REMARK Name = BDB004958 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.427 -2.549 -0.387 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.717 -1.772 -0.134 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.958 -2.099 -0.695 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.050 -3.225 -1.513 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.920 -4.005 -1.774 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.313 -3.669 -1.217 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.045 -1.262 -0.379 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -2.841 -0.474 0.221 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.336 -1.325 -0.868 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -4.739 -2.083 -1.742 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.225 -0.317 -0.281 0.00 0.00 +0.062 A ATOM 12 C LIG 1 -5.254 0.237 1.047 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -6.277 1.188 1.078 0.00 0.00 +0.047 A ATOM 14 C LIG 1 -6.580 1.946 2.216 0.00 0.00 +0.026 A ATOM 15 C LIG 1 -5.827 1.717 3.369 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -4.818 0.759 3.385 0.00 0.00 +0.001 A ATOM 17 N LIG 1 -6.874 1.187 -0.161 0.00 0.00 -0.360 N ATOM 18 H LIG 1 -7.661 1.767 -0.420 0.00 0.00 +0.165 HD ATOM 19 C LIG 1 -4.526 0.011 2.238 0.00 0.00 +0.011 A ATOM 20 C LIG 1 -6.266 0.276 -0.976 0.00 0.00 +0.096 A ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 1.757 -2.164 0.221 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 2.185 -0.897 -0.359 0.00 0.00 -0.324 N ATOM 23 H LIG 1 2.209 -0.959 -1.374 0.00 0.00 +0.148 HD BRANCH 22 27 ATOM 24 C LIG 1 5.710 2.429 -0.418 0.00 0.00 +0.063 A ATOM 25 C LIG 1 5.180 1.224 0.090 0.00 0.00 +0.088 A ATOM 26 C LIG 1 3.932 0.800 -0.407 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.427 -0.414 0.104 0.00 0.00 +0.130 A ATOM 28 N LIG 1 4.073 -1.119 1.045 0.00 0.00 -0.220 NA ATOM 29 C LIG 1 5.242 -0.633 1.457 0.00 0.00 +0.223 A ATOM 30 C LIG 1 3.242 1.586 -1.365 0.00 0.00 +0.013 A ATOM 31 C LIG 1 3.780 2.769 -1.851 0.00 0.00 +0.002 A ATOM 32 N LIG 1 5.828 0.488 1.022 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 5.015 3.187 -1.381 0.00 0.00 +0.015 A BRANCH 24 37 ATOM 34 N LIG 1 7.716 2.356 1.002 0.00 0.00 -0.325 N ATOM 35 H LIG 1 7.373 1.484 1.396 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 8.624 2.706 1.270 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 7.027 2.994 0.014 0.00 0.00 +0.244 C ATOM 38 O LIG 1 7.491 4.007 -0.498 0.00 0.00 -0.270 OA ENDBRANCH 24 37 ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 6