REMARK Name = BDB046371 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.666 -2.765 0.472 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -2.144 -3.766 1.376 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -2.770 -3.333 1.981 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.294 -3.231 -0.059 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 0.799 -3.209 1.030 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 1.093 -1.772 1.473 0.00 0.00 +0.216 C ATOM 7 N LIG 1 1.679 -0.958 0.532 0.00 0.00 -0.315 N ATOM 8 H LIG 1 1.805 -1.303 -0.409 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 0.789 -1.372 2.594 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 2.010 0.428 0.803 0.00 0.00 +0.112 C BRANCH 10 11 ATOM 11 C LIG 1 3.480 0.661 1.249 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.660 2.180 1.460 0.00 0.00 +0.014 C ATOM 13 C LIG 1 3.751 -0.049 2.589 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 4.434 0.145 0.138 0.00 0.00 +0.153 C BRANCH 14 15 ATOM 15 N LIG 1 5.846 0.361 0.367 0.00 0.00 -0.251 N ATOM 16 N LIG 1 6.572 -0.544 1.044 0.00 0.00 -0.065 NA ATOM 17 N LIG 1 7.816 -0.088 1.106 0.00 0.00 -0.133 NA ATOM 18 C LIG 1 7.878 1.093 0.406 0.00 0.00 +0.097 A ATOM 19 C LIG 1 6.619 1.391 -0.075 0.00 0.00 +0.134 A BRANCH 18 20 ATOM 20 C LIG 1 9.152 1.860 0.300 0.00 0.00 +0.143 C BRANCH 20 21 ATOM 21 N LIG 1 9.500 2.142 -1.102 0.00 0.00 -0.292 NA BRANCH 21 22 ATOM 22 C LIG 1 10.065 3.488 -1.333 0.00 0.00 +0.051 C ATOM 23 C LIG 1 11.052 4.010 -0.276 0.00 0.00 +0.024 C ATOM 24 C LIG 1 8.904 4.482 -1.488 0.00 0.00 +0.024 C ENDBRANCH 21 22 BRANCH 21 25 ATOM 25 C LIG 1 10.226 1.071 -1.825 0.00 0.00 +0.051 C ATOM 26 C LIG 1 11.643 0.772 -1.315 0.00 0.00 +0.024 C ATOM 27 C LIG 1 9.437 -0.241 -1.932 0.00 0.00 +0.024 C ENDBRANCH 21 25 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 2.105 -3.976 0.665 0.00 0.00 -0.005 C ATOM 29 C LIG 1 2.005 -5.437 1.131 0.00 0.00 +0.008 C ATOM 30 C LIG 1 2.490 -3.967 -0.819 0.00 0.00 +0.008 C ENDBRANCH 5 28 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 31 ATOM 31 C LIG 1 -2.703 -2.550 -0.673 0.00 0.00 +0.080 C BRANCH 31 32 ATOM 32 N LIG 1 -2.944 -3.806 -1.410 0.00 0.00 -0.325 NA ATOM 33 H LIG 1 -3.109 -4.543 -0.717 0.00 0.00 +0.119 HD ATOM 34 H LIG 1 -2.098 -4.090 -1.902 0.00 0.00 +0.119 HD ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -4.093 -2.079 -0.176 0.00 0.00 +0.025 C BRANCH 35 36 ATOM 36 C LIG 1 -4.165 -0.702 0.545 0.00 0.00 -0.003 C BRANCH 36 37 ATOM 37 C LIG 1 -4.381 0.510 -0.423 0.00 0.00 -0.014 C ATOM 38 C LIG 1 -4.316 1.855 0.322 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.370 0.567 -1.572 0.00 0.00 +0.007 C ENDBRANCH 36 37 BRANCH 36 40 ATOM 40 C LIG 1 -5.228 -0.763 1.690 0.00 0.00 +0.039 C BRANCH 40 45 ATOM 41 C LIG 1 -8.822 -0.457 0.396 0.00 0.00 +0.162 A ATOM 42 C LIG 1 -9.270 -1.787 0.484 0.00 0.00 +0.162 A ATOM 43 C LIG 1 -8.410 -2.762 0.994 0.00 0.00 +0.049 A ATOM 44 C LIG 1 -7.114 -2.423 1.395 0.00 0.00 +0.007 A ATOM 45 C LIG 1 -6.646 -1.108 1.287 0.00 0.00 -0.043 A ATOM 46 C LIG 1 -7.519 -0.128 0.794 0.00 0.00 +0.053 A BRANCH 42 47 ATOM 47 O LIG 1 -10.548 -2.027 0.044 0.00 0.00 -0.491 OA ATOM 48 C LIG 1 -11.104 -3.302 0.325 0.00 0.00 +0.277 C ENDBRANCH 42 47 BRANCH 41 49 ATOM 49 O LIG 1 -9.692 0.452 -0.152 0.00 0.00 -0.488 OA BRANCH 49 50 ATOM 50 C LIG 1 -9.637 1.796 0.333 0.00 0.00 +0.231 C BRANCH 50 51 ATOM 51 C LIG 1 -8.991 2.692 -0.721 0.00 0.00 +0.069 C BRANCH 51 52 ATOM 52 C LIG 1 -8.902 4.143 -0.269 0.00 0.00 +0.163 C BRANCH 52 54 ATOM 53 C LIG 1 -10.201 6.027 0.300 0.00 0.00 +0.193 C ATOM 54 O LIG 1 -10.217 4.654 -0.067 0.00 0.00 -0.383 OA ENDBRANCH 52 54 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 41 49 ENDBRANCH 40 45 ENDBRANCH 36 40 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 1 31 TORSDOF 26