REMARK Name = BDB008131 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.859 -2.928 -1.427 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -5.166 -1.472 -1.908 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -5.879 -1.461 -3.275 0.00 0.00 +0.014 C ATOM 4 C LIG 1 -6.013 -0.618 -0.894 0.00 0.00 +0.187 C ATOM 5 C LIG 1 -5.184 -0.011 0.295 0.00 0.00 +0.056 C ATOM 6 C LIG 1 -6.051 0.219 1.543 0.00 0.00 +0.014 C ATOM 7 C LIG 1 -4.433 1.308 -0.096 0.00 0.00 +0.126 C ATOM 8 C LIG 1 -3.289 1.722 0.909 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -3.778 2.868 1.813 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.963 2.118 0.187 0.00 0.00 +0.126 C ATOM 11 C LIG 1 -0.722 2.506 1.068 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -0.424 1.428 2.115 0.00 0.00 +0.014 C ATOM 13 C LIG 1 0.474 2.756 0.148 0.00 0.00 -0.021 C ATOM 14 C LIG 1 1.757 3.058 0.415 0.00 0.00 -0.003 C ATOM 15 C LIG 1 2.382 3.235 1.704 0.00 0.00 +0.008 C ATOM 16 C LIG 1 3.707 3.216 1.974 0.00 0.00 +0.012 C ATOM 17 C LIG 1 4.242 3.515 3.344 0.00 0.00 +0.049 C ATOM 18 C LIG 1 4.783 2.996 0.954 0.00 0.00 +0.244 C ATOM 19 O LIG 1 5.641 3.871 0.805 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 4.789 1.884 0.157 0.00 0.00 -0.278 N ATOM 21 H LIG 1 5.316 2.028 -0.707 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 4.034 0.731 0.188 0.00 0.00 +0.088 C ATOM 23 C LIG 1 3.720 0.061 1.318 0.00 0.00 +0.150 C ATOM 24 C LIG 1 2.738 -1.065 1.307 0.00 0.00 +0.072 A ATOM 25 C LIG 1 1.969 -1.268 0.142 0.00 0.00 +0.051 A ATOM 26 C LIG 1 2.178 -0.402 -1.034 0.00 0.00 +0.198 C ATOM 27 O LIG 1 1.296 -0.209 -1.860 0.00 0.00 -0.286 OA ATOM 28 C LIG 1 0.943 -2.195 0.176 0.00 0.00 +0.079 A ATOM 29 C LIG 1 0.613 -2.880 1.331 0.00 0.00 +0.144 A ATOM 30 C LIG 1 1.376 -2.779 2.485 0.00 0.00 +0.034 A ATOM 31 C LIG 1 1.010 -3.559 3.713 0.00 0.00 +0.051 C ATOM 32 O LIG 1 -0.560 -3.600 1.246 0.00 0.00 -0.444 OA ATOM 33 C LIG 1 -1.256 -3.101 0.043 0.00 0.00 +0.314 C ATOM 34 C LIG 1 -2.074 -1.888 0.506 0.00 0.00 +0.114 C ATOM 35 O LIG 1 -2.184 -4.075 -0.412 0.00 0.00 -0.453 OA ATOM 36 C LIG 1 -2.527 -3.967 -1.729 0.00 0.00 +0.190 C ATOM 37 C LIG 1 -0.053 -2.617 -0.785 0.00 0.00 +0.250 C ATOM 38 O LIG 1 0.121 -2.666 -1.989 0.00 0.00 -0.284 OA ATOM 39 C LIG 1 2.451 -1.867 2.450 0.00 0.00 +0.135 A ATOM 40 C LIG 1 3.500 0.285 -1.093 0.00 0.00 +0.062 C ATOM 41 C LIG 1 3.979 0.472 -2.338 0.00 0.00 +0.098 C ATOM 42 C LIG 1 -3.697 -3.510 -2.205 0.00 0.00 +0.042 C ENDROOT BRANCH 1 44 ATOM 43 C LIG 1 -6.017 -4.920 -0.827 0.00 0.00 +0.194 C ATOM 44 O LIG 1 -6.003 -3.764 -1.653 0.00 0.00 -0.375 OA ENDBRANCH 1 44 BRANCH 7 45 ATOM 45 O LIG 1 -3.906 1.163 -1.412 0.00 0.00 -0.391 OA ATOM 46 H LIG 1 -3.497 2.025 -1.647 0.00 0.00 +0.210 HD ENDBRANCH 7 45 BRANCH 10 47 ATOM 47 O LIG 1 -2.289 3.187 -0.725 0.00 0.00 -0.391 OA ATOM 48 H LIG 1 -1.774 3.976 -0.478 0.00 0.00 +0.210 HD ENDBRANCH 10 47 BRANCH 39 49 ATOM 49 O LIG 1 3.231 -1.687 3.570 0.00 0.00 -0.506 OA ATOM 50 H LIG 1 3.083 -2.415 4.198 0.00 0.00 +0.292 HD ENDBRANCH 39 49 BRANCH 23 51 ATOM 51 O LIG 1 4.309 0.388 2.526 0.00 0.00 -0.504 OA ATOM 52 H LIG 1 4.040 -0.280 3.186 0.00 0.00 +0.292 HD ENDBRANCH 23 51 BRANCH 41 53 ATOM 53 N LIG 1 5.127 1.017 -2.871 0.00 0.00 -0.284 N ATOM 54 H LIG 1 5.142 1.082 -3.895 0.00 0.00 +0.166 HD BRANCH 53 55 ATOM 55 N LIG 1 6.287 1.299 -2.145 0.00 0.00 -0.227 NA ATOM 56 C LIG 1 7.052 0.074 -1.849 0.00 0.00 +0.121 C ATOM 57 C LIG 1 8.272 0.403 -0.950 0.00 0.00 +0.101 C ATOM 58 N LIG 1 9.049 1.610 -1.320 0.00 0.00 -0.303 NA ATOM 59 C LIG 1 8.865 2.679 -0.339 0.00 0.00 +0.105 C ATOM 60 C LIG 1 8.662 2.074 -2.664 0.00 0.00 +0.101 C ATOM 61 C LIG 1 7.139 2.256 -2.893 0.00 0.00 +0.121 C ENDBRANCH 53 55 ENDBRANCH 41 53 BRANCH 4 62 ATOM 62 O LIG 1 -7.051 -1.476 -0.363 0.00 0.00 -0.461 OA BRANCH 62 63 ATOM 63 C LIG 1 -8.326 -1.264 -0.787 0.00 0.00 +0.304 C ATOM 64 O LIG 1 -8.714 -0.337 -1.483 0.00 0.00 -0.251 OA ATOM 65 C LIG 1 -9.221 -2.335 -0.242 0.00 0.00 +0.136 C ENDBRANCH 62 63 ENDBRANCH 4 62 TORSDOF 9