REMARK Name = BDB053668 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.417 -0.408 -3.498 0.00 0.00 +0.016 A ATOM 2 C LIG 1 2.405 -1.057 -4.210 0.00 0.00 +0.017 A ATOM 3 C LIG 1 1.059 -0.847 -3.886 0.00 0.00 +0.024 A ATOM 4 C LIG 1 0.708 0.018 -2.849 0.00 0.00 +0.033 A ATOM 5 C LIG 1 1.722 0.674 -2.143 0.00 0.00 +0.024 A ATOM 6 C LIG 1 3.066 0.467 -2.467 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -0.615 0.279 -2.462 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -0.768 0.908 -1.677 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.787 -0.254 -2.967 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -1.893 -1.053 -3.893 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.036 0.325 -2.278 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -2.711 0.868 -0.926 0.00 0.00 -0.289 NA ATOM 13 C LIG 1 -2.633 -0.233 0.068 0.00 0.00 +0.119 C ATOM 14 C LIG 1 -4.042 -0.455 0.641 0.00 0.00 +0.158 C ATOM 15 C LIG 1 -4.878 0.727 0.132 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -3.823 1.692 -0.415 0.00 0.00 +0.119 C BRANCH 14 17 ATOM 17 O LIG 1 -4.574 -1.690 0.156 0.00 0.00 -0.388 OA ATOM 18 H LIG 1 -5.424 -1.842 0.602 0.00 0.00 +0.210 HD ENDBRANCH 14 17 BRANCH 15 19 ATOM 19 O LIG 1 -5.614 1.372 1.173 0.00 0.00 -0.369 OA BRANCH 19 20 ATOM 20 C LIG 1 -6.774 0.674 1.600 0.00 0.00 +0.119 C ATOM 21 C LIG 1 -7.909 0.707 0.580 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -9.195 0.598 1.397 0.00 0.00 +0.003 C ATOM 23 C LIG 1 -8.799 0.834 2.853 0.00 0.00 +0.003 C ATOM 24 C LIG 1 -7.388 1.392 2.796 0.00 0.00 +0.031 C ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 25 ATOM 25 S LIG 1 5.121 -0.682 -3.937 0.00 0.00 -0.048 S BRANCH 25 32 ATOM 26 C LIG 1 6.266 -1.345 -0.271 0.00 0.00 +0.153 A ATOM 27 C LIG 1 6.478 -2.770 -0.317 0.00 0.00 +0.105 A ATOM 28 N LIG 1 6.253 -3.413 -1.497 0.00 0.00 -0.234 N ATOM 29 C LIG 1 6.509 -4.748 -1.341 0.00 0.00 +0.113 A ATOM 30 C LIG 1 6.901 -4.964 -0.038 0.00 0.00 +0.022 A ATOM 31 N LIG 1 5.843 -2.825 -2.623 0.00 0.00 -0.139 NA ATOM 32 C LIG 1 5.668 -1.548 -2.503 0.00 0.00 +0.214 A ATOM 33 C LIG 1 6.881 -3.706 0.616 0.00 0.00 +0.033 A ATOM 34 N LIG 1 5.879 -0.795 -1.379 0.00 0.00 -0.203 NA BRANCH 26 35 ATOM 35 N LIG 1 6.491 -0.660 0.907 0.00 0.00 -0.281 N ATOM 36 H LIG 1 6.872 -1.202 1.667 0.00 0.00 +0.155 HD BRANCH 35 42 ATOM 37 C LIG 1 6.341 3.764 3.103 0.00 0.00 +0.065 C ATOM 38 C LIG 1 6.235 2.604 2.193 0.00 0.00 +0.035 A ATOM 39 N LIG 1 5.697 2.699 0.942 0.00 0.00 -0.280 N ATOM 40 H LIG 1 5.321 3.521 0.480 0.00 0.00 +0.189 HD ATOM 41 N LIG 1 5.678 1.539 0.277 0.00 0.00 -0.158 NA ATOM 42 C LIG 1 6.251 0.656 1.098 0.00 0.00 +0.146 A ATOM 43 C LIG 1 6.603 1.284 2.323 0.00 0.00 +0.068 A ENDBRANCH 35 42 ENDBRANCH 26 35 ENDBRANCH 25 32 ENDBRANCH 1 25 TORSDOF 10