REMARK Name = BDB062417 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.512 0.336 -0.264 0.00 0.00 +0.058 A ATOM 2 C LIG 1 0.729 1.622 0.277 0.00 0.00 +0.052 A ATOM 3 C LIG 1 2.009 1.903 0.793 0.00 0.00 +0.026 A ATOM 4 C LIG 1 3.048 0.967 0.756 0.00 0.00 +0.017 A ATOM 5 C LIG 1 2.828 -0.292 0.197 0.00 0.00 +0.061 A ATOM 6 C LIG 1 1.561 -0.601 -0.311 0.00 0.00 +0.040 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -0.191 2.677 0.340 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -1.084 2.611 1.517 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -1.835 3.956 1.676 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -2.578 4.356 0.456 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -3.200 5.664 0.636 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -1.656 4.365 -0.703 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -0.925 3.013 -0.891 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 1 15 ATOM 14 C LIG 1 -1.606 -0.711 0.201 0.00 0.00 +0.252 C ATOM 15 N LIG 1 -0.767 -0.088 -0.736 0.00 0.00 -0.269 N ATOM 16 C LIG 1 -0.842 -0.385 -2.165 0.00 0.00 +0.138 C ATOM 17 O LIG 1 -1.429 -0.736 1.417 0.00 0.00 -0.270 OA BRANCH 14 22 ATOM 18 C LIG 1 -6.385 -1.080 -1.441 0.00 0.00 +0.048 C ATOM 19 C LIG 1 -5.048 -1.666 -1.084 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -3.992 -0.880 -0.593 0.00 0.00 +0.059 A ATOM 21 CL LIG 1 -4.220 0.821 -0.369 0.00 0.00 -0.082 Cl ATOM 22 C LIG 1 -2.758 -1.479 -0.305 0.00 0.00 +0.058 A ATOM 23 C LIG 1 -2.573 -2.861 -0.454 0.00 0.00 +0.040 A ATOM 24 C LIG 1 -3.622 -3.663 -0.892 0.00 0.00 +0.061 A ATOM 25 C LIG 1 -4.832 -3.043 -1.244 0.00 0.00 +0.148 A ATOM 26 F LIG 1 -5.821 -3.811 -1.731 0.00 0.00 -0.203 F BRANCH 24 27 ATOM 27 N LIG 1 -3.397 -5.018 -1.180 0.00 0.00 -0.356 N ATOM 28 H LIG 1 -4.261 -5.554 -1.251 0.00 0.00 +0.142 HD ATOM 29 H LIG 1 -2.707 -5.469 -0.586 0.00 0.00 +0.142 HD ENDBRANCH 24 27 ENDBRANCH 14 22 ENDBRANCH 1 15 BRANCH 5 30 ATOM 30 C LIG 1 3.884 -1.339 0.120 0.00 0.00 +0.344 C ATOM 31 O LIG 1 3.711 -2.415 -0.435 0.00 0.00 -0.245 OA BRANCH 30 32 ATOM 32 O LIG 1 5.028 -0.894 0.753 0.00 0.00 -0.422 OA BRANCH 32 33 ATOM 33 C LIG 1 6.067 -1.827 0.739 0.00 0.00 +0.132 A ATOM 34 C LIG 1 7.097 -1.668 -0.185 0.00 0.00 +0.046 A ATOM 35 C LIG 1 8.165 -2.564 -0.172 0.00 0.00 +0.004 A ATOM 36 C LIG 1 8.201 -3.596 0.769 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.170 -3.733 1.702 0.00 0.00 +0.004 A ATOM 38 C LIG 1 6.099 -2.841 1.695 0.00 0.00 +0.046 A ENDBRANCH 32 33 ENDBRANCH 30 32 ENDBRANCH 5 30 TORSDOF 7