REMARK Name = BDB055440 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.785 -0.065 -0.244 0.00 0.00 -0.202 N ENDROOT BRANCH 1 4 ATOM 2 C LIG 1 3.401 -0.636 1.201 0.00 0.00 +0.046 C ATOM 3 C LIG 1 3.188 0.535 0.275 0.00 0.00 -0.020 A ATOM 4 C LIG 1 1.952 0.774 -0.365 0.00 0.00 +0.055 A ATOM 5 C LIG 1 1.794 1.882 -1.208 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.834 2.780 -1.408 0.00 0.00 +0.002 A ATOM 7 C LIG 1 4.046 2.578 -0.759 0.00 0.00 +0.009 A ATOM 8 C LIG 1 4.242 1.472 0.090 0.00 0.00 -0.013 A BRANCH 8 9 ATOM 9 C LIG 1 5.541 1.348 0.768 0.00 0.00 -0.017 A ATOM 10 C LIG 1 5.690 1.747 2.107 0.00 0.00 +0.010 A ATOM 11 C LIG 1 6.925 1.637 2.751 0.00 0.00 +0.020 A ATOM 12 C LIG 1 8.021 1.127 2.060 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 9.542 0.989 2.852 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 7.896 0.729 0.731 0.00 0.00 +0.020 A ATOM 15 C LIG 1 6.660 0.842 0.087 0.00 0.00 +0.010 A ENDBRANCH 8 9 ENDBRANCH 1 4 BRANCH 1 16 ATOM 16 S LIG 1 0.013 -0.059 1.282 0.00 0.00 +0.075 S ATOM 17 O LIG 1 0.454 -1.246 1.985 0.00 0.00 -0.150 OA ATOM 18 O LIG 1 0.116 1.256 1.881 0.00 0.00 -0.150 OA BRANCH 16 19 ATOM 19 C LIG 1 -1.716 -0.251 0.818 0.00 0.00 +0.112 A ATOM 20 C LIG 1 -2.580 -1.214 1.387 0.00 0.00 -0.017 A ATOM 21 C LIG 1 -2.143 -2.087 2.536 0.00 0.00 +0.046 C ATOM 22 C LIG 1 -3.887 -1.354 0.842 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -4.830 -2.422 1.341 0.00 0.00 +0.048 C ATOM 24 C LIG 1 -4.323 -0.455 -0.150 0.00 0.00 +0.125 A ATOM 25 C LIG 1 -3.467 0.513 -0.672 0.00 0.00 +0.048 A ATOM 26 C LIG 1 -2.169 0.617 -0.188 0.00 0.00 +0.032 A BRANCH 24 27 ATOM 27 O LIG 1 -5.586 -0.590 -0.666 0.00 0.00 -0.478 OA BRANCH 27 28 ATOM 28 C LIG 1 -6.426 0.544 -0.411 0.00 0.00 +0.278 C ATOM 29 C LIG 1 -7.468 0.138 0.626 0.00 0.00 +0.064 C BRANCH 28 30 ATOM 30 C LIG 1 -7.103 0.952 -1.714 0.00 0.00 +0.346 C ATOM 31 O LIG 1 -8.301 1.000 -1.944 0.00 0.00 -0.247 OA BRANCH 30 32 ATOM 32 O LIG 1 -6.221 1.322 -2.672 0.00 0.00 -0.478 OA ATOM 33 H LIG 1 -6.785 1.516 -3.449 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 16 19 ENDBRANCH 1 16 BRANCH 1 34 ATOM 34 C LIG 1 0.775 -1.341 -0.995 0.00 0.00 +0.135 C BRANCH 34 35 ATOM 35 C LIG 1 0.408 -1.092 -2.430 0.00 0.00 +0.008 C ATOM 36 C LIG 1 1.467 -0.811 -3.467 0.00 0.00 +0.005 C ATOM 37 C LIG 1 0.735 -2.123 -3.482 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 10