REMARK Name = BDB060198 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.852 -1.952 -1.136 0.00 0.00 +0.057 A ATOM 2 C LIG 1 1.239 -0.875 -0.504 0.00 0.00 -0.002 A ATOM 3 C LIG 1 1.792 0.480 -0.209 0.00 0.00 +0.058 C ATOM 4 C LIG 1 0.510 1.237 0.149 0.00 0.00 +0.111 C ATOM 5 N LIG 1 -0.483 0.241 0.607 0.00 0.00 -0.314 N ATOM 6 C LIG 1 -0.073 -0.952 -0.008 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -0.765 -2.147 -0.119 0.00 0.00 +0.023 A ATOM 8 C LIG 1 -0.162 -3.244 -0.744 0.00 0.00 +0.004 A ATOM 9 C LIG 1 1.135 -3.146 -1.252 0.00 0.00 +0.025 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.894 0.698 0.662 0.00 0.00 +0.192 C BRANCH 10 11 ATOM 11 C LIG 1 -2.757 -0.138 1.603 0.00 0.00 -0.015 A ATOM 12 C LIG 1 -3.847 -0.914 1.156 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -4.603 -1.669 2.057 0.00 0.00 +0.120 A ATOM 14 C LIG 1 -4.305 -1.617 3.418 0.00 0.00 +0.045 A ATOM 15 C LIG 1 -3.231 -0.858 3.880 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.456 -0.133 2.977 0.00 0.00 +0.006 A BRANCH 13 17 ATOM 17 O LIG 1 -5.654 -2.481 1.728 0.00 0.00 -0.495 OA ATOM 18 C LIG 1 -5.738 -2.890 0.369 0.00 0.00 +0.277 C ENDBRANCH 13 17 ENDBRANCH 10 11 BRANCH 10 19 ATOM 19 C LIG 1 -2.533 1.011 -0.720 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -3.626 1.904 -0.652 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -4.044 2.142 0.244 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -2.130 0.559 -1.782 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -4.432 2.458 -1.996 0.00 0.00 +0.078 S ATOM 24 O LIG 1 -5.162 1.367 -2.604 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -3.505 3.286 -2.740 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -5.641 3.550 -1.286 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -6.498 3.101 -0.280 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -7.431 3.977 0.282 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -7.540 5.294 -0.186 0.00 0.00 -0.047 A ATOM 30 C LIG 1 -8.536 6.232 0.433 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -6.674 5.736 -1.194 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -5.726 4.870 -1.745 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 -6.363 1.837 0.232 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -7.512 1.036 -0.072 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 5 10 BRANCH 1 35 ATOM 35 N LIG 1 3.216 -1.857 -1.590 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 4.436 -2.186 -0.424 0.00 0.00 +0.075 S ATOM 37 O LIG 1 5.710 -2.069 -1.102 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 4.182 -1.396 0.762 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 4.207 -3.894 0.007 0.00 0.00 +0.109 A ATOM 40 C LIG 1 3.365 -4.229 1.076 0.00 0.00 +0.032 A ATOM 41 C LIG 1 3.210 -5.567 1.450 0.00 0.00 +0.047 A ATOM 42 C LIG 1 3.910 -6.567 0.774 0.00 0.00 +0.120 A ATOM 43 C LIG 1 4.769 -6.219 -0.275 0.00 0.00 +0.047 A ATOM 44 C LIG 1 4.932 -4.886 -0.657 0.00 0.00 +0.032 A BRANCH 42 45 ATOM 45 O LIG 1 3.850 -7.907 1.038 0.00 0.00 -0.495 OA ATOM 46 C LIG 1 3.092 -8.308 2.174 0.00 0.00 +0.277 C ENDBRANCH 42 45 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 3.499 -2.367 -2.973 0.00 0.00 +0.228 C BRANCH 47 50 ATOM 48 N LIG 1 4.428 -0.119 -3.247 0.00 0.00 -0.184 N ATOM 49 H LIG 1 3.873 0.048 -2.411 0.00 0.00 +0.177 HD ATOM 50 C LIG 1 4.458 -1.442 -3.715 0.00 0.00 +0.251 C ATOM 51 O LIG 1 5.121 -1.815 -4.672 0.00 0.00 -0.272 OA BRANCH 48 52 ATOM 52 S LIG 1 5.561 1.042 -3.595 0.00 0.00 +0.074 S ATOM 53 O LIG 1 5.039 1.869 -4.661 0.00 0.00 -0.150 OA ATOM 54 O LIG 1 6.888 0.471 -3.625 0.00 0.00 -0.150 OA BRANCH 52 58 ATOM 55 C LIG 1 5.102 3.327 0.336 0.00 0.00 +0.121 A ATOM 56 C LIG 1 5.899 2.181 0.275 0.00 0.00 +0.047 A ATOM 57 C LIG 1 6.072 1.510 -0.937 0.00 0.00 +0.032 A ATOM 58 C LIG 1 5.436 1.988 -2.087 0.00 0.00 +0.109 A ATOM 59 C LIG 1 4.656 3.144 -2.045 0.00 0.00 +0.032 A ATOM 60 C LIG 1 4.490 3.806 -0.829 0.00 0.00 +0.047 A BRANCH 55 61 ATOM 61 O LIG 1 4.828 4.052 1.462 0.00 0.00 -0.492 OA BRANCH 61 63 ATOM 62 C LIG 1 5.149 4.675 3.742 0.00 0.00 +0.048 C ATOM 63 C LIG 1 5.518 3.679 2.659 0.00 0.00 +0.225 C ENDBRANCH 61 63 ENDBRANCH 55 61 ENDBRANCH 52 58 ENDBRANCH 48 52 ENDBRANCH 47 50 ENDBRANCH 35 47 ENDBRANCH 1 35 TORSDOF 17