REMARK Name = BDB001460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.703 1.002 -0.605 0.00 0.00 -0.269 N ATOM 2 C LIG 1 1.124 1.051 0.763 0.00 0.00 +0.048 A ATOM 3 C LIG 1 0.492 0.341 1.798 0.00 0.00 +0.059 A ATOM 4 C LIG 1 0.964 0.425 3.122 0.00 0.00 +0.029 A ATOM 5 C LIG 1 2.047 1.239 3.431 0.00 0.00 +0.014 A ATOM 6 C LIG 1 2.678 1.962 2.427 0.00 0.00 +0.016 A ATOM 7 I LIG 1 2.720 1.375 5.388 0.00 0.00 -0.044 I ATOM 8 C LIG 1 -0.622 -0.608 1.580 0.00 0.00 +0.250 C ATOM 9 O LIG 1 -0.585 -1.681 2.179 0.00 0.00 -0.270 OA ATOM 10 N LIG 1 -1.665 -0.242 0.749 0.00 0.00 -0.278 N ATOM 11 C LIG 1 -1.740 1.057 0.071 0.00 0.00 +0.193 C ATOM 12 C LIG 1 2.221 1.863 1.108 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -0.636 1.112 -0.997 0.00 0.00 +0.245 C ATOM 14 O LIG 1 -0.948 1.333 -2.175 0.00 0.00 -0.273 OA ENDROOT BRANCH 11 15 ATOM 15 C LIG 1 -1.843 2.273 0.994 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -1.424 3.546 0.565 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.535 4.659 1.404 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.087 4.519 2.674 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.218 5.888 3.706 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.541 3.277 3.107 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.432 2.165 2.268 0.00 0.00 +0.007 A ENDBRANCH 11 15 BRANCH 1 22 ATOM 22 C LIG 1 1.718 1.033 -1.669 0.00 0.00 +0.114 C BRANCH 22 23 ATOM 23 C LIG 1 1.692 -0.213 -2.571 0.00 0.00 +0.020 C BRANCH 23 24 ATOM 24 C LIG 1 1.836 -1.547 -1.833 0.00 0.00 +0.013 C BRANCH 24 25 ATOM 25 C LIG 1 3.167 -1.717 -1.107 0.00 0.00 +0.120 C BRANCH 25 27 ATOM 26 O LIG 1 2.536 -4.033 -0.623 0.00 0.00 -0.251 OA ATOM 27 C LIG 1 3.264 -3.071 -0.453 0.00 0.00 +0.305 C BRANCH 27 28 ATOM 28 O LIG 1 4.316 -3.146 0.386 0.00 0.00 -0.481 OA ATOM 29 H LIG 1 4.264 -4.057 0.745 0.00 0.00 +0.295 HD ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 1 22 BRANCH 10 30 ATOM 30 C LIG 1 -2.666 -1.250 0.405 0.00 0.00 +0.144 C BRANCH 30 31 ATOM 31 C LIG 1 -2.290 -2.028 -0.834 0.00 0.00 -0.030 A ATOM 32 C LIG 1 -1.474 -3.166 -0.731 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -1.084 -3.869 -1.873 0.00 0.00 +0.020 A ATOM 34 C LIG 1 -1.506 -3.438 -3.127 0.00 0.00 +0.041 A ATOM 35 CL LIG 1 -1.012 -4.289 -4.538 0.00 0.00 -0.084 Cl ATOM 36 C LIG 1 -2.318 -2.312 -3.248 0.00 0.00 +0.020 A ATOM 37 C LIG 1 -2.710 -1.609 -2.105 0.00 0.00 +0.006 A ENDBRANCH 30 31 ENDBRANCH 10 30 TORSDOF 9