REMARK Name = BDB043538 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.857 0.202 1.592 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -0.233 1.440 1.014 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.282 1.646 1.330 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.600 1.168 2.743 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.209 -0.304 2.929 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.595 -0.731 4.359 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.312 -0.388 2.752 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.991 -1.046 3.541 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.442 1.586 -0.494 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.188 2.667 -0.996 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.370 2.830 -2.372 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.801 1.920 -3.259 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.034 2.114 -4.952 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.048 0.850 -2.784 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.133 0.686 -1.409 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.733 3.092 1.127 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.233 4.144 1.913 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.653 5.456 1.685 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.020 6.732 2.651 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 2.573 5.742 0.681 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.079 4.707 -0.103 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.663 3.393 0.118 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.345 -0.028 1.413 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -3.085 1.155 2.022 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -4.124 1.988 1.307 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -4.541 1.055 2.408 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.675 -0.411 -0.033 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.024 -1.567 -0.207 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -3.751 -2.709 0.646 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -5.270 -0.835 -0.071 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -5.146 -3.082 -2.186 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -3.941 -2.155 -1.944 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -4.018 -0.968 -2.913 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -2.650 -2.948 -2.191 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 1.789 -1.321 1.913 0.00 0.00 +0.112 C BRANCH 35 36 ATOM 36 C LIG 1 3.281 -1.261 1.637 0.00 0.00 +0.217 C ATOM 37 N LIG 1 3.740 -2.119 0.658 0.00 0.00 -0.301 N ATOM 38 C LIG 1 2.974 -3.111 -0.089 0.00 0.00 +0.122 C ATOM 39 C LIG 1 3.869 -3.486 -1.264 0.00 0.00 +0.116 C ATOM 40 C LIG 1 5.273 -3.305 -0.682 0.00 0.00 +0.035 C ATOM 41 C LIG 1 5.130 -2.102 0.241 0.00 0.00 +0.108 C ATOM 42 O LIG 1 4.037 -0.489 2.220 0.00 0.00 -0.276 OA BRANCH 39 43 ATOM 43 C LIG 1 3.598 -2.587 -2.449 0.00 0.00 +0.309 C ATOM 44 O LIG 1 2.621 -1.876 -2.623 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 4.545 -2.683 -3.402 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 4.237 -2.096 -4.124 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 39 43 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11