REMARK Name = BDB004194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.220 1.168 1.049 0.00 0.00 -0.300 N ATOM 2 C LIG 1 -1.766 1.048 2.438 0.00 0.00 +0.108 C ATOM 3 C LIG 1 -0.249 0.817 2.491 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.124 -0.474 1.736 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.718 -0.650 0.458 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.326 0.673 0.004 0.00 0.00 +0.108 C ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -6.256 0.397 0.456 0.00 0.00 +0.008 A ATOM 8 C LIG 1 -5.333 0.420 -0.563 0.00 0.00 +0.121 A ATOM 9 N LIG 1 -4.023 0.675 -0.388 0.00 0.00 -0.222 NA ATOM 10 C LIG 1 -3.584 0.938 0.855 0.00 0.00 +0.218 A ATOM 11 N LIG 1 -4.416 0.971 1.910 0.00 0.00 -0.222 NA ATOM 12 C LIG 1 -5.720 0.696 1.690 0.00 0.00 +0.121 A BRANCH 7 16 ATOM 13 C LIG 1 -8.652 -0.596 -3.392 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -8.390 -0.880 -1.908 0.00 0.00 +0.055 C ATOM 15 N LIG 1 -8.187 0.340 -1.102 0.00 0.00 -0.290 NA ATOM 16 C LIG 1 -7.717 0.017 0.278 0.00 0.00 +0.111 C ATOM 17 C LIG 1 -7.887 -1.482 0.753 0.00 0.00 +0.099 C ATOM 18 C LIG 1 -9.053 -2.260 0.083 0.00 0.00 +0.044 C ATOM 19 C LIG 1 -10.093 -2.217 1.153 0.00 0.00 -0.022 A ATOM 20 C LIG 1 -9.500 -1.821 2.350 0.00 0.00 +0.031 A ATOM 21 C LIG 1 -10.219 -1.816 3.533 0.00 0.00 +0.023 A ATOM 22 C LIG 1 -11.565 -2.186 3.497 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -12.165 -2.572 2.287 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -11.426 -2.596 1.104 0.00 0.00 +0.006 A ATOM 25 N LIG 1 -8.123 -1.505 2.233 0.00 0.00 -0.338 N ATOM 26 H LIG 1 -7.578 -2.233 2.701 0.00 0.00 +0.146 HD ATOM 27 C LIG 1 -9.473 -1.767 -1.298 0.00 0.00 +0.028 C BRANCH 15 28 ATOM 28 C LIG 1 -9.352 1.255 -1.080 0.00 0.00 +0.091 C BRANCH 28 29 ATOM 29 C LIG 1 -9.014 2.767 -1.268 0.00 0.00 -0.025 C ATOM 30 C LIG 1 -10.343 3.553 -1.269 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -8.135 3.327 -0.140 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -8.318 2.994 -2.622 0.00 0.00 +0.012 C ENDBRANCH 28 29 ENDBRANCH 15 28 ENDBRANCH 7 16 ENDBRANCH 1 10 BRANCH 4 33 ATOM 33 C LIG 1 1.648 -0.701 1.567 0.00 0.00 +0.087 C BRANCH 33 34 ATOM 34 N LIG 1 2.494 0.051 0.637 0.00 0.00 -0.305 NA ATOM 35 C LIG 1 2.647 1.466 0.941 0.00 0.00 +0.104 C BRANCH 34 36 ATOM 36 C LIG 1 2.260 -0.205 -0.785 0.00 0.00 +0.084 C BRANCH 36 37 ATOM 37 C LIG 1 3.524 -0.126 -1.658 0.00 0.00 +0.015 C BRANCH 37 38 ATOM 38 C LIG 1 4.221 -1.480 -1.851 0.00 0.00 +0.001 C BRANCH 38 39 ATOM 39 C LIG 1 4.936 -2.009 -0.607 0.00 0.00 +0.000 C BRANCH 39 40 ATOM 40 C LIG 1 5.303 -3.493 -0.713 0.00 0.00 +0.000 C BRANCH 40 41 ATOM 41 C LIG 1 6.184 -3.905 -1.898 0.00 0.00 +0.005 C BRANCH 41 42 ATOM 42 C LIG 1 7.686 -3.636 -1.729 0.00 0.00 +0.037 C BRANCH 42 43 ATOM 43 C LIG 1 8.119 -2.201 -1.838 0.00 0.00 -0.022 A ATOM 44 C LIG 1 8.710 -1.440 -0.832 0.00 0.00 +0.073 A ATOM 45 N LIG 1 9.047 -1.725 0.508 0.00 0.00 -0.295 N ATOM 46 C LIG 1 9.680 -0.604 1.082 0.00 0.00 +0.331 A ATOM 47 N LIG 1 9.697 0.398 0.099 0.00 0.00 -0.280 N ATOM 48 O LIG 1 10.156 -0.523 2.204 0.00 0.00 -0.246 OA ATOM 49 C LIG 1 8.855 -2.947 1.226 0.00 0.00 +0.154 C ATOM 50 C LIG 1 9.115 -0.109 -1.073 0.00 0.00 +0.071 A ATOM 51 C LIG 1 8.946 0.509 -2.299 0.00 0.00 +0.028 A ATOM 52 C LIG 1 8.357 -0.236 -3.315 0.00 0.00 +0.002 A ATOM 53 C LIG 1 7.961 -1.566 -3.089 0.00 0.00 +0.006 A BRANCH 47 54 ATOM 54 C LIG 1 10.388 1.669 0.248 0.00 0.00 +0.178 C ATOM 55 C LIG 1 9.650 2.469 1.335 0.00 0.00 +0.242 C ATOM 56 O LIG 1 8.421 2.597 1.328 0.00 0.00 -0.273 OA ATOM 57 N LIG 1 10.354 3.123 2.312 0.00 0.00 -0.255 N ATOM 58 H LIG 1 9.628 3.601 2.838 0.00 0.00 +0.158 HD ATOM 59 C LIG 1 11.288 4.068 1.982 0.00 0.00 +0.219 C ATOM 60 O LIG 1 11.049 5.264 2.123 0.00 0.00 -0.275 OA ATOM 61 C LIG 1 12.655 3.569 1.587 0.00 0.00 +0.096 C ATOM 62 C LIG 1 12.688 2.732 0.325 0.00 0.00 +0.012 C ATOM 63 C LIG 1 11.887 1.444 0.455 0.00 0.00 +0.035 C ENDBRANCH 47 54 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 4 33 TORSDOF 15