REMARK Name = BDB044758 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.001 -0.463 -1.448 0.00 0.00 +0.102 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 0.378 0.004 -1.582 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.119 -0.649 -1.341 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.708 1.345 -1.491 0.00 0.00 +0.242 C ATOM 5 O LIG 1 -0.100 2.261 -1.602 0.00 0.00 -0.273 OA BRANCH 4 6 ATOM 6 C LIG 1 2.209 1.589 -1.280 0.00 0.00 +0.210 C ATOM 7 C LIG 1 2.886 1.779 -2.627 0.00 0.00 +0.048 C BRANCH 6 8 ATOM 8 O LIG 1 2.812 0.471 -0.644 0.00 0.00 -0.296 OA BRANCH 8 9 ATOM 9 P LIG 1 2.577 0.186 0.923 0.00 0.00 +0.331 P ATOM 10 O LIG 1 2.229 -1.244 1.191 0.00 0.00 -0.259 OA BRANCH 9 11 ATOM 11 O LIG 1 1.410 1.191 1.365 0.00 0.00 -0.324 OA ATOM 12 H LIG 1 0.502 0.841 1.162 0.00 0.00 +0.220 HD ENDBRANCH 9 11 BRANCH 9 13 ATOM 13 C LIG 1 4.044 0.785 1.747 0.00 0.00 +0.127 C BRANCH 13 14 ATOM 14 C LIG 1 4.381 2.251 1.487 0.00 0.00 +0.017 C BRANCH 14 15 ATOM 15 C LIG 1 5.572 2.750 2.309 0.00 0.00 +0.036 C BRANCH 15 16 ATOM 16 C LIG 1 6.883 2.120 1.910 0.00 0.00 -0.047 A ATOM 17 C LIG 1 7.508 2.480 0.708 0.00 0.00 +0.003 A ATOM 18 C LIG 1 8.715 1.888 0.332 0.00 0.00 +0.000 A ATOM 19 C LIG 1 9.309 0.931 1.153 0.00 0.00 +0.000 A ATOM 20 C LIG 1 8.697 0.566 2.350 0.00 0.00 +0.000 A ATOM 21 C LIG 1 7.490 1.158 2.728 0.00 0.00 +0.003 A ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 9 13 ENDBRANCH 8 9 ENDBRANCH 6 8 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 22 ATOM 22 C LIG 1 -1.339 -1.470 -2.568 0.00 0.00 +0.028 C BRANCH 22 23 ATOM 23 C LIG 1 -0.341 -2.621 -2.848 0.00 0.00 -0.009 C ATOM 24 C LIG 1 -0.136 -3.556 -1.645 0.00 0.00 +0.003 C ATOM 25 C LIG 1 0.326 -4.946 -2.070 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -0.717 -5.641 -2.946 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -1.552 -4.667 -3.777 0.00 0.00 +0.000 C ATOM 28 C LIG 1 -0.771 -3.402 -4.114 0.00 0.00 +0.003 C ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 1 29 ATOM 29 C LIG 1 -1.286 -0.921 0.016 0.00 0.00 +0.135 C BRANCH 29 30 ATOM 30 O LIG 1 -0.920 0.142 0.917 0.00 0.00 -0.390 OA ATOM 31 H LIG 1 -1.549 0.134 1.676 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -2.731 -1.404 0.276 0.00 0.00 +0.045 C BRANCH 32 33 ATOM 33 C LIG 1 -3.840 -0.357 0.036 0.00 0.00 +0.074 C ATOM 34 C LIG 1 -5.209 -1.045 0.029 0.00 0.00 +0.017 C BRANCH 33 37 ATOM 35 N LIG 1 -4.602 1.826 0.805 0.00 0.00 -0.315 N ATOM 36 H LIG 1 -5.067 1.878 -0.093 0.00 0.00 +0.149 HD ATOM 37 C LIG 1 -3.843 0.723 1.115 0.00 0.00 +0.216 C ATOM 38 O LIG 1 -3.224 0.600 2.169 0.00 0.00 -0.276 OA BRANCH 35 39 ATOM 39 C LIG 1 -4.738 2.947 1.712 0.00 0.00 +0.104 C BRANCH 39 40 ATOM 40 C LIG 1 -5.801 2.706 2.784 0.00 0.00 +0.018 C BRANCH 40 42 ATOM 41 C LIG 1 -8.251 2.392 3.285 0.00 0.00 +0.004 C ATOM 42 C LIG 1 -7.208 2.583 2.195 0.00 0.00 -0.002 C ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 33 37 ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 19