REMARK Name = BDB005080 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.275 -2.503 -0.171 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.720 -1.555 0.126 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.966 -1.586 -0.512 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -2.215 -2.581 -1.458 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.233 -3.527 -1.764 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.006 -3.489 -1.127 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.894 -0.597 -0.151 0.00 0.00 -0.280 N ATOM 8 H LIG 1 -2.617 0.086 0.551 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.178 -0.400 -0.624 0.00 0.00 +0.269 C ATOM 10 O LIG 1 -4.755 -1.073 -1.470 0.00 0.00 -0.268 OA BRANCH 9 11 ATOM 11 C LIG 1 -4.821 0.762 0.022 0.00 0.00 +0.155 A ATOM 12 C LIG 1 -6.135 1.268 -0.208 0.00 0.00 +0.033 A ATOM 13 C LIG 1 -6.254 2.363 0.641 0.00 0.00 +0.067 A ATOM 14 C LIG 1 -7.408 3.149 0.722 0.00 0.00 +0.029 A ATOM 15 C LIG 1 -8.480 2.792 -0.103 0.00 0.00 +0.017 A ATOM 16 C LIG 1 -8.387 1.699 -0.964 0.00 0.00 +0.019 A ATOM 17 BR LIG 1 -9.863 1.253 -2.063 0.00 0.00 -0.050 Br ATOM 18 N LIG 1 -5.057 2.443 1.298 0.00 0.00 -0.276 N ATOM 19 H LIG 1 -4.787 3.125 1.998 0.00 0.00 +0.189 HD ATOM 20 C LIG 1 -7.225 0.924 -1.032 0.00 0.00 +0.027 A ATOM 21 N LIG 1 -4.168 1.496 0.952 0.00 0.00 -0.168 NA ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 1.617 -2.438 0.522 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 2.320 -1.245 0.063 0.00 0.00 -0.324 N ATOM 24 H LIG 1 2.375 -1.230 -0.952 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 6.443 1.281 0.384 0.00 0.00 +0.063 A ATOM 26 C LIG 1 5.659 0.174 0.774 0.00 0.00 +0.088 A ATOM 27 C LIG 1 4.374 0.057 0.210 0.00 0.00 +0.041 A ATOM 28 C LIG 1 3.611 -1.064 0.601 0.00 0.00 +0.130 A ATOM 29 N LIG 1 4.059 -1.958 1.495 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 5.283 -1.757 1.978 0.00 0.00 +0.223 A ATOM 31 C LIG 1 3.898 1.041 -0.693 0.00 0.00 +0.013 A ATOM 32 C LIG 1 4.684 2.125 -1.060 0.00 0.00 +0.002 A ATOM 33 N LIG 1 6.103 -0.750 1.657 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 5.956 2.241 -0.524 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 8.371 0.627 1.764 0.00 0.00 -0.325 N ATOM 36 H LIG 1 7.838 -0.178 2.082 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 9.296 0.796 2.131 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 7.829 1.526 0.896 0.00 0.00 +0.244 C ATOM 39 O LIG 1 8.476 2.509 0.551 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 6