REMARK Name = BDB054330 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.481 0.440 -0.126 0.00 0.00 +0.121 A ATOM 2 C LIG 1 1.323 1.216 -0.155 0.00 0.00 +0.049 A ATOM 3 C LIG 1 0.434 1.194 0.929 0.00 0.00 -0.043 A ATOM 4 C LIG 1 0.743 0.391 2.038 0.00 0.00 +0.004 A ATOM 5 C LIG 1 1.895 -0.398 2.050 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.762 -0.384 0.960 0.00 0.00 +0.045 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 3.332 0.428 -1.196 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 4.186 1.584 -1.167 0.00 0.00 +0.235 C BRANCH 8 9 ATOM 9 C LIG 1 5.364 1.347 -2.110 0.00 0.00 +0.100 C BRANCH 9 12 ATOM 10 C LIG 1 5.456 -2.026 -2.091 0.00 0.00 +0.088 C ATOM 11 C LIG 1 6.355 -0.988 -1.560 0.00 0.00 +0.126 A ATOM 12 C LIG 1 6.353 0.391 -1.544 0.00 0.00 +0.086 A ATOM 13 N LIG 1 7.467 0.844 -0.874 0.00 0.00 -0.214 NA ATOM 14 C LIG 1 8.101 -0.257 -0.511 0.00 0.00 +0.228 A ATOM 15 O LIG 1 7.471 -1.413 -0.897 0.00 0.00 -0.440 OA BRANCH 14 16 ATOM 16 C LIG 1 9.351 -0.401 0.230 0.00 0.00 +0.037 A ATOM 17 C LIG 1 10.039 0.746 0.657 0.00 0.00 +0.013 A ATOM 18 C LIG 1 11.237 0.641 1.367 0.00 0.00 +0.001 A ATOM 19 C LIG 1 11.765 -0.615 1.660 0.00 0.00 +0.000 A ATOM 20 C LIG 1 11.095 -1.764 1.244 0.00 0.00 +0.001 A ATOM 21 C LIG 1 9.896 -1.658 0.534 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 -0.827 2.025 0.913 0.00 0.00 +0.050 C BRANCH 22 23 ATOM 23 C LIG 1 -1.771 1.541 -0.177 0.00 0.00 +0.111 C ATOM 24 C LIG 1 -2.539 0.184 -0.070 0.00 0.00 +0.202 C ATOM 25 N LIG 1 -3.770 0.976 -0.178 0.00 0.00 -0.257 N ATOM 26 C LIG 1 -3.168 2.188 -0.135 0.00 0.00 +0.226 C ATOM 27 O LIG 1 -3.577 3.326 -0.115 0.00 0.00 -0.275 OA BRANCH 25 28 ATOM 28 C LIG 1 -5.104 0.581 -0.236 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.441 -0.772 -0.305 0.00 0.00 +0.024 A ATOM 30 C LIG 1 -6.782 -1.177 -0.367 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -7.829 -0.243 -0.364 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -7.471 1.116 -0.301 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -6.132 1.522 -0.241 0.00 0.00 +0.024 A BRANCH 31 34 ATOM 34 C LIG 1 -9.311 -0.650 -0.428 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -9.966 -0.035 -1.684 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -10.044 -0.137 0.830 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -9.537 -2.178 -0.497 0.00 0.00 +0.015 C ENDBRANCH 31 34 ENDBRANCH 25 28 BRANCH 24 38 ATOM 38 C LIG 1 -2.410 -0.659 1.244 0.00 0.00 +0.327 C ATOM 39 O LIG 1 -2.520 -0.296 2.409 0.00 0.00 -0.249 OA BRANCH 38 40 ATOM 40 O LIG 1 -2.151 -1.971 1.010 0.00 0.00 -0.479 OA ATOM 41 H LIG 1 -2.089 -2.360 1.908 0.00 0.00 +0.295 HD ENDBRANCH 38 40 ENDBRANCH 24 38 ENDBRANCH 22 23 ENDBRANCH 3 22 TORSDOF 11