REMARK Name = BDB032828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -0.393 0.059 -0.364 0.00 0.00 -0.445 OA ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.190 0.548 1.085 0.00 0.00 -0.251 N ATOM 3 H LIG 1 0.404 1.085 1.423 0.00 0.00 +0.158 HD ATOM 4 C LIG 1 0.903 -0.182 -0.033 0.00 0.00 +0.405 C ATOM 5 O LIG 1 1.635 -0.930 -0.660 0.00 0.00 -0.226 OA BRANCH 2 10 ATOM 6 C LIG 1 6.010 1.032 4.188 0.00 0.00 +0.045 C ATOM 7 C LIG 1 4.777 0.884 3.334 0.00 0.00 -0.029 A ATOM 8 C LIG 1 4.745 0.041 2.201 0.00 0.00 -0.040 A ATOM 9 C LIG 1 3.557 -0.067 1.444 0.00 0.00 +0.027 A ATOM 10 C LIG 1 2.399 0.623 1.798 0.00 0.00 +0.038 A ATOM 11 C LIG 1 2.426 1.438 2.929 0.00 0.00 +0.043 A ATOM 12 C LIG 1 3.594 1.564 3.687 0.00 0.00 +0.046 A ATOM 13 CL LIG 1 3.514 2.584 5.085 0.00 0.00 -0.083 Cl BRANCH 8 14 ATOM 14 C LIG 1 5.946 -0.766 1.731 0.00 0.00 +0.056 C BRANCH 14 15 ATOM 15 C LIG 1 6.927 0.038 0.838 0.00 0.00 +0.086 C ATOM 16 N LIG 1 6.310 0.274 -0.494 0.00 0.00 -0.298 NA ATOM 17 C LIG 1 6.186 1.694 -0.806 0.00 0.00 +0.105 C ATOM 18 C LIG 1 7.011 -0.449 -1.568 0.00 0.00 +0.112 C ATOM 19 C LIG 1 7.363 -1.881 -1.139 0.00 0.00 +0.175 C ATOM 20 O LIG 1 8.191 -1.953 0.031 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 8.278 -0.713 0.737 0.00 0.00 +0.179 C ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 2 10 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 -0.831 -0.655 -1.522 0.00 0.00 +0.269 C BRANCH 22 23 ATOM 23 C LIG 1 -2.276 -0.293 -1.760 0.00 0.00 -0.010 A ATOM 24 C LIG 1 -3.302 -1.113 -1.268 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -4.606 -0.715 -1.494 0.00 0.00 +0.042 A ATOM 26 C LIG 1 -5.854 -1.376 -1.099 0.00 0.00 +0.248 C ATOM 27 N LIG 1 -6.898 -0.529 -1.458 0.00 0.00 -0.282 N ATOM 28 C LIG 1 -6.415 0.579 -2.282 0.00 0.00 +0.144 C ATOM 29 O LIG 1 -5.914 -2.468 -0.569 0.00 0.00 -0.270 OA ATOM 30 C LIG 1 -4.933 0.450 -2.179 0.00 0.00 -0.018 A ATOM 31 C LIG 1 -3.937 1.274 -2.668 0.00 0.00 +0.006 A ATOM 32 C LIG 1 -2.605 0.899 -2.449 0.00 0.00 +0.007 A BRANCH 27 33 ATOM 33 C LIG 1 -8.303 -0.955 -1.453 0.00 0.00 +0.163 C ATOM 34 C LIG 1 -9.248 0.167 -1.914 0.00 0.00 +0.240 C ATOM 35 O LIG 1 -9.342 0.515 -3.091 0.00 0.00 -0.273 OA ATOM 36 N LIG 1 -9.879 0.889 -0.930 0.00 0.00 -0.255 N ATOM 37 H LIG 1 -10.420 1.683 -1.245 0.00 0.00 +0.158 HD ATOM 38 C LIG 1 -9.654 0.828 0.422 0.00 0.00 +0.219 C ATOM 39 O LIG 1 -10.083 1.702 1.170 0.00 0.00 -0.275 OA ATOM 40 C LIG 1 -8.808 -0.318 0.919 0.00 0.00 +0.098 C ATOM 41 C LIG 1 -8.789 -1.458 -0.087 0.00 0.00 +0.041 C ENDBRANCH 27 33 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 7