REMARK Name = BDB060884 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.868 2.404 1.171 0.00 0.00 +0.239 C ATOM 2 N LIG 1 -0.373 3.007 1.236 0.00 0.00 -0.288 N ATOM 3 C LIG 1 -1.625 2.444 1.747 0.00 0.00 +0.162 C ATOM 4 C LIG 1 -2.609 3.624 1.764 0.00 0.00 +0.033 C ATOM 5 C LIG 1 -1.731 4.859 1.585 0.00 0.00 +0.021 C ATOM 6 C LIG 1 -0.581 4.350 0.735 0.00 0.00 +0.109 C ATOM 7 O LIG 1 1.820 2.969 0.620 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -2.196 1.338 0.840 0.00 0.00 +0.234 C ATOM 9 N LIG 1 -3.071 0.490 1.494 0.00 0.00 -0.302 N ATOM 10 H LIG 1 -3.572 0.869 2.289 0.00 0.00 +0.150 HD ATOM 11 O LIG 1 -1.929 1.229 -0.352 0.00 0.00 -0.274 OA BRANCH 9 12 ATOM 12 C LIG 1 -3.788 -0.536 0.735 0.00 0.00 +0.160 C BRANCH 12 13 ATOM 13 C LIG 1 -5.058 0.145 0.181 0.00 0.00 +0.237 C ATOM 14 N LIG 1 -5.458 -0.159 -1.101 0.00 0.00 -0.288 N ATOM 15 C LIG 1 -6.635 0.481 -1.706 0.00 0.00 +0.162 C ATOM 16 C LIG 1 -6.382 0.390 -3.212 0.00 0.00 +0.033 C ATOM 17 C LIG 1 -5.540 -0.873 -3.345 0.00 0.00 +0.021 C ATOM 18 C LIG 1 -4.643 -0.809 -2.118 0.00 0.00 +0.109 C ATOM 19 O LIG 1 -5.734 0.888 0.903 0.00 0.00 -0.274 OA BRANCH 15 20 ATOM 20 C LIG 1 -7.948 -0.216 -1.282 0.00 0.00 +0.231 C ATOM 21 O LIG 1 -8.873 -0.478 -2.046 0.00 0.00 -0.274 OA ATOM 22 N LIG 1 -8.100 -0.425 0.062 0.00 0.00 -0.328 N ATOM 23 H LIG 1 -7.535 0.129 0.703 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -9.023 -0.696 0.373 0.00 0.00 +0.145 HD ENDBRANCH 15 20 ENDBRANCH 12 13 BRANCH 12 25 ATOM 25 C LIG 1 -4.168 -1.685 1.673 0.00 0.00 +0.041 C BRANCH 25 26 ATOM 26 C LIG 1 -4.816 -2.870 0.958 0.00 0.00 +0.098 C BRANCH 26 27 ATOM 27 C LIG 1 -5.122 -3.998 1.919 0.00 0.00 +0.211 C ATOM 28 O LIG 1 -4.806 -4.010 3.102 0.00 0.00 -0.276 OA ATOM 29 N LIG 1 -5.782 -5.051 1.355 0.00 0.00 -0.329 N ATOM 30 H LIG 1 -6.069 -5.795 1.980 0.00 0.00 +0.145 HD ATOM 31 H LIG 1 -6.245 -4.982 0.459 0.00 0.00 +0.145 HD ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 12 25 ENDBRANCH 9 12 ENDBRANCH 3 8 BRANCH 1 32 ATOM 32 C LIG 1 1.053 1.031 1.862 0.00 0.00 +0.187 C BRANCH 32 34 ATOM 33 C LIG 1 2.150 -0.430 0.185 0.00 0.00 +0.234 C ATOM 34 N LIG 1 2.232 0.385 1.288 0.00 0.00 -0.300 N ATOM 35 H LIG 1 3.099 0.881 1.473 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 1.085 -0.859 -0.255 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 3.504 -0.721 -0.488 0.00 0.00 +0.163 C BRANCH 37 40 ATOM 38 C LIG 1 3.252 -4.371 -1.471 0.00 0.00 +0.109 C ATOM 39 C LIG 1 3.668 -3.172 -0.661 0.00 0.00 +0.211 C ATOM 40 N LIG 1 3.361 -1.965 -1.248 0.00 0.00 -0.304 N ATOM 41 H LIG 1 2.572 -1.975 -1.885 0.00 0.00 +0.149 HD ATOM 42 O LIG 1 4.230 -3.284 0.423 0.00 0.00 -0.276 OA ENDBRANCH 37 40 BRANCH 37 43 ATOM 43 C LIG 1 3.869 0.465 -1.397 0.00 0.00 +0.067 C BRANCH 43 44 ATOM 44 C LIG 1 5.360 0.586 -1.617 0.00 0.00 -0.045 A ATOM 45 C LIG 1 6.033 -0.292 -2.476 0.00 0.00 +0.007 A ATOM 46 C LIG 1 7.416 -0.194 -2.655 0.00 0.00 +0.046 A ATOM 47 C LIG 1 8.137 0.784 -1.974 0.00 0.00 +0.132 A ATOM 48 C LIG 1 7.474 1.670 -1.125 0.00 0.00 +0.046 A ATOM 49 C LIG 1 6.094 1.572 -0.944 0.00 0.00 +0.007 A BRANCH 47 50 ATOM 50 O LIG 1 9.489 0.946 -2.073 0.00 0.00 -0.404 OA BRANCH 50 51 ATOM 51 P LIG 1 10.463 -0.030 -2.882 0.00 0.00 +0.528 P ATOM 52 O LIG 1 10.283 -0.129 -4.359 0.00 0.00 -0.216 OA BRANCH 51 53 ATOM 53 O LIG 1 11.932 0.502 -2.529 0.00 0.00 -0.293 OA ATOM 54 H LIG 1 12.270 1.029 -3.277 0.00 0.00 +0.223 HD ENDBRANCH 51 53 BRANCH 51 55 ATOM 55 O LIG 1 10.469 -1.421 -2.097 0.00 0.00 -0.293 OA ATOM 56 H LIG 1 10.828 -1.314 -1.198 0.00 0.00 +0.223 HD ENDBRANCH 51 55 ENDBRANCH 50 51 ENDBRANCH 47 50 ENDBRANCH 43 44 ENDBRANCH 37 43 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 57 ATOM 57 C LIG 1 1.241 1.233 3.383 0.00 0.00 +0.141 C ATOM 58 C LIG 1 1.012 -0.070 4.143 0.00 0.00 +0.040 C BRANCH 57 59 ATOM 59 O LIG 1 2.570 1.695 3.664 0.00 0.00 -0.390 OA ATOM 60 H LIG 1 2.670 1.750 4.630 0.00 0.00 +0.210 HD ENDBRANCH 57 59 ENDBRANCH 32 57 ENDBRANCH 1 32 TORSDOF 19