REMARK Name = BDB024902 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.444 -1.326 0.408 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.670 -0.152 0.369 0.00 0.00 -0.234 N ATOM 3 C LIG 1 5.291 1.156 0.695 0.00 0.00 +0.082 C ATOM 4 C LIG 1 6.276 1.597 -0.403 0.00 0.00 +0.028 C ATOM 5 C LIG 1 4.299 2.311 0.907 0.00 0.00 +0.027 C ATOM 6 C LIG 1 3.071 1.834 1.647 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.430 0.766 0.811 0.00 0.00 +0.002 A ATOM 8 C LIG 1 1.029 0.681 0.661 0.00 0.00 +0.094 A ATOM 9 N LIG 1 0.057 1.496 1.183 0.00 0.00 -0.229 NA ATOM 10 C LIG 1 -1.096 0.993 0.784 0.00 0.00 +0.142 A ATOM 11 N LIG 1 -0.898 -0.106 -0.032 0.00 0.00 -0.322 N ATOM 12 C LIG 1 0.462 -0.339 -0.094 0.00 0.00 +0.070 A ATOM 13 C LIG 1 1.244 -1.312 -0.719 0.00 0.00 +0.030 A ATOM 14 C LIG 1 2.633 -1.227 -0.558 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.242 -0.214 0.197 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.044 -2.467 0.203 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -1.945 -0.898 -0.676 0.00 0.00 +0.090 C ATOM 18 C LIG 1 -2.084 -2.295 -0.053 0.00 0.00 +0.039 C ATOM 19 C LIG 1 -3.297 -3.060 -0.613 0.00 0.00 +0.100 C ATOM 20 C LIG 1 -3.643 -2.688 -2.061 0.00 0.00 +0.015 C ATOM 21 C LIG 1 -2.422 -2.201 -2.830 0.00 0.00 +0.003 C ATOM 22 C LIG 1 -1.832 -0.932 -2.214 0.00 0.00 +0.025 C BRANCH 19 23 ATOM 23 C LIG 1 -4.524 -2.899 0.259 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -5.307 -3.783 0.559 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.741 -1.631 0.658 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -5.564 -1.696 1.193 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 19 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.569 -2.242 0.840 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.744 -1.079 0.755 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.430 1.553 1.190 0.00 0.00 +0.201 C BRANCH 29 30 ATOM 30 O LIG 1 -2.235 2.156 2.475 0.00 0.00 -0.382 OA ATOM 31 H LIG 1 -1.284 2.389 2.523 0.00 0.00 +0.210 HD ENDBRANCH 29 30 BRANCH 29 32 ATOM 32 C LIG 1 -2.909 2.594 0.178 0.00 0.00 +0.182 C BRANCH 32 33 ATOM 33 N LIG 1 -4.345 2.819 0.253 0.00 0.00 -0.267 N ATOM 34 N LIG 1 -4.824 4.030 0.601 0.00 0.00 -0.178 NA ATOM 35 C LIG 1 -6.150 3.881 0.521 0.00 0.00 +0.154 A ATOM 36 C LIG 1 -6.514 2.598 0.081 0.00 0.00 +0.078 A ATOM 37 CL LIG 1 -8.082 2.018 -0.168 0.00 0.00 -0.080 Cl ATOM 38 C LIG 1 -5.326 1.937 -0.112 0.00 0.00 +0.128 A ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 10 29 TORSDOF 8