REMARK Name = BDB054455 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.082 2.700 -1.521 0.00 0.00 +0.055 C ATOM 2 C LIG 1 0.277 1.553 -2.558 0.00 0.00 +0.130 C ATOM 3 C LIG 1 1.384 1.965 -3.600 0.00 0.00 +0.043 C ATOM 4 C LIG 1 -1.023 1.172 -3.458 0.00 0.00 +0.043 C ATOM 5 O LIG 1 0.655 0.297 -1.910 0.00 0.00 -0.487 OA ATOM 6 C LIG 1 0.055 -0.156 -0.710 0.00 0.00 +0.127 C ATOM 7 C LIG 1 -1.019 0.676 -0.014 0.00 0.00 +0.102 C ATOM 8 C LIG 1 -0.912 0.541 1.514 0.00 0.00 +0.163 C ATOM 9 O LIG 1 -1.077 1.500 2.272 0.00 0.00 -0.295 OA ATOM 10 C LIG 1 -0.979 -0.922 1.989 0.00 0.00 +0.111 C ATOM 11 C LIG 1 -0.144 -1.845 1.094 0.00 0.00 +0.185 C ATOM 12 O LIG 1 -0.000 -3.043 1.354 0.00 0.00 -0.291 OA ATOM 13 C LIG 1 -2.496 -1.355 1.838 0.00 0.00 +0.010 C ATOM 14 C LIG 1 -2.841 -2.833 2.353 0.00 0.00 +0.001 C ATOM 15 C LIG 1 -3.494 -0.438 2.722 0.00 0.00 +0.001 C ATOM 16 C LIG 1 -3.003 -1.186 0.280 0.00 0.00 +0.019 C ATOM 17 C LIG 1 -2.280 -0.023 -0.270 0.00 0.00 +0.011 C ATOM 18 C LIG 1 0.454 -1.334 -0.178 0.00 0.00 +0.104 C ATOM 19 C LIG 1 -0.901 2.018 -0.516 0.00 0.00 +0.014 C ENDROOT BRANCH 18 20 ATOM 20 C LIG 1 1.621 -2.071 -0.777 0.00 0.00 +0.200 C ATOM 21 O LIG 1 1.474 -2.987 -1.576 0.00 0.00 -0.286 OA BRANCH 20 22 ATOM 22 C LIG 1 2.940 -1.497 -0.351 0.00 0.00 +0.026 A ATOM 23 C LIG 1 2.930 -1.095 0.982 0.00 0.00 +0.066 A ATOM 24 C LIG 1 2.787 0.267 1.303 0.00 0.00 +0.226 A ATOM 25 O LIG 1 2.304 0.547 2.459 0.00 0.00 -0.284 OA ATOM 26 C LIG 1 3.102 1.214 0.241 0.00 0.00 +0.225 A ATOM 27 O LIG 1 2.913 2.482 0.293 0.00 0.00 -0.284 OA ATOM 28 C LIG 1 3.609 0.676 -0.975 0.00 0.00 +0.055 A ATOM 29 C LIG 1 3.501 -0.669 -1.303 0.00 0.00 +0.016 A ENDBRANCH 20 22 ENDBRANCH 18 20 BRANCH 1 30 ATOM 30 C LIG 1 -0.781 3.872 -2.096 0.00 0.00 +0.025 C BRANCH 30 33 ATOM 31 C LIG 1 -3.659 6.306 -2.896 0.00 0.00 +0.026 C ATOM 32 C LIG 1 -2.148 6.135 -3.148 0.00 0.00 -0.048 C ATOM 33 C LIG 1 -1.520 5.106 -2.674 0.00 0.00 -0.035 C ATOM 34 C LIG 1 -1.450 7.110 -4.113 0.00 0.00 +0.026 C ENDBRANCH 30 33 ENDBRANCH 1 30 BRANCH 10 35 ATOM 35 C LIG 1 -0.438 -1.002 3.369 0.00 0.00 +0.040 C BRANCH 35 36 ATOM 36 C LIG 1 0.412 -0.882 4.657 0.00 0.00 -0.034 C ATOM 37 C LIG 1 1.220 -0.714 5.662 0.00 0.00 -0.048 C ATOM 38 C LIG 1 0.732 0.211 6.821 0.00 0.00 +0.026 C ATOM 39 C LIG 1 2.005 -1.971 6.156 0.00 0.00 +0.026 C ENDBRANCH 35 36 ENDBRANCH 10 35 BRANCH 16 40 ATOM 40 C LIG 1 -2.703 -2.368 -0.567 0.00 0.00 +0.021 C BRANCH 40 41 ATOM 41 C LIG 1 -2.277 -3.574 -1.451 0.00 0.00 -0.035 C ATOM 42 C LIG 1 -1.916 -4.579 -2.197 0.00 0.00 -0.048 C ATOM 43 C LIG 1 -2.070 -4.424 -3.729 0.00 0.00 +0.026 C ATOM 44 C LIG 1 -2.100 -6.007 -1.631 0.00 0.00 +0.026 C ENDBRANCH 40 41 ENDBRANCH 16 40 TORSDOF 8