REMARK Name = BDB001461 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.260 -0.968 0.393 0.00 0.00 -0.275 N ATOM 2 C LIG 1 -0.685 0.236 -0.231 0.00 0.00 +0.194 C ATOM 3 C LIG 1 0.628 0.509 0.529 0.00 0.00 +0.245 C ATOM 4 O LIG 1 0.744 1.384 1.391 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 1.718 -0.319 0.193 0.00 0.00 -0.269 N ATOM 6 C LIG 1 1.632 -1.460 -0.679 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.500 -2.300 -0.769 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.490 -3.399 -1.653 0.00 0.00 +0.029 A ATOM 9 C LIG 1 1.591 -3.671 -2.455 0.00 0.00 +0.014 A ATOM 10 C LIG 1 2.718 -2.866 -2.375 0.00 0.00 +0.016 A ATOM 11 I LIG 1 1.558 -5.287 -3.756 0.00 0.00 -0.044 I ATOM 12 C LIG 1 2.738 -1.781 -1.491 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -0.688 -2.209 0.122 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -1.127 -3.265 0.576 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -1.639 1.393 -0.514 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -1.668 2.602 0.196 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -2.579 3.613 -0.136 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.474 3.430 -1.185 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.601 4.669 -1.575 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.462 2.248 -1.914 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.551 1.242 -1.583 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 23 ATOM 22 C LIG 1 -1.763 -0.104 2.703 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -2.260 -0.901 1.491 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 C LIG 1 -3.665 -0.583 0.991 0.00 0.00 -0.027 A ATOM 25 C LIG 1 -4.275 -1.467 0.081 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -5.557 -1.220 -0.416 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -6.250 -0.087 -0.002 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -7.822 0.229 -0.623 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -5.676 0.792 0.911 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.393 0.543 1.409 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 5 31 ATOM 31 C LIG 1 3.017 0.037 0.781 0.00 0.00 +0.114 C BRANCH 31 32 ATOM 32 C LIG 1 3.674 1.233 0.084 0.00 0.00 +0.020 C BRANCH 32 33 ATOM 33 C LIG 1 4.968 1.720 0.749 0.00 0.00 +0.013 C BRANCH 33 34 ATOM 34 C LIG 1 6.024 0.661 1.076 0.00 0.00 +0.120 C BRANCH 34 35 ATOM 35 C LIG 1 6.592 -0.048 -0.133 0.00 0.00 +0.305 C ATOM 36 O LIG 1 6.064 -0.104 -1.232 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 7.755 -0.682 0.137 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 8.069 -0.576 1.056 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9