REMARK Name = BDB020772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.070 0.404 0.926 0.00 0.00 +0.192 C ATOM 2 N LIG 1 0.979 1.509 0.589 0.00 0.00 -0.257 N ATOM 3 C LIG 1 2.199 1.075 0.115 0.00 0.00 +0.250 C ATOM 4 O LIG 1 3.129 1.733 -0.312 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 2.219 -0.381 0.247 0.00 0.00 +0.045 A ATOM 6 C LIG 1 3.265 -1.250 -0.014 0.00 0.00 +0.020 A ATOM 7 C LIG 1 3.091 -2.616 0.268 0.00 0.00 -0.016 A ATOM 8 C LIG 1 1.856 -3.033 0.825 0.00 0.00 +0.007 A ATOM 9 C LIG 1 0.814 -2.131 1.082 0.00 0.00 +0.009 A ATOM 10 C LIG 1 0.996 -0.792 0.765 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -0.458 0.570 2.362 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.415 0.481 3.466 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.051 0.647 4.774 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.397 0.917 4.999 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.974 1.123 6.606 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.278 1.029 3.928 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -1.810 0.862 2.620 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 7 18 ATOM 18 C LIG 1 4.216 -3.615 -0.005 0.00 0.00 +0.085 C ATOM 19 C LIG 1 4.584 -3.636 -1.494 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.446 -3.300 0.855 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 3.785 -4.938 0.341 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 4.520 -5.545 0.153 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 7 18 BRANCH 1 23 ATOM 23 O LIG 1 -0.975 0.472 -0.044 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 -1.586 -0.738 -0.463 0.00 0.00 +0.170 C BRANCH 24 25 ATOM 25 C LIG 1 -2.732 -0.392 -1.407 0.00 0.00 -0.006 C ATOM 26 C LIG 1 -2.904 -1.256 -2.646 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -2.343 0.131 -2.778 0.00 0.00 +0.010 C BRANCH 25 29 ATOM 28 C LIG 1 -5.228 0.299 -1.494 0.00 0.00 +0.004 C ATOM 29 C LIG 1 -3.930 0.232 -0.705 0.00 0.00 +0.006 C ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 30 ATOM 30 C LIG 1 0.577 2.904 0.558 0.00 0.00 +0.146 C BRANCH 30 31 ATOM 31 C LIG 1 -0.192 3.292 -0.683 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -1.554 3.618 -0.603 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -2.271 3.958 -1.753 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -1.629 3.976 -2.989 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -2.518 4.380 -4.406 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -0.276 3.664 -3.085 0.00 0.00 +0.020 A ATOM 37 C LIG 1 0.441 3.324 -1.935 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 9