REMARK Name = BDB012746 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.400 -2.085 1.091 0.00 0.00 +0.016 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.392 -2.204 -0.217 0.00 0.00 +0.016 C BRANCH 2 3 ATOM 3 C LIG 1 -1.594 -1.262 -0.347 0.00 0.00 +0.081 C BRANCH 3 4 ATOM 4 N LIG 1 -2.580 -1.358 0.728 0.00 0.00 -0.316 NA ATOM 5 H LIG 1 -3.262 -0.607 0.619 0.00 0.00 +0.122 HD BRANCH 4 6 ATOM 6 C LIG 1 -3.271 -2.643 0.836 0.00 0.00 +0.082 C BRANCH 6 7 ATOM 7 C LIG 1 -4.059 -3.106 -0.396 0.00 0.00 +0.031 C BRANCH 7 8 ATOM 8 C LIG 1 -5.078 -2.107 -0.949 0.00 0.00 +0.091 C BRANCH 8 9 ATOM 9 N LIG 1 -6.162 -1.820 -0.018 0.00 0.00 -0.244 NA ATOM 10 H LIG 1 -5.777 -1.515 0.870 0.00 0.00 +0.131 HD BRANCH 9 11 ATOM 11 P LIG 1 -7.304 -0.755 -0.512 0.00 0.00 +0.294 P ATOM 12 O LIG 1 -6.800 0.577 -0.988 0.00 0.00 -0.271 OA BRANCH 11 13 ATOM 13 O LIG 1 -8.215 -0.523 0.800 0.00 0.00 -0.331 OA ATOM 14 H LIG 1 -9.022 -0.024 0.524 0.00 0.00 +0.219 HD ENDBRANCH 11 13 BRANCH 11 15 ATOM 15 C LIG 1 -8.491 -1.581 -1.618 0.00 0.00 +0.273 C BRANCH 15 16 ATOM 16 O LIG 1 -9.641 -0.751 -1.544 0.00 0.00 -0.364 OA BRANCH 16 17 ATOM 17 C LIG 1 -10.886 -1.266 -1.990 0.00 0.00 +0.136 C ATOM 18 C LIG 1 -11.422 -2.342 -1.050 0.00 0.00 +0.040 C BRANCH 17 19 ATOM 19 C LIG 1 -11.852 -0.067 -2.100 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 N LIG 1 -12.170 0.594 -0.845 0.00 0.00 -0.312 N ATOM 21 C LIG 1 -11.356 1.411 -0.108 0.00 0.00 +0.169 A ATOM 22 C LIG 1 -12.144 1.872 0.922 0.00 0.00 +0.172 A ATOM 23 C LIG 1 -11.547 2.796 1.865 0.00 0.00 +0.280 A ATOM 24 N LIG 1 -10.215 3.069 1.568 0.00 0.00 -0.293 N ATOM 25 H LIG 1 -9.764 3.733 2.173 0.00 0.00 +0.172 HD ATOM 26 C LIG 1 -9.525 2.529 0.502 0.00 0.00 +0.195 A ATOM 27 O LIG 1 -12.116 3.300 2.829 0.00 0.00 -0.265 OA ATOM 28 N LIG 1 -13.410 1.345 0.856 0.00 0.00 -0.229 NA ATOM 29 N LIG 1 -10.056 1.695 -0.349 0.00 0.00 -0.196 NA ATOM 30 C LIG 1 -13.395 0.588 -0.224 0.00 0.00 +0.201 A BRANCH 26 31 ATOM 31 N LIG 1 -8.220 2.875 0.373 0.00 0.00 -0.329 N ATOM 32 H LIG 1 -7.691 2.967 1.230 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 -7.723 2.264 -0.286 0.00 0.00 +0.145 HD ENDBRANCH 26 31 ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 9 11 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 34 ATOM 34 C LIG 1 0.901 -0.678 1.442 0.00 0.00 +0.081 C BRANCH 34 35 ATOM 35 N LIG 1 1.690 -0.005 0.410 0.00 0.00 -0.316 NA ATOM 36 H LIG 1 1.152 0.065 -0.451 0.00 0.00 +0.122 HD BRANCH 35 37 ATOM 37 C LIG 1 2.975 -0.653 0.147 0.00 0.00 +0.082 C BRANCH 37 38 ATOM 38 C LIG 1 3.806 0.198 -0.819 0.00 0.00 +0.031 C BRANCH 38 39 ATOM 39 C LIG 1 4.362 1.481 -0.193 0.00 0.00 +0.091 C BRANCH 39 40 ATOM 40 N LIG 1 5.483 1.197 0.689 0.00 0.00 -0.244 NA ATOM 41 H LIG 1 6.203 0.687 0.182 0.00 0.00 +0.131 HD BRANCH 40 42 ATOM 42 P LIG 1 6.127 2.388 1.605 0.00 0.00 +0.294 P ATOM 43 O LIG 1 5.234 3.048 2.608 0.00 0.00 -0.271 OA BRANCH 42 44 ATOM 44 O LIG 1 6.599 3.493 0.527 0.00 0.00 -0.331 OA ATOM 45 H LIG 1 5.840 4.047 0.261 0.00 0.00 +0.219 HD ENDBRANCH 42 44 BRANCH 42 46 ATOM 46 C LIG 1 7.682 1.772 2.300 0.00 0.00 +0.273 C BRANCH 46 47 ATOM 47 O LIG 1 8.428 1.111 1.261 0.00 0.00 -0.364 OA BRANCH 47 49 ATOM 48 C LIG 1 9.358 1.600 -0.887 0.00 0.00 +0.040 C ATOM 49 C LIG 1 9.366 1.967 0.594 0.00 0.00 +0.136 C BRANCH 49 50 ATOM 50 C LIG 1 10.754 1.847 1.244 0.00 0.00 +0.156 C BRANCH 50 51 ATOM 51 N LIG 1 11.399 0.565 1.056 0.00 0.00 -0.312 N ATOM 52 C LIG 1 12.416 0.282 0.190 0.00 0.00 +0.169 A ATOM 53 C LIG 1 12.713 -1.044 0.415 0.00 0.00 +0.172 A ATOM 54 C LIG 1 13.775 -1.637 -0.366 0.00 0.00 +0.280 A ATOM 55 N LIG 1 14.328 -0.738 -1.268 0.00 0.00 -0.293 N ATOM 56 H LIG 1 15.104 -1.091 -1.801 0.00 0.00 +0.172 HD ATOM 57 C LIG 1 13.941 0.582 -1.397 0.00 0.00 +0.195 A ATOM 58 O LIG 1 14.178 -2.793 -0.276 0.00 0.00 -0.265 OA ATOM 59 N LIG 1 11.909 -1.582 1.388 0.00 0.00 -0.229 NA ATOM 60 N LIG 1 12.990 1.135 -0.693 0.00 0.00 -0.196 NA ATOM 61 C LIG 1 11.126 -0.586 1.751 0.00 0.00 +0.201 A BRANCH 57 62 ATOM 62 N LIG 1 14.607 1.311 -2.327 0.00 0.00 -0.329 N ATOM 63 H LIG 1 14.146 2.196 -2.514 0.00 0.00 +0.145 HD ATOM 64 H LIG 1 14.868 0.827 -3.176 0.00 0.00 +0.145 HD ENDBRANCH 57 62 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 42 46 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 29