REMARK Name = BDB034938 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.281 0.556 -0.458 0.00 0.00 -0.005 A ATOM 2 C LIG 1 -0.789 1.049 -1.708 0.00 0.00 -0.011 A ATOM 3 C LIG 1 0.619 1.181 -1.905 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.086 1.688 -3.144 0.00 0.00 +0.010 A ATOM 5 C LIG 1 0.219 2.050 -4.172 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.143 1.908 -3.994 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.500 0.801 -0.857 0.00 0.00 +0.071 A ATOM 8 C LIG 1 1.004 0.266 0.333 0.00 0.00 +0.026 A ATOM 9 C LIG 1 -1.636 1.414 -2.785 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.364 0.147 0.530 0.00 0.00 +0.008 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 2.937 0.930 -0.931 0.00 0.00 -0.104 N ATOM 12 C LIG 1 3.474 2.233 -1.018 0.00 0.00 +0.425 C ATOM 13 O LIG 1 4.513 2.503 -1.597 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 S LIG 1 3.722 -0.391 -1.656 0.00 0.00 +0.084 S ATOM 15 O LIG 1 3.152 -1.615 -1.123 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 3.789 -0.181 -3.088 0.00 0.00 -0.149 OA BRANCH 14 17 ATOM 17 C LIG 1 5.375 -0.309 -0.998 0.00 0.00 +0.109 A ATOM 18 C LIG 1 6.434 0.111 -1.803 0.00 0.00 +0.029 A ATOM 19 C LIG 1 7.729 0.142 -1.277 0.00 0.00 +0.010 A ATOM 20 C LIG 1 7.987 -0.258 0.046 0.00 0.00 -0.018 A ATOM 21 C LIG 1 6.904 -0.696 0.830 0.00 0.00 +0.010 A ATOM 22 C LIG 1 5.605 -0.728 0.315 0.00 0.00 +0.029 A BRANCH 20 23 ATOM 23 C LIG 1 9.353 -0.225 0.595 0.00 0.00 -0.018 A ATOM 24 C LIG 1 10.417 -0.860 -0.069 0.00 0.00 +0.008 A ATOM 25 C LIG 1 11.713 -0.830 0.452 0.00 0.00 +0.001 A ATOM 26 C LIG 1 11.969 -0.163 1.647 0.00 0.00 +0.000 A ATOM 27 C LIG 1 10.931 0.473 2.322 0.00 0.00 +0.001 A ATOM 28 C LIG 1 9.634 0.442 1.800 0.00 0.00 +0.008 A ENDBRANCH 20 23 ENDBRANCH 14 17 ENDBRANCH 11 14 BRANCH 12 29 ATOM 29 O LIG 1 2.789 3.205 -0.368 0.00 0.00 -0.465 OA ATOM 30 H LIG 1 2.024 2.845 0.109 0.00 0.00 +0.297 HD ENDBRANCH 12 29 ENDBRANCH 7 11 BRANCH 1 31 ATOM 31 C LIG 1 -2.777 0.443 -0.148 0.00 0.00 +0.274 C BRANCH 31 32 ATOM 32 S LIG 1 -3.311 -1.239 -0.397 0.00 0.00 +0.014 S ATOM 33 O LIG 1 -3.297 -1.513 -1.825 0.00 0.00 -0.168 OA ATOM 34 O LIG 1 -2.628 -2.134 0.519 0.00 0.00 -0.168 OA BRANCH 32 35 ATOM 35 C LIG 1 -5.037 -1.224 0.059 0.00 0.00 +0.090 A ATOM 36 C LIG 1 -5.978 -0.726 -0.846 0.00 0.00 +0.027 A ATOM 37 C LIG 1 -7.330 -0.718 -0.494 0.00 0.00 +0.010 A ATOM 38 C LIG 1 -7.762 -1.213 0.749 0.00 0.00 -0.018 A ATOM 39 C LIG 1 -6.795 -1.728 1.631 0.00 0.00 +0.010 A ATOM 40 C LIG 1 -5.440 -1.743 1.289 0.00 0.00 +0.027 A BRANCH 38 41 ATOM 41 C LIG 1 -9.188 -1.202 1.113 0.00 0.00 -0.018 A ATOM 42 C LIG 1 -10.155 -1.780 0.273 0.00 0.00 +0.008 A ATOM 43 C LIG 1 -11.509 -1.769 0.618 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -11.921 -1.179 1.810 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -10.980 -0.602 2.658 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -9.625 -0.614 2.313 0.00 0.00 +0.008 A ENDBRANCH 38 41 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 48 ATOM 47 O LIG 1 -3.208 0.291 2.266 0.00 0.00 -0.248 OA ATOM 48 C LIG 1 -3.145 0.923 1.226 0.00 0.00 +0.334 C BRANCH 48 49 ATOM 49 O LIG 1 -3.377 2.258 1.254 0.00 0.00 -0.479 OA ATOM 50 H LIG 1 -3.574 2.459 2.196 0.00 0.00 +0.295 HD ENDBRANCH 48 49 ENDBRANCH 31 48 ENDBRANCH 1 31 TORSDOF 11