REMARK Name = BDB005429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.080 0.797 0.062 0.00 0.00 +0.149 A ATOM 2 N LIG 1 1.143 -0.242 0.041 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.049 0.347 0.328 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.475 -0.016 0.468 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.029 1.327 0.833 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.044 2.356 0.803 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.175 3.555 0.994 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.189 1.669 0.506 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.494 1.965 0.320 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.429 1.581 0.938 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.326 0.711 1.597 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.901 -0.470 2.424 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.710 0.982 1.551 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.202 2.117 0.912 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.315 3.000 0.316 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -5.914 4.409 -0.470 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -3.945 2.741 0.331 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.058 -0.593 -0.813 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.144 0.166 -1.995 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.667 -0.389 -3.166 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.105 -1.710 -3.170 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.745 -2.396 -4.611 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.024 -2.481 -2.014 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.502 -1.926 -0.842 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 4.445 0.293 0.728 0.00 0.00 +0.230 A ATOM 26 C LIG 1 3.502 0.675 -0.207 0.00 0.00 +0.097 A ATOM 27 C LIG 1 4.029 1.022 -1.431 0.00 0.00 +0.131 A ATOM 28 N LIG 1 5.339 0.933 -1.741 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 6.152 0.504 -0.773 0.00 0.00 +0.216 A ATOM 30 N LIG 1 5.766 0.190 0.465 0.00 0.00 -0.179 NA BRANCH 29 31 ATOM 31 N LIG 1 7.496 0.418 -1.065 0.00 0.00 -0.327 N ATOM 32 H LIG 1 7.714 1.040 -1.832 0.00 0.00 +0.145 HD ATOM 33 H LIG 1 8.039 0.523 -0.220 0.00 0.00 +0.145 HD ENDBRANCH 29 31 BRANCH 25 35 ATOM 34 C LIG 1 5.041 -0.267 2.929 0.00 0.00 +0.279 C ATOM 35 O LIG 1 3.993 -0.035 1.995 0.00 0.00 -0.479 OA ENDBRANCH 25 35 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.317 -1.649 -0.303 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.665 -1.852 -1.777 0.00 0.00 +0.030 C ATOM 38 C LIG 1 2.270 -2.409 0.617 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 6