REMARK Name = BDB045196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.279 0.512 3.289 0.00 0.00 -0.027 A ATOM 2 C LIG 1 0.715 -0.308 4.278 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.636 -0.664 4.227 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -1.452 -0.218 3.188 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.907 0.606 2.206 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.445 0.971 2.259 0.00 0.00 +0.009 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 3.662 0.366 1.149 0.00 0.00 +0.409 C ATOM 8 N LIG 1 3.361 1.277 2.136 0.00 0.00 -0.247 N ATOM 9 C LIG 1 2.748 0.889 3.398 0.00 0.00 +0.110 C ATOM 10 C LIG 1 2.938 2.125 4.289 0.00 0.00 +0.030 C ATOM 11 C LIG 1 2.974 3.286 3.294 0.00 0.00 +0.036 C ATOM 12 C LIG 1 3.728 2.693 2.104 0.00 0.00 +0.188 C ATOM 13 O LIG 1 3.431 -0.834 1.242 0.00 0.00 -0.226 OA BRANCH 12 14 ATOM 14 C LIG 1 5.230 2.960 2.272 0.00 0.00 +0.326 C ATOM 15 O LIG 1 5.759 4.062 2.242 0.00 0.00 -0.249 OA BRANCH 14 16 ATOM 16 O LIG 1 5.979 1.863 2.501 0.00 0.00 -0.479 OA ATOM 17 H LIG 1 6.895 2.204 2.577 0.00 0.00 +0.295 HD ENDBRANCH 14 16 ENDBRANCH 12 14 BRANCH 7 18 ATOM 18 O LIG 1 4.243 0.984 0.045 0.00 0.00 -0.411 OA BRANCH 18 22 ATOM 19 C LIG 1 5.441 -1.513 -3.087 0.00 0.00 +0.120 A ATOM 20 C LIG 1 6.160 -1.500 -1.886 0.00 0.00 +0.049 A ATOM 21 C LIG 1 5.763 -0.684 -0.827 0.00 0.00 +0.050 A ATOM 22 C LIG 1 4.632 0.113 -0.976 0.00 0.00 +0.133 A ATOM 23 C LIG 1 3.915 0.131 -2.169 0.00 0.00 +0.050 A ATOM 24 C LIG 1 4.319 -0.691 -3.226 0.00 0.00 +0.049 A BRANCH 19 26 ATOM 25 C LIG 1 5.197 -2.476 -5.246 0.00 0.00 +0.277 C ATOM 26 O LIG 1 5.941 -2.357 -4.040 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 7 18 ENDBRANCH 1 9 BRANCH 4 27 ATOM 27 O LIG 1 -2.746 -0.656 3.254 0.00 0.00 -0.492 OA BRANCH 27 28 ATOM 28 C LIG 1 -3.589 -0.460 2.114 0.00 0.00 +0.235 C BRANCH 28 29 ATOM 29 C LIG 1 -3.330 -1.526 1.050 0.00 0.00 +0.100 C BRANCH 29 30 ATOM 30 C LIG 1 -3.986 -1.203 -0.242 0.00 0.00 +0.086 A ATOM 31 C LIG 1 -3.425 -1.009 -1.486 0.00 0.00 +0.126 A ATOM 32 C LIG 1 -2.057 -1.041 -2.031 0.00 0.00 +0.088 C ATOM 33 O LIG 1 -4.437 -0.741 -2.364 0.00 0.00 -0.440 OA ATOM 34 C LIG 1 -5.575 -0.785 -1.600 0.00 0.00 +0.228 A ATOM 35 N LIG 1 -5.352 -1.053 -0.326 0.00 0.00 -0.214 NA BRANCH 34 36 ATOM 36 C LIG 1 -6.840 -0.533 -2.284 0.00 0.00 +0.037 A ATOM 37 C LIG 1 -8.039 -0.557 -1.554 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -9.265 -0.320 -2.182 0.00 0.00 +0.001 A ATOM 39 C LIG 1 -9.308 -0.055 -3.548 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -8.127 -0.028 -4.288 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.902 -0.265 -3.660 0.00 0.00 +0.013 A ENDBRANCH 34 36 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 4 27 TORSDOF 11