REMARK Name = BDB056018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.025 -0.668 1.098 0.00 0.00 +0.094 A ATOM 2 N LIG 1 -0.408 -1.887 1.466 0.00 0.00 -0.172 NA ATOM 3 N LIG 1 -1.643 -1.974 0.952 0.00 0.00 -0.263 N ATOM 4 H LIG 1 -2.161 -2.828 1.113 0.00 0.00 +0.190 HD ATOM 5 C LIG 1 -2.044 -0.865 0.262 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -0.980 0.002 0.344 0.00 0.00 +0.073 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 3.925 0.759 2.202 0.00 0.00 -0.030 A ATOM 8 C LIG 1 3.193 1.401 1.195 0.00 0.00 +0.006 A ATOM 9 C LIG 1 1.921 0.941 0.836 0.00 0.00 +0.010 A ATOM 10 C LIG 1 1.358 -0.178 1.466 0.00 0.00 +0.002 A ATOM 11 C LIG 1 2.103 -0.827 2.463 0.00 0.00 +0.010 A ATOM 12 C LIG 1 3.373 -0.365 2.827 0.00 0.00 +0.006 A BRANCH 7 13 ATOM 13 C LIG 1 5.305 1.238 2.564 0.00 0.00 +0.141 C BRANCH 13 17 ATOM 14 N LIG 1 8.418 0.236 1.014 0.00 0.00 -0.252 N ATOM 15 H LIG 1 7.964 -0.315 0.306 0.00 0.00 +0.158 HD ATOM 16 C LIG 1 7.619 0.990 1.841 0.00 0.00 +0.305 C ATOM 17 N LIG 1 6.294 0.615 1.712 0.00 0.00 -0.295 N ATOM 18 H LIG 1 6.133 -0.359 1.502 0.00 0.00 +0.151 HD ATOM 19 O LIG 1 7.967 1.889 2.593 0.00 0.00 -0.252 OA BRANCH 14 23 ATOM 20 C LIG 1 11.884 -0.059 0.316 0.00 0.00 +0.144 A ATOM 21 O LIG 1 11.874 0.810 1.365 0.00 0.00 -0.357 OA ATOM 22 N LIG 1 10.577 1.030 1.774 0.00 0.00 -0.063 NA ATOM 23 C LIG 1 9.796 0.315 0.961 0.00 0.00 +0.169 A ATOM 24 C LIG 1 10.583 -0.395 0.021 0.00 0.00 +0.092 A BRANCH 20 26 ATOM 25 C LIG 1 14.362 -0.168 0.736 0.00 0.00 +0.019 C ATOM 26 C LIG 1 13.223 -0.419 -0.271 0.00 0.00 +0.023 C ATOM 27 C LIG 1 13.246 -1.910 -0.658 0.00 0.00 +0.019 C ATOM 28 C LIG 1 13.470 0.432 -1.528 0.00 0.00 +0.019 C ENDBRANCH 20 26 ENDBRANCH 14 23 ENDBRANCH 13 17 ENDBRANCH 7 13 ENDBRANCH 1 10 BRANCH 5 29 ATOM 29 N LIG 1 -3.290 -0.779 -0.333 0.00 0.00 -0.267 N ATOM 30 H LIG 1 -3.910 -1.575 -0.275 0.00 0.00 +0.157 HD ATOM 31 C LIG 1 -3.678 0.320 -1.084 0.00 0.00 +0.249 C ATOM 32 O LIG 1 -2.990 1.295 -1.360 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -5.065 0.253 -1.625 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -6.118 -0.320 -0.901 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -7.410 -0.356 -1.444 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -7.659 0.185 -2.706 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -6.607 0.772 -3.416 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -5.318 0.814 -2.880 0.00 0.00 +0.016 A BRANCH 36 39 ATOM 39 O LIG 1 -8.861 0.224 -3.352 0.00 0.00 -0.491 OA BRANCH 39 40 ATOM 40 C LIG 1 -10.008 -0.357 -2.726 0.00 0.00 +0.244 C BRANCH 40 41 ATOM 41 C LIG 1 -10.684 0.648 -1.776 0.00 0.00 +0.125 C BRANCH 41 42 ATOM 42 N LIG 1 -11.958 0.176 -1.208 0.00 0.00 -0.295 NA ATOM 43 C LIG 1 -11.789 -1.043 -0.388 0.00 0.00 +0.112 C ATOM 44 C LIG 1 -12.897 -1.190 0.666 0.00 0.00 +0.175 C ATOM 45 O LIG 1 -12.877 -0.129 1.630 0.00 0.00 -0.377 OA ATOM 46 C LIG 1 -12.409 1.115 1.090 0.00 0.00 +0.175 C ATOM 47 C LIG 1 -12.630 1.240 -0.426 0.00 0.00 +0.112 C ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 5 29 TORSDOF 11