REMARK Name = BDB055053 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.415 -0.648 0.561 0.00 0.00 -0.280 N ATOM 2 C LIG 1 -0.889 0.062 0.525 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.069 -0.868 0.974 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.830 -2.341 0.584 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -0.827 -2.471 -0.562 0.00 0.00 +0.086 C ATOM 6 C LIG 1 0.503 -1.873 -0.122 0.00 0.00 +0.220 C ATOM 7 O LIG 1 1.572 -2.407 -0.404 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -0.915 1.362 1.329 0.00 0.00 -0.026 A ATOM 9 C LIG 1 -1.096 2.586 0.664 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -1.130 3.786 1.378 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.981 3.773 2.763 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -1.020 5.251 3.642 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -0.795 2.570 3.440 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -0.761 1.370 2.727 0.00 0.00 +0.007 A ENDBRANCH 2 8 BRANCH 3 15 ATOM 15 C LIG 1 -3.416 -0.339 0.483 0.00 0.00 -0.041 A ATOM 16 C LIG 1 -4.241 0.372 1.373 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.465 0.892 0.947 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 -6.454 1.762 2.054 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -5.889 0.714 -0.366 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -5.081 0.013 -1.259 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -3.853 -0.507 -0.840 0.00 0.00 +0.004 A ENDBRANCH 3 15 BRANCH 1 22 ATOM 22 C LIG 1 1.684 0.132 0.668 0.00 0.00 +0.185 C BRANCH 22 24 ATOM 23 C LIG 1 2.342 -1.071 2.830 0.00 0.00 +0.006 C ATOM 24 C LIG 1 2.800 -0.580 1.464 0.00 0.00 +0.030 C ENDBRANCH 22 24 BRANCH 22 25 ATOM 25 C LIG 1 2.118 0.618 -0.733 0.00 0.00 +0.328 C ATOM 26 O LIG 1 1.333 0.819 -1.655 0.00 0.00 -0.249 OA BRANCH 25 27 ATOM 27 O LIG 1 3.453 0.871 -0.775 0.00 0.00 -0.458 OA BRANCH 27 28 ATOM 28 C LIG 1 4.087 1.337 -1.994 0.00 0.00 +0.105 C ATOM 29 C LIG 1 3.942 0.313 -3.124 0.00 0.00 +0.055 C ATOM 30 C LIG 1 5.575 1.462 -1.633 0.00 0.00 +0.055 C ATOM 31 C LIG 1 3.564 2.719 -2.399 0.00 0.00 +0.055 C ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 1 22 BRANCH 5 32 ATOM 32 C LIG 1 -0.656 -3.932 -1.001 0.00 0.00 +0.133 C BRANCH 32 33 ATOM 33 C LIG 1 -1.819 -4.402 -1.829 0.00 0.00 +0.305 C ATOM 34 O LIG 1 -2.710 -3.717 -2.304 0.00 0.00 -0.251 OA BRANCH 33 35 ATOM 35 O LIG 1 -1.793 -5.732 -2.032 0.00 0.00 -0.481 OA ATOM 36 H LIG 1 -2.577 -5.911 -2.592 0.00 0.00 +0.295 HD ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10