REMARK Name = BDB041389 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.754 1.712 -0.457 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.613 2.729 0.526 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.227 2.575 1.634 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.204 3.728 2.490 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.628 4.718 2.030 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.955 1.370 1.766 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.866 0.343 0.810 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.391 4.279 0.573 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.022 0.540 -0.284 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.666 1.832 -1.669 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -5.036 0.654 -0.219 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -5.823 0.439 -1.395 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -5.380 -0.553 -2.223 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -4.056 -0.965 -2.428 0.00 0.00 +0.100 A ATOM 15 N LIG 1 -3.743 -1.979 -3.291 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 -4.758 -2.542 -3.963 0.00 0.00 +0.213 A ATOM 17 C LIG 1 -6.081 -2.186 -3.858 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -2.861 -0.331 -1.728 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -2.950 1.125 -1.610 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -6.392 -1.168 -2.969 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -3.829 1.573 -0.521 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 -7.083 0.407 1.273 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.941 1.319 0.835 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 -4.376 -3.542 -4.792 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -3.418 -3.536 -4.619 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 1.708 -0.920 1.024 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 3.217 -0.635 0.934 0.00 0.00 -0.034 A ATOM 28 C LIG 1 4.115 -1.076 1.949 0.00 0.00 -0.017 A ATOM 29 C LIG 1 3.643 -1.807 3.176 0.00 0.00 +0.046 C ATOM 30 C LIG 1 5.487 -0.788 1.769 0.00 0.00 +0.116 A ATOM 31 N LIG 1 6.562 -1.084 2.569 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 7.654 -0.600 1.997 0.00 0.00 -0.064 NA ATOM 33 N LIG 1 7.282 -0.018 0.843 0.00 0.00 -0.235 N ATOM 34 C LIG 1 5.928 -0.102 0.645 0.00 0.00 +0.090 A ATOM 35 C LIG 1 5.073 0.335 -0.365 0.00 0.00 +0.030 A ATOM 36 C LIG 1 3.716 0.046 -0.199 0.00 0.00 +0.007 A BRANCH 33 37 ATOM 37 C LIG 1 8.266 0.669 0.045 0.00 0.00 +0.259 C BRANCH 37 38 ATOM 38 C LIG 1 8.717 -0.166 -1.123 0.00 0.00 +0.409 C ATOM 39 F LIG 1 7.712 -0.387 -2.001 0.00 0.00 -0.169 F ATOM 40 F LIG 1 9.218 -1.361 -0.753 0.00 0.00 -0.169 F ATOM 41 F LIG 1 9.694 0.484 -1.802 0.00 0.00 -0.169 F ENDBRANCH 37 38 ENDBRANCH 33 37 ENDBRANCH 26 27 BRANCH 26 42 ATOM 42 C LIG 1 1.399 -2.147 0.148 0.00 0.00 +0.133 C BRANCH 42 43 ATOM 43 C LIG 1 0.110 -2.799 0.578 0.00 0.00 +0.306 C ATOM 44 O LIG 1 -0.989 -2.481 0.154 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 0.275 -3.774 1.499 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 1.200 -3.975 1.727 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 26 42 ENDBRANCH 7 26 TORSDOF 11