REMARK Name = BDB024906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.663 0.115 -0.174 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.640 -0.675 0.382 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.011 -1.894 1.130 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.295 -1.570 2.602 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.983 -3.007 0.954 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.622 -2.552 1.426 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.256 -1.221 0.833 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.892 -0.843 0.795 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.199 -1.549 1.233 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.257 -0.804 0.956 0.00 0.00 +0.144 A ATOM 11 N LIG 1 -0.870 0.402 0.396 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.505 0.381 0.267 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.440 1.281 -0.237 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.792 0.907 -0.188 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.234 -0.321 0.332 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.527 1.105 -0.884 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.766 1.493 0.019 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -1.522 2.783 0.825 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -2.505 3.904 0.449 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -2.562 4.120 -1.068 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.814 2.828 -1.845 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.794 1.749 -1.493 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -3.887 3.648 1.022 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -4.287 2.616 1.533 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.692 4.723 0.926 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.540 4.435 1.328 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.992 0.416 -0.383 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.910 -0.347 0.155 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.680 -1.223 1.251 0.00 0.00 +0.214 C BRANCH 29 30 ATOM 30 C LIG 1 -3.602 -1.360 0.052 0.00 0.00 +0.031 A ATOM 31 C LIG 1 -3.276 -2.129 -1.085 0.00 0.00 +0.126 A ATOM 32 C LIG 1 -4.173 -2.195 -2.159 0.00 0.00 +0.047 A ATOM 33 C LIG 1 -5.390 -1.510 -2.115 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -5.721 -0.763 -0.991 0.00 0.00 +0.042 A ATOM 35 CL LIG 1 -7.214 0.089 -0.939 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -4.845 -0.693 0.087 0.00 0.00 +0.030 A BRANCH 31 37 ATOM 37 O LIG 1 -2.069 -2.772 -1.054 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -1.688 -3.544 -2.183 0.00 0.00 +0.277 C ENDBRANCH 31 37 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 O LIG 1 -2.635 -2.482 1.932 0.00 0.00 -0.379 OA ATOM 40 H LIG 1 -1.704 -2.773 1.844 0.00 0.00 +0.211 HD ENDBRANCH 29 39 ENDBRANCH 10 29 TORSDOF 8