REMARK Name = BDB054928 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.084 -3.372 -1.131 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -2.072 -1.861 -1.556 0.00 0.00 +0.060 C ATOM 3 C LIG 1 -2.028 -1.735 -3.083 0.00 0.00 +0.014 C ATOM 4 C LIG 1 -3.296 -1.132 -0.900 0.00 0.00 +0.187 C ATOM 5 C LIG 1 -3.585 0.386 -1.144 0.00 0.00 +0.056 C ATOM 6 C LIG 1 -3.857 0.729 -2.615 0.00 0.00 +0.014 C ATOM 7 C LIG 1 -2.601 1.429 -0.527 0.00 0.00 +0.126 C ATOM 8 C LIG 1 -2.874 1.839 0.957 0.00 0.00 +0.044 C ATOM 9 C LIG 1 -4.295 2.382 1.157 0.00 0.00 +0.013 C ATOM 10 C LIG 1 -1.819 2.816 1.571 0.00 0.00 +0.126 C ATOM 11 C LIG 1 -1.286 3.979 0.682 0.00 0.00 +0.037 C ATOM 12 C LIG 1 -2.378 4.970 0.282 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -0.191 4.758 1.408 0.00 0.00 -0.021 C ATOM 14 C LIG 1 1.050 5.028 0.965 0.00 0.00 -0.003 C ATOM 15 C LIG 1 1.551 4.692 -0.348 0.00 0.00 +0.008 C ATOM 16 C LIG 1 2.833 4.506 -0.708 0.00 0.00 +0.012 C ATOM 17 C LIG 1 3.221 4.194 -2.125 0.00 0.00 +0.049 C ATOM 18 C LIG 1 4.000 4.632 0.216 0.00 0.00 +0.244 C ATOM 19 O LIG 1 4.435 5.740 0.518 0.00 0.00 -0.270 OA ATOM 20 N LIG 1 4.677 3.476 0.515 0.00 0.00 -0.279 N ATOM 21 H LIG 1 5.683 3.577 0.603 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 4.183 2.160 0.602 0.00 0.00 +0.080 A ATOM 23 C LIG 1 2.904 1.898 1.068 0.00 0.00 +0.073 A ATOM 24 C LIG 1 2.456 0.587 1.166 0.00 0.00 +0.127 A ATOM 25 C LIG 1 3.276 -0.505 0.826 0.00 0.00 +0.045 A ATOM 26 C LIG 1 4.561 -0.266 0.280 0.00 0.00 +0.071 A ATOM 27 C LIG 1 5.292 -1.390 -0.234 0.00 0.00 +0.135 A ATOM 28 C LIG 1 4.758 -2.694 -0.291 0.00 0.00 +0.034 A ATOM 29 C LIG 1 5.487 -3.843 -0.920 0.00 0.00 +0.051 C ATOM 30 C LIG 1 3.519 -2.878 0.301 0.00 0.00 +0.144 A ATOM 31 O LIG 1 2.846 -4.079 0.318 0.00 0.00 -0.444 OA ATOM 32 C LIG 1 1.604 -3.836 1.024 0.00 0.00 +0.314 C ATOM 33 C LIG 1 1.788 -2.479 1.665 0.00 0.00 +0.250 C ATOM 34 O LIG 1 1.219 -2.052 2.656 0.00 0.00 -0.284 OA ATOM 35 C LIG 1 1.357 -4.937 2.041 0.00 0.00 +0.114 C ATOM 36 O LIG 1 0.433 -3.594 0.231 0.00 0.00 -0.453 OA ATOM 37 C LIG 1 0.256 -4.284 -0.927 0.00 0.00 +0.190 C ATOM 38 C LIG 1 2.865 -1.836 0.931 0.00 0.00 +0.079 A ATOM 39 C LIG 1 5.013 1.086 0.251 0.00 0.00 +0.149 A ATOM 40 C LIG 1 -0.890 -4.168 -1.612 0.00 0.00 +0.042 C ENDROOT BRANCH 1 42 ATOM 41 C LIG 1 -3.767 -5.030 -0.828 0.00 0.00 +0.194 C ATOM 42 O LIG 1 -3.261 -3.998 -1.667 0.00 0.00 -0.375 OA ENDBRANCH 1 42 BRANCH 7 43 ATOM 43 O LIG 1 -1.258 0.995 -0.716 0.00 0.00 -0.391 OA ATOM 44 H LIG 1 -0.939 0.588 0.114 0.00 0.00 +0.210 HD ENDBRANCH 7 43 BRANCH 10 45 ATOM 45 O LIG 1 -0.707 2.007 2.007 0.00 0.00 -0.391 OA ATOM 46 H LIG 1 -1.008 1.537 2.810 0.00 0.00 +0.210 HD ENDBRANCH 10 45 BRANCH 27 47 ATOM 47 O LIG 1 6.555 -1.134 -0.725 0.00 0.00 -0.506 OA ATOM 48 H LIG 1 6.953 -1.956 -1.059 0.00 0.00 +0.292 HD ENDBRANCH 27 47 BRANCH 24 49 ATOM 49 O LIG 1 1.149 0.371 1.494 0.00 0.00 -0.506 OA ATOM 50 H LIG 1 0.692 1.229 1.633 0.00 0.00 +0.292 HD ENDBRANCH 24 49 BRANCH 39 51 ATOM 51 O LIG 1 6.277 1.407 -0.200 0.00 0.00 -0.504 OA ATOM 52 H LIG 1 6.711 0.561 -0.435 0.00 0.00 +0.292 HD ENDBRANCH 39 51 BRANCH 4 53 ATOM 53 O LIG 1 -3.168 -1.324 0.538 0.00 0.00 -0.461 OA BRANCH 53 54 ATOM 54 C LIG 1 -4.308 -1.570 1.242 0.00 0.00 +0.304 C ATOM 55 O LIG 1 -5.443 -1.571 0.787 0.00 0.00 -0.251 OA ATOM 56 C LIG 1 -3.969 -1.818 2.680 0.00 0.00 +0.136 C ENDBRANCH 53 54 ENDBRANCH 4 53 TORSDOF 8