REMARK Name = BDB048561 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.861 -1.564 -0.132 0.00 0.00 -0.024 A ATOM 2 C LIG 1 -2.279 -0.425 -0.834 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -3.565 0.100 -0.656 0.00 0.00 -0.024 A ATOM 4 C LIG 1 -4.442 -0.539 0.231 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -4.036 -1.660 0.968 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -2.744 -2.167 0.774 0.00 0.00 +0.016 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.146 -2.196 -1.449 0.00 0.00 +0.014 C ATOM 8 C LIG 1 -0.507 -2.114 -0.278 0.00 0.00 +0.007 C BRANCH 7 9 ATOM 9 C LIG 1 1.535 -2.741 -1.600 0.00 0.00 +0.256 C BRANCH 9 10 ATOM 10 O LIG 1 2.314 -1.870 -2.421 0.00 0.00 -0.488 OA BRANCH 10 14 ATOM 11 C LIG 1 4.789 1.086 -0.803 0.00 0.00 -0.044 A ATOM 12 C LIG 1 3.766 0.551 -0.009 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.916 -0.442 -0.510 0.00 0.00 +0.046 A ATOM 14 C LIG 1 3.079 -0.917 -1.809 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.086 -0.373 -2.609 0.00 0.00 +0.046 A ATOM 16 C LIG 1 4.938 0.616 -2.111 0.00 0.00 +0.007 A BRANCH 11 17 ATOM 17 C LIG 1 5.710 2.154 -0.252 0.00 0.00 +0.078 C BRANCH 17 18 ATOM 18 C LIG 1 7.151 1.695 0.043 0.00 0.00 +0.230 C BRANCH 18 19 ATOM 19 C LIG 1 7.150 0.467 0.961 0.00 0.00 +0.334 C ATOM 20 O LIG 1 7.671 -0.619 0.760 0.00 0.00 -0.248 OA BRANCH 19 21 ATOM 21 O LIG 1 6.538 0.699 2.145 0.00 0.00 -0.479 OA ATOM 22 H LIG 1 6.624 -0.162 2.609 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 18 19 BRANCH 18 23 ATOM 23 O LIG 1 7.831 1.499 -1.201 0.00 0.00 -0.365 OA BRANCH 23 25 ATOM 24 C LIG 1 10.117 1.077 -0.412 0.00 0.00 +0.034 C ATOM 25 C LIG 1 9.182 1.951 -1.228 0.00 0.00 +0.157 C ENDBRANCH 23 25 ENDBRANCH 18 23 ENDBRANCH 17 18 ENDBRANCH 11 17 ENDBRANCH 10 14 ENDBRANCH 9 10 ENDBRANCH 7 9 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -4.045 1.268 -1.409 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -3.285 2.341 -1.687 0.00 0.00 +0.008 C BRANCH 27 28 ATOM 28 C LIG 1 -3.763 3.506 -2.444 0.00 0.00 -0.025 A ATOM 29 C LIG 1 -2.887 4.138 -3.336 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -3.294 5.265 -4.056 0.00 0.00 +0.001 A ATOM 31 C LIG 1 -4.577 5.778 -3.880 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -5.452 5.168 -2.984 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.045 4.041 -2.265 0.00 0.00 +0.008 A ENDBRANCH 27 28 ENDBRANCH 3 26 BRANCH 5 34 ATOM 34 C LIG 1 -5.000 -2.298 1.877 0.00 0.00 +0.008 C ATOM 35 C LIG 1 -4.670 -2.825 3.068 0.00 0.00 +0.008 C BRANCH 35 36 ATOM 36 C LIG 1 -5.636 -3.465 3.971 0.00 0.00 -0.025 A ATOM 37 C LIG 1 -5.244 -4.607 4.683 0.00 0.00 +0.008 A ATOM 38 C LIG 1 -6.125 -5.229 5.570 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -7.403 -4.709 5.764 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -7.799 -3.564 5.075 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.918 -2.942 4.186 0.00 0.00 +0.008 A ENDBRANCH 35 36 ENDBRANCH 5 34 TORSDOF 14