REMARK Name = BDB011973 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.090 0.564 -1.586 0.00 0.00 +0.178 C ATOM 2 C LIG 1 -1.208 0.605 -0.766 0.00 0.00 +0.242 C ATOM 3 O LIG 1 -1.729 1.689 -0.484 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -1.777 -0.625 -0.415 0.00 0.00 -0.264 N ATOM 5 C LIG 1 -1.146 -1.880 -0.710 0.00 0.00 +0.059 A ATOM 6 C LIG 1 0.242 -2.091 -0.571 0.00 0.00 +0.073 A ATOM 7 C LIG 1 0.812 -3.329 -0.898 0.00 0.00 +0.026 A ATOM 8 C LIG 1 0.022 -4.362 -1.395 0.00 0.00 +0.002 A ATOM 9 C LIG 1 -1.341 -4.159 -1.567 0.00 0.00 +0.002 A ATOM 10 N LIG 1 1.134 -1.127 0.016 0.00 0.00 -0.199 N ATOM 11 C LIG 1 -1.916 -2.929 -1.233 0.00 0.00 +0.025 A ATOM 12 C LIG 1 1.237 0.218 -0.630 0.00 0.00 +0.163 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 0.878 2.946 -1.908 0.00 0.00 +0.230 C ATOM 14 N LIG 1 0.226 1.816 -2.357 0.00 0.00 -0.301 N ATOM 15 H LIG 1 -0.549 1.992 -2.984 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 1.601 2.958 -0.912 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 0.592 4.237 -2.728 0.00 0.00 +0.137 C ATOM 18 C LIG 1 0.788 4.020 -4.226 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 0.886 6.607 -2.265 0.00 0.00 +0.101 C ATOM 20 N LIG 1 1.521 5.298 -2.279 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 1.821 5.061 -1.326 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 10 22 ATOM 22 S LIG 1 1.103 -1.137 1.735 0.00 0.00 +0.075 S ATOM 23 O LIG 1 0.076 -0.214 2.173 0.00 0.00 -0.150 OA ATOM 24 O LIG 1 1.113 -2.507 2.207 0.00 0.00 -0.150 OA BRANCH 22 25 ATOM 25 C LIG 1 2.689 -0.441 2.139 0.00 0.00 +0.109 A ATOM 26 C LIG 1 2.786 0.871 2.603 0.00 0.00 +0.030 A ATOM 27 C LIG 1 4.043 1.399 2.912 0.00 0.00 +0.025 A ATOM 28 C LIG 1 5.203 0.622 2.772 0.00 0.00 +0.033 A ATOM 29 C LIG 1 5.085 -0.698 2.326 0.00 0.00 +0.025 A ATOM 30 C LIG 1 3.831 -1.233 2.012 0.00 0.00 +0.030 A BRANCH 28 31 ATOM 31 N LIG 1 6.429 1.237 3.099 0.00 0.00 -0.286 N ATOM 32 H LIG 1 6.372 2.200 3.407 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 7.695 0.684 3.027 0.00 0.00 +0.214 C ATOM 34 O LIG 1 7.988 -0.444 2.649 0.00 0.00 -0.276 OA ATOM 35 C LIG 1 8.766 1.658 3.451 0.00 0.00 +0.109 C ENDBRANCH 28 31 ENDBRANCH 22 25 ENDBRANCH 10 22 BRANCH 4 36 ATOM 36 C LIG 1 -2.848 -0.605 0.604 0.00 0.00 +0.149 C BRANCH 36 37 ATOM 37 C LIG 1 -4.178 -1.249 0.233 0.00 0.00 -0.019 A ATOM 38 C LIG 1 -4.586 -2.494 0.830 0.00 0.00 -0.013 A ATOM 39 C LIG 1 -5.840 -3.049 0.463 0.00 0.00 -0.018 A ATOM 40 C LIG 1 -6.279 -4.263 1.017 0.00 0.00 +0.008 A ATOM 41 C LIG 1 -5.498 -4.959 1.935 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -4.266 -4.448 2.307 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -6.652 -2.392 -0.465 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -6.255 -1.190 -1.040 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -3.818 -3.240 1.763 0.00 0.00 +0.009 A ATOM 46 C LIG 1 -5.032 -0.601 -0.699 0.00 0.00 -0.045 A ATOM 47 C LIG 1 -4.677 0.708 -1.352 0.00 0.00 +0.044 C ENDBRANCH 36 37 ENDBRANCH 4 36 TORSDOF 8