REMARK Name = BDB052177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.911 -0.416 -0.853 0.00 0.00 -0.027 A ATOM 2 C LIG 1 0.308 -0.780 -0.264 0.00 0.00 +0.050 A ATOM 3 C LIG 1 0.917 -2.003 -0.563 0.00 0.00 +0.121 A ATOM 4 C LIG 1 0.298 -2.877 -1.455 0.00 0.00 +0.045 A ATOM 5 C LIG 1 -0.917 -2.526 -2.049 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.518 -1.303 -1.751 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -1.567 0.902 -0.519 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 -4.003 0.897 -0.247 0.00 0.00 +0.409 C ATOM 9 N LIG 1 -2.747 0.725 0.313 0.00 0.00 -0.252 N ATOM 10 O LIG 1 -4.188 1.082 -1.446 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 -5.016 0.831 0.707 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 -10.357 1.632 -1.068 0.00 0.00 +0.044 C ATOM 13 C LIG 1 -8.951 1.434 -0.583 0.00 0.00 -0.050 A ATOM 14 C LIG 1 -8.032 2.492 -0.627 0.00 0.00 +0.007 A ATOM 15 C LIG 1 -6.714 2.302 -0.209 0.00 0.00 +0.047 A ATOM 16 C LIG 1 -6.314 1.042 0.228 0.00 0.00 +0.133 A ATOM 17 C LIG 1 -7.212 -0.021 0.285 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -8.528 0.175 -0.133 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 -2.555 0.528 1.753 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 -2.474 1.821 2.554 0.00 0.00 +0.322 C ATOM 21 O LIG 1 -2.320 1.891 3.765 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -2.577 2.951 1.826 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -2.521 3.671 2.488 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 2.098 -2.223 0.090 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 2.864 -3.359 -0.311 0.00 0.00 +0.235 C BRANCH 25 26 ATOM 26 C LIG 1 4.194 -3.364 0.443 0.00 0.00 +0.100 C BRANCH 26 27 ATOM 27 C LIG 1 5.119 -2.277 0.019 0.00 0.00 +0.086 A ATOM 28 C LIG 1 5.777 -2.090 -1.179 0.00 0.00 +0.126 A ATOM 29 C LIG 1 5.837 -2.811 -2.462 0.00 0.00 +0.088 C ATOM 30 O LIG 1 6.516 -0.946 -1.079 0.00 0.00 -0.440 OA ATOM 31 C LIG 1 6.278 -0.496 0.193 0.00 0.00 +0.228 A ATOM 32 N LIG 1 5.462 -1.264 0.888 0.00 0.00 -0.214 NA BRANCH 31 33 ATOM 33 C LIG 1 6.948 0.739 0.595 0.00 0.00 +0.037 A ATOM 34 C LIG 1 7.798 1.442 -0.275 0.00 0.00 +0.014 A ATOM 35 C LIG 1 8.425 2.622 0.138 0.00 0.00 +0.021 A ATOM 36 C LIG 1 8.208 3.110 1.425 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 8.979 4.561 1.931 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 7.369 2.428 2.302 0.00 0.00 +0.021 A ATOM 39 C LIG 1 6.743 1.248 1.887 0.00 0.00 +0.014 A ENDBRANCH 31 33 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 12