REMARK Name = BDB056666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.281 -0.037 -0.864 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.258 0.587 0.062 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.716 0.700 -0.471 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.771 0.547 -1.993 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.087 -0.749 -2.464 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.120 -0.738 -4.011 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.624 -0.743 -2.012 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.221 -1.374 -2.653 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.265 -0.062 1.447 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.316 -1.454 1.619 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.348 -2.015 2.899 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.339 -1.190 4.019 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.389 -1.881 5.593 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.298 0.193 3.871 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.263 0.754 2.592 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.398 1.990 -0.018 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.983 3.250 -0.481 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.615 4.412 -0.034 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.086 5.944 -0.611 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.664 4.340 0.877 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.084 3.098 1.348 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.456 1.932 0.905 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.181 0.054 -0.580 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 1.573 1.334 0.132 0.00 0.00 +0.011 C ATOM 25 C LIG 1 2.829 2.074 -0.265 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.486 2.668 -0.575 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.721 -1.200 0.156 0.00 0.00 +0.131 C BRANCH 27 29 ATOM 28 C LIG 1 3.561 -2.192 -1.151 0.00 0.00 +0.131 C ATOM 29 N LIG 1 3.209 -1.312 -0.015 0.00 0.00 -0.182 NA BRANCH 29 30 ATOM 30 S LIG 1 4.041 -1.630 1.437 0.00 0.00 +0.034 S ATOM 31 O LIG 1 3.671 -0.596 2.381 0.00 0.00 -0.158 OA ATOM 32 O LIG 1 3.842 -3.030 1.747 0.00 0.00 -0.158 OA BRANCH 30 33 ATOM 33 C LIG 1 5.814 -1.449 1.073 0.00 0.00 +0.148 C ATOM 34 C LIG 1 6.236 -0.038 0.758 0.00 0.00 +0.029 C ATOM 35 C LIG 1 6.607 -0.659 2.079 0.00 0.00 +0.029 C ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 27 29 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -2.815 -2.006 -1.947 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -2.138 -3.299 -2.323 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -2.310 -3.931 -3.350 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -1.282 -3.726 -1.376 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -0.867 -4.520 -1.778 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11