REMARK Name = BDB064891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.919 0.616 1.892 0.00 0.00 +0.222 C ATOM 2 N LIG 1 2.038 -0.185 2.031 0.00 0.00 -0.267 N ATOM 3 C LIG 1 2.388 -0.871 3.274 0.00 0.00 +0.161 C ATOM 4 C LIG 1 1.875 -2.293 3.354 0.00 0.00 +0.038 C ATOM 5 C LIG 1 3.910 -0.854 3.233 0.00 0.00 +0.237 C ATOM 6 O LIG 1 4.641 -1.243 4.133 0.00 0.00 -0.274 OA ATOM 7 N LIG 1 4.316 -0.355 2.012 0.00 0.00 -0.280 N ATOM 8 C LIG 1 5.678 0.024 1.715 0.00 0.00 +0.134 C ATOM 9 C LIG 1 3.209 0.112 1.221 0.00 0.00 +0.201 C ATOM 10 O LIG 1 0.924 1.560 1.117 0.00 0.00 -0.275 OA ENDROOT BRANCH 9 11 ATOM 11 C LIG 1 3.132 -0.593 -0.131 0.00 0.00 +0.038 A ATOM 12 C LIG 1 2.818 0.111 -1.318 0.00 0.00 +0.169 A ATOM 13 C LIG 1 2.694 -0.569 -2.552 0.00 0.00 +0.164 A ATOM 14 C LIG 1 2.906 -1.951 -2.605 0.00 0.00 +0.082 A ATOM 15 C LIG 1 3.228 -2.651 -1.436 0.00 0.00 +0.130 A ATOM 16 C LIG 1 3.335 -1.983 -0.212 0.00 0.00 +0.043 A BRANCH 15 17 ATOM 17 N LIG 1 3.476 -4.096 -1.503 0.00 0.00 +0.057 N ATOM 18 O LIG 1 3.985 -4.641 -0.512 0.00 0.00 -0.126 OA ATOM 19 O LIG 1 3.166 -4.684 -2.551 0.00 0.00 -0.126 OA ENDBRANCH 15 17 BRANCH 13 20 ATOM 20 O LIG 1 2.422 0.178 -3.666 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 1.832 -0.503 -4.767 0.00 0.00 +0.277 C ENDBRANCH 13 20 BRANCH 12 22 ATOM 22 O LIG 1 2.741 1.476 -1.211 0.00 0.00 -0.477 OA BRANCH 22 23 ATOM 23 C LIG 1 1.592 2.071 -1.815 0.00 0.00 +0.349 C BRANCH 23 24 ATOM 24 C LIG 1 1.187 3.371 -1.137 0.00 0.00 +0.343 C ATOM 25 O LIG 1 0.064 3.850 -1.130 0.00 0.00 -0.247 OA BRANCH 24 26 ATOM 26 O LIG 1 2.204 4.046 -0.569 0.00 0.00 -0.478 OA ATOM 27 H LIG 1 1.749 4.790 -0.123 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 12 22 ENDBRANCH 9 11 BRANCH 1 28 ATOM 28 C LIG 1 -0.315 0.247 2.707 0.00 0.00 +0.138 C BRANCH 28 34 ATOM 29 C LIG 1 -2.228 -1.567 -2.909 0.00 0.00 +0.127 A ATOM 30 C LIG 1 -1.714 -1.273 -1.635 0.00 0.00 +0.047 A ATOM 31 C LIG 1 -2.310 -0.249 -0.860 0.00 0.00 +0.140 A ATOM 32 O LIG 1 -1.770 -0.061 0.386 0.00 0.00 -0.455 OA ATOM 33 C LIG 1 -2.209 0.969 1.181 0.00 0.00 +0.140 A ATOM 34 C LIG 1 -1.506 1.140 2.398 0.00 0.00 +0.045 A ATOM 35 C LIG 1 -1.869 2.180 3.270 0.00 0.00 +0.127 A ATOM 36 C LIG 1 -2.942 3.003 2.934 0.00 0.00 +0.046 A ATOM 37 C LIG 1 -3.629 2.818 1.731 0.00 0.00 +0.012 A ATOM 38 C LIG 1 -3.267 1.806 0.826 0.00 0.00 +0.005 A ATOM 39 C LIG 1 -3.993 1.625 -0.506 0.00 0.00 +0.022 C ATOM 40 C LIG 1 -5.474 1.289 -0.224 0.00 0.00 +0.021 C ATOM 41 C LIG 1 -3.910 2.950 -1.305 0.00 0.00 +0.021 C ATOM 42 C LIG 1 -3.381 0.504 -1.346 0.00 0.00 +0.005 A ATOM 43 C LIG 1 -3.868 0.197 -2.629 0.00 0.00 +0.012 A ATOM 44 C LIG 1 -3.301 -0.824 -3.400 0.00 0.00 +0.046 A BRANCH 29 46 ATOM 45 C LIG 1 -2.265 -3.078 -4.749 0.00 0.00 +0.277 C ATOM 46 O LIG 1 -1.606 -2.577 -3.596 0.00 0.00 -0.495 OA ENDBRANCH 29 46 BRANCH 35 47 ATOM 47 O LIG 1 -1.125 2.302 4.413 0.00 0.00 -0.495 OA ATOM 48 C LIG 1 -1.348 3.451 5.216 0.00 0.00 +0.277 C ENDBRANCH 35 47 BRANCH 30 49 ATOM 49 C LIG 1 -0.551 -2.066 -1.072 0.00 0.00 +0.163 C BRANCH 49 50 ATOM 50 C LIG 1 -0.968 -3.225 -0.201 0.00 0.00 +0.309 C ATOM 51 O LIG 1 -2.089 -3.660 0.011 0.00 0.00 -0.251 OA BRANCH 50 52 ATOM 52 O LIG 1 0.103 -3.821 0.377 0.00 0.00 -0.480 OA ATOM 53 H LIG 1 -0.298 -4.570 0.872 0.00 0.00 +0.295 HD ENDBRANCH 50 52 ENDBRANCH 49 50 ENDBRANCH 30 49 ENDBRANCH 28 34 ENDBRANCH 1 28 TORSDOF 14