REMARK Name = BDB043552 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.614 -0.180 -0.178 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.179 -1.318 0.361 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.349 -0.896 1.312 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.956 0.494 1.059 0.00 0.00 +0.028 C ATOM 5 C LIG 1 1.440 1.245 -0.171 0.00 0.00 +0.064 C ATOM 6 C LIG 1 2.057 0.711 -1.475 0.00 0.00 +0.023 C ATOM 7 C LIG 1 -0.078 1.100 -0.261 0.00 0.00 +0.224 C ATOM 8 O LIG 1 -0.796 2.075 -0.486 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.669 -2.349 1.121 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.421 -1.988 2.254 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.144 -2.947 2.967 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -2.111 -4.279 2.565 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -2.995 -5.461 3.449 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.359 -4.661 1.457 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.638 -3.702 0.742 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 2.423 -1.983 1.404 0.00 0.00 -0.041 A ATOM 17 C LIG 1 2.548 -2.738 2.584 0.00 0.00 +0.024 A ATOM 18 C LIG 1 3.501 -3.752 2.680 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 3.632 -4.664 4.133 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 4.344 -4.032 1.609 0.00 0.00 +0.020 A ATOM 21 C LIG 1 4.232 -3.293 0.433 0.00 0.00 +0.002 A ATOM 22 C LIG 1 3.278 -2.278 0.331 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -1.925 -0.372 -0.889 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -1.944 -1.649 -1.706 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -2.323 -1.619 -3.170 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.909 -1.912 -2.780 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -3.102 -0.240 0.073 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.658 0.266 -0.647 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -4.766 -0.302 -1.978 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -5.662 -0.092 0.347 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -6.172 2.510 -1.027 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -4.702 2.099 -0.798 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -3.889 2.578 -2.006 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -4.204 2.765 0.489 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 1.740 2.769 -0.051 0.00 0.00 +0.159 C BRANCH 35 36 ATOM 36 N LIG 1 3.140 3.123 0.100 0.00 0.00 -0.270 N ATOM 37 N LIG 1 3.691 3.158 1.328 0.00 0.00 -0.179 NA ATOM 38 C LIG 1 4.945 3.559 1.101 0.00 0.00 +0.149 A ATOM 39 C LIG 1 5.207 3.782 -0.268 0.00 0.00 +0.096 A ATOM 40 C LIG 1 4.004 3.496 -0.887 0.00 0.00 +0.123 A BRANCH 39 41 ATOM 41 C LIG 1 6.425 4.209 -0.908 0.00 0.00 +0.340 C ATOM 42 O LIG 1 6.585 4.351 -2.111 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 O LIG 1 7.444 4.443 -0.050 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 8.181 4.709 -0.640 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 39 41 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11