REMARK Name = BDB017963 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.915 0.103 -0.679 0.00 0.00 -0.007 A ATOM 2 C LIG 1 -1.920 -0.889 -0.544 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.695 -0.538 0.000 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.488 -1.369 0.209 0.00 0.00 +0.250 C ATOM 5 N LIG 1 1.486 -0.558 0.727 0.00 0.00 -0.254 N ATOM 6 C LIG 1 1.000 0.811 0.992 0.00 0.00 +0.194 C ATOM 7 O LIG 1 0.545 -2.552 -0.068 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.397 0.746 0.423 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.363 1.722 0.318 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.127 2.971 0.738 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -2.613 1.410 -0.226 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 1.816 1.927 0.332 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.057 1.913 -1.058 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.797 2.925 -1.678 0.00 0.00 +0.020 A ATOM 15 C LIG 1 3.293 3.979 -0.921 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 4.208 5.223 -1.678 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 3.045 4.036 0.447 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.306 3.022 1.066 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 0.726 1.017 2.386 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 1.680 0.606 3.345 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 -4.286 -0.277 -1.251 0.00 0.00 +0.132 C BRANCH 21 22 ATOM 22 C LIG 1 -5.165 -0.976 -0.194 0.00 0.00 +0.077 A ATOM 23 N LIG 1 -5.624 -2.220 -0.521 0.00 0.00 -0.257 NA ATOM 24 C LIG 1 -6.403 -2.855 0.382 0.00 0.00 +0.111 A ATOM 25 C LIG 1 -6.761 -2.314 1.605 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -6.295 -1.045 1.924 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -5.489 -0.362 1.017 0.00 0.00 +0.026 A ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 -4.454 1.506 -3.125 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -5.103 0.875 -1.894 0.00 0.00 +0.043 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 -4.041 -1.221 -2.318 0.00 0.00 -0.378 OA ATOM 31 H LIG 1 -4.628 -1.979 -2.112 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 2.895 -0.976 0.864 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 C LIG 1 3.684 -0.876 -0.442 0.00 0.00 -0.026 A ATOM 34 C LIG 1 4.845 -0.081 -0.484 0.00 0.00 +0.007 A ATOM 35 C LIG 1 5.588 0.044 -1.660 0.00 0.00 +0.020 A ATOM 36 C LIG 1 5.185 -0.633 -2.807 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 6.093 -0.475 -4.259 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 4.051 -1.439 -2.784 0.00 0.00 +0.020 A ATOM 39 C LIG 1 3.307 -1.564 -1.606 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 3.034 -2.381 1.481 0.00 0.00 +0.147 C BRANCH 40 41 ATOM 41 C LIG 1 4.386 -2.556 2.119 0.00 0.00 +0.307 C ATOM 42 O LIG 1 5.021 -1.658 2.651 0.00 0.00 -0.251 OA BRANCH 41 43 ATOM 43 O LIG 1 4.821 -3.836 2.111 0.00 0.00 -0.481 OA ATOM 44 H LIG 1 4.217 -4.465 1.670 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 11