REMARK Name = BDB004418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.127 0.577 -0.922 0.00 0.00 +0.232 C ATOM 2 N LIG 1 0.761 1.158 -1.797 0.00 0.00 -0.303 N ATOM 3 H LIG 1 0.759 2.182 -1.843 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.013 -0.566 -0.490 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 -1.282 1.491 -0.467 0.00 0.00 +0.162 C BRANCH 5 6 ATOM 6 N LIG 1 -0.824 2.231 0.738 0.00 0.00 -0.182 NA ATOM 7 H LIG 1 -0.402 1.639 1.461 0.00 0.00 +0.148 HD BRANCH 6 8 ATOM 8 S LIG 1 0.074 3.640 0.518 0.00 0.00 +0.034 S ATOM 9 O LIG 1 1.068 3.590 1.568 0.00 0.00 -0.158 OA ATOM 10 O LIG 1 0.429 3.699 -0.885 0.00 0.00 -0.158 OA BRANCH 8 11 ATOM 11 C LIG 1 -1.162 4.889 0.904 0.00 0.00 +0.220 C BRANCH 11 12 ATOM 12 C LIG 1 -0.567 6.258 0.709 0.00 0.00 -0.025 A ATOM 13 C LIG 1 -0.812 6.977 -0.471 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -0.262 8.248 -0.652 0.00 0.00 +0.000 A ATOM 15 C LIG 1 0.533 8.813 0.344 0.00 0.00 +0.000 A ATOM 16 C LIG 1 0.787 8.105 1.518 0.00 0.00 +0.000 A ATOM 17 C LIG 1 0.239 6.835 1.702 0.00 0.00 +0.005 A ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 18 ATOM 18 C LIG 1 -2.507 0.646 -0.079 0.00 0.00 +0.030 C BRANCH 18 19 ATOM 19 C LIG 1 -3.743 1.514 0.202 0.00 0.00 +0.006 C BRANCH 19 24 ATOM 20 C LIG 1 -6.690 -3.080 1.798 0.00 0.00 +0.216 C ATOM 21 N LIG 1 -6.064 -1.948 1.282 0.00 0.00 -0.301 N ATOM 22 C LIG 1 -6.610 -1.133 0.197 0.00 0.00 +0.108 C ATOM 23 C LIG 1 -5.574 -0.179 -0.392 0.00 0.00 +0.022 C ATOM 24 C LIG 1 -4.990 0.747 0.688 0.00 0.00 -0.008 C ATOM 25 C LIG 1 -4.763 0.012 2.025 0.00 0.00 +0.022 C ATOM 26 C LIG 1 -4.804 -1.507 1.881 0.00 0.00 +0.108 C ATOM 27 O LIG 1 -6.191 -3.748 2.703 0.00 0.00 -0.276 OA BRANCH 20 28 ATOM 28 C LIG 1 -8.043 -3.441 1.193 0.00 0.00 +0.096 C BRANCH 28 30 ATOM 29 C LIG 1 -8.088 -5.973 1.395 0.00 0.00 +0.004 C ATOM 30 C LIG 1 -8.704 -4.655 1.847 0.00 0.00 +0.006 C ENDBRANCH 28 30 ENDBRANCH 20 28 ENDBRANCH 19 24 ENDBRANCH 18 19 ENDBRANCH 5 18 ENDBRANCH 1 5 BRANCH 2 31 ATOM 31 C LIG 1 2.025 0.515 -2.162 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 3.150 1.260 -1.414 0.00 0.00 +0.234 C ATOM 33 N LIG 1 3.582 0.797 -0.206 0.00 0.00 -0.310 N ATOM 34 H LIG 1 4.241 1.423 0.242 0.00 0.00 +0.149 HD ATOM 35 O LIG 1 3.628 2.314 -1.840 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 2.994 -0.245 0.607 0.00 0.00 +0.139 C BRANCH 36 37 ATOM 37 C LIG 1 3.959 -0.687 1.676 0.00 0.00 -0.030 A ATOM 38 C LIG 1 4.877 -1.716 1.415 0.00 0.00 +0.006 A ATOM 39 C LIG 1 5.789 -2.119 2.394 0.00 0.00 +0.011 A ATOM 40 C LIG 1 5.797 -1.483 3.638 0.00 0.00 +0.014 A ATOM 41 C LIG 1 4.896 -0.447 3.904 0.00 0.00 +0.011 A ATOM 42 C LIG 1 3.983 -0.049 2.925 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 6.768 -1.896 4.684 0.00 0.00 +0.116 C ATOM 44 N LIG 1 7.418 -1.031 5.396 0.00 0.00 -0.285 NA ATOM 45 H LIG 1 7.182 -0.075 5.113 0.00 0.00 +0.188 HD BRANCH 43 46 ATOM 46 N LIG 1 7.015 -3.211 4.927 0.00 0.00 -0.343 N ATOM 47 H LIG 1 7.850 -3.354 5.485 0.00 0.00 +0.144 HD ATOM 48 H LIG 1 6.872 -3.888 4.191 0.00 0.00 +0.144 HD ENDBRANCH 43 46 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 31 32 BRANCH 31 49 ATOM 49 C LIG 1 2.220 0.589 -3.683 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C LIG 1 3.535 -0.020 -4.195 0.00 0.00 +0.006 C BRANCH 50 51 ATOM 51 C LIG 1 3.853 -1.445 -3.709 0.00 0.00 -0.009 C ATOM 52 C LIG 1 2.800 -2.480 -4.120 0.00 0.00 +0.018 C ATOM 53 C LIG 1 3.138 -3.865 -3.550 0.00 0.00 +0.081 C ATOM 54 N LIG 1 4.571 -4.110 -3.374 0.00 0.00 -0.316 NA ATOM 55 H LIG 1 4.752 -5.112 -3.418 0.00 0.00 +0.122 HD ATOM 56 C LIG 1 5.368 -3.409 -4.373 0.00 0.00 +0.081 C ATOM 57 C LIG 1 5.242 -1.891 -4.213 0.00 0.00 +0.018 C ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 31 49 ENDBRANCH 2 31 TORSDOF 19