REMARK Name = BDB004995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.194 -2.439 0.721 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.852 -1.520 0.520 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.094 -1.932 0.020 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.289 -3.281 -0.273 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.257 -4.204 -0.079 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.021 -3.787 0.414 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.084 -0.943 -0.138 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -2.809 0.004 0.101 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.340 -1.094 -0.695 0.00 0.00 +0.250 C ATOM 10 O LIG 1 -4.800 -2.086 -1.244 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.172 0.129 -0.626 0.00 0.00 +0.061 A ATOM 12 C LIG 1 -5.311 0.869 0.561 0.00 0.00 +0.059 A ATOM 13 C LIG 1 -6.064 2.044 0.613 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -5.980 2.538 1.944 0.00 0.00 +0.027 A ATOM 15 C LIG 1 -5.218 1.655 2.673 0.00 0.00 +0.083 A ATOM 16 C LIG 1 -6.716 2.487 -0.556 0.00 0.00 +0.010 A ATOM 17 C LIG 1 -6.613 1.737 -1.734 0.00 0.00 +0.001 A ATOM 18 N LIG 1 -4.840 0.638 1.837 0.00 0.00 -0.360 N ATOM 19 H LIG 1 -4.307 -0.177 2.114 0.00 0.00 +0.165 HD ATOM 20 C LIG 1 -5.854 0.569 -1.768 0.00 0.00 +0.015 A ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 1.528 -1.968 1.255 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 2.125 -1.057 0.285 0.00 0.00 -0.324 N ATOM 23 H LIG 1 2.195 -1.501 -0.626 0.00 0.00 +0.148 HD BRANCH 22 27 ATOM 24 C LIG 1 6.008 1.676 -0.689 0.00 0.00 +0.063 A ATOM 25 C LIG 1 5.318 0.807 0.182 0.00 0.00 +0.088 A ATOM 26 C LIG 1 4.056 0.337 -0.232 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.389 -0.542 0.647 0.00 0.00 +0.130 A ATOM 28 N LIG 1 3.899 -0.886 1.839 0.00 0.00 -0.220 NA ATOM 29 C LIG 1 5.092 -0.383 2.145 0.00 0.00 +0.223 A ATOM 30 C LIG 1 3.511 0.755 -1.473 0.00 0.00 +0.013 A ATOM 31 C LIG 1 4.205 1.615 -2.313 0.00 0.00 +0.002 A ATOM 32 N LIG 1 5.826 0.430 1.377 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 5.454 2.070 -1.923 0.00 0.00 +0.015 A BRANCH 24 37 ATOM 34 N LIG 1 7.981 1.859 0.769 0.00 0.00 -0.325 N ATOM 35 H LIG 1 8.871 2.271 1.005 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 7.515 1.245 1.431 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 7.359 2.244 -0.381 0.00 0.00 +0.244 C ATOM 38 O LIG 1 7.908 3.041 -1.135 0.00 0.00 -0.270 OA ENDBRANCH 24 37 ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 6