REMARK Name = BDB045181 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.543 -0.725 -2.696 0.00 0.00 +0.121 A ATOM 2 C LIG 1 -0.621 -0.494 -1.671 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.670 -0.021 -1.948 0.00 0.00 -0.044 A ATOM 4 C LIG 1 1.018 0.240 -3.278 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.103 0.007 -4.305 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -1.174 -0.479 -4.017 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.750 -1.208 -2.276 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.822 -1.182 -3.221 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 -5.121 -1.584 -2.521 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 -6.325 1.550 -2.938 0.00 0.00 +0.088 C ATOM 11 C LIG 1 -6.094 0.702 -1.756 0.00 0.00 +0.126 A ATOM 12 C LIG 1 -5.604 -0.569 -1.544 0.00 0.00 +0.086 A ATOM 13 N LIG 1 -5.630 -0.847 -0.194 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 -6.103 0.253 0.360 0.00 0.00 +0.228 A ATOM 15 O LIG 1 -6.410 1.240 -0.541 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.340 0.548 1.771 0.00 0.00 +0.037 A ATOM 17 C LIG 1 -6.847 1.785 2.198 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -7.062 2.039 3.555 0.00 0.00 +0.001 A ATOM 19 C LIG 1 -6.774 1.059 4.503 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -6.270 -0.174 4.096 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.055 -0.427 2.739 0.00 0.00 +0.013 A ENDBRANCH 14 16 ENDBRANCH 9 12 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 22 ATOM 22 C LIG 1 1.658 0.215 -0.832 0.00 0.00 +0.041 C BRANCH 22 23 ATOM 23 C LIG 1 2.053 -1.072 -0.074 0.00 0.00 +0.026 C ATOM 24 C LIG 1 3.185 -1.903 -0.717 0.00 0.00 +0.120 C ATOM 25 C LIG 1 4.453 -1.169 -0.281 0.00 0.00 +0.126 C ATOM 26 N LIG 1 4.100 -0.595 1.006 0.00 0.00 -0.266 N ATOM 27 C LIG 1 4.978 -0.017 1.895 0.00 0.00 +0.408 C ATOM 28 O LIG 1 4.624 0.431 2.980 0.00 0.00 -0.226 OA ATOM 29 C LIG 1 2.684 -0.708 1.280 0.00 0.00 +0.115 C BRANCH 24 30 ATOM 30 C LIG 1 3.149 -2.110 -2.209 0.00 0.00 +0.310 C ATOM 31 O LIG 1 4.017 -1.728 -2.980 0.00 0.00 -0.251 OA BRANCH 30 32 ATOM 32 O LIG 1 2.086 -2.829 -2.629 0.00 0.00 -0.480 OA ATOM 33 H LIG 1 1.410 -3.005 -1.948 0.00 0.00 +0.295 HD ENDBRANCH 30 32 ENDBRANCH 24 30 BRANCH 27 34 ATOM 34 O LIG 1 6.278 -0.014 1.404 0.00 0.00 -0.411 OA BRANCH 34 35 ATOM 35 C LIG 1 7.228 0.581 2.241 0.00 0.00 +0.133 A ATOM 36 C LIG 1 7.245 1.962 2.425 0.00 0.00 +0.046 A ATOM 37 C LIG 1 8.239 2.530 3.221 0.00 0.00 +0.004 A ATOM 38 C LIG 1 9.212 1.718 3.810 0.00 0.00 +0.000 A ATOM 39 C LIG 1 9.196 0.337 3.601 0.00 0.00 +0.004 A ATOM 40 C LIG 1 8.204 -0.237 2.807 0.00 0.00 +0.046 A ENDBRANCH 34 35 ENDBRANCH 27 34 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11