0.479 OA ATOM 23 H LIG 1 -5.233 1.312 -0.582 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 7 19 ENDBRANCH 4 7 BRANCH 3 24 ATOM 24 O LIG 1 -1.042 0.460 -1.379 0.00 0.00 -0.485 OA BRANCH 24 25 ATOM 25 C LIG 1 -0.365 0.397 -2.637 0.00 0.00 +0.264 C BRANCH 25 26 ATOM 26 C LIG 1 0.643 1.510 -2.785 0.00 0.00 -0.007 A ATOM 27 C LIG 1 0.252 2.843 -2.600 0.00 0.00 +0.052 A ATOM 28 C LIG 1 1.156 3.895 -2.768 0.00 0.00 +0.120 A ATOM 29 C LIG 1 2.479 3.612 -3.098 0.00 0.00 +0.045 A ATOM 30 C LIG 1 2.885 2.288 -3.286 0.00 0.00 +0.004 A ATOM 31 C LIG 1 1.972 1.242 -3.140 0.00 0.00 +0.007 A BRANCH 28 32 ATOM 32 O LIG 1 0.631 5.146 -2.559 0.00 0.00 -0.495 OA ATOM 33 C LIG 1 1.396 6.240 -3.052 0.00 0.00 +0.277 C ENDBRANCH 28 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 BRANCH 1 34 ATOM 34 N LIG 1 2.382 -2.084 1.009 0.00 0.00 -0.192 N BRANCH 34 35 ATOM 35 S LIG 1 3.424 -1.243 2.043 0.00 0.00 +0.075 S ATOM 36 O LIG 1 4.738 -1.837 1.915 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 2.787 -1.140 3.341 0.00 0.00 -0.150 OA BRANCH 35 41 ATOM 38 C LIG 1 3.698 3.076 0.547 0.00 0.00 +0.120 A ATOM 39 C LIG 1 4.729 2.173 0.280 0.00 0.00 +0.047 A ATOM 40 C LIG 1 4.644 0.844 0.706 0.00 0.00 +0.032 A ATOM 41 C LIG 1 3.511 0.414 1.396 0.00 0.00 +0.109 A ATOM 42 C LIG 1 2.484 1.319 1.687 0.00 0.00 +0.032 A ATOM 43 C LIG 1 2.567 2.642 1.242 0.00 0.00 +0.047 A BRANCH 38 45 ATOM 44 C LIG 1 2.945 5.330 0.430 0.00 0.00 +0.277 C ATOM 45 O LIG 1 3.917 4.348 0.090 0.00 0.00 -0.495 OA ENDBRANCH 38 45 ENDBRANCH 35 41 ENDBRANCH 34 35 BRANCH 34 46 ATOM 46 C LIG 1 2.949 -3.044 0.046 0.00 0.00 +0.251 C BRANCH 46 47 ATOM 47 C LIG 1 3.881 -2.476 -0.988 0.00 0.00 +0.324 C ATOM 48 O LIG 1 3.919 -1.328 -1.397 0.00 0.00 -0.249 OA BRANCH 47 49 ATOM 49 O LIG 1 4.674 -3.418 -1.539 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 5.233 -2.930 -2.179 0.00 0.00 +0.295 HD ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 34 46 ENDBRANCH 1 34 TORSDOF 18