REMARK Name = BDB041392 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.692 1.184 0.000 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -0.379 2.466 -0.515 0.00 0.00 +0.024 A ATOM 3 C LIG 1 0.693 2.663 -1.392 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.814 4.038 -1.788 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.143 4.843 -1.222 0.00 0.00 +0.046 A ATOM 6 C LIG 1 1.480 1.544 -1.758 0.00 0.00 +0.013 A ATOM 7 C LIG 1 1.210 0.254 -1.266 0.00 0.00 -0.039 A ATOM 8 S LIG 1 -1.184 3.967 -0.202 0.00 0.00 -0.096 S ATOM 9 C LIG 1 0.130 0.102 -0.398 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.830 0.915 0.969 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -4.867 -1.350 1.247 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -5.952 -0.410 1.191 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -5.816 0.774 0.534 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -4.769 1.203 -0.281 0.00 0.00 +0.100 A ATOM 15 N LIG 1 -4.753 2.439 -0.854 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 -5.789 3.257 -0.621 0.00 0.00 +0.213 A ATOM 17 C LIG 1 -6.873 2.919 0.160 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -3.594 0.321 -0.625 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -2.758 -0.132 0.501 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -6.880 1.656 0.742 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -3.528 -0.680 1.633 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 -6.524 -3.144 1.980 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.251 -2.381 2.327 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 -5.703 4.475 -1.225 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -6.497 4.979 -0.998 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 2.106 -0.902 -1.723 0.00 0.00 +0.060 C BRANCH 26 27 ATOM 27 C LIG 1 3.568 -0.779 -1.253 0.00 0.00 -0.034 A ATOM 28 C LIG 1 4.657 -1.046 -2.124 0.00 0.00 -0.017 A ATOM 29 C LIG 1 4.456 -1.419 -3.568 0.00 0.00 +0.046 C ATOM 30 C LIG 1 5.962 -0.927 -1.594 0.00 0.00 +0.116 A ATOM 31 N LIG 1 7.167 -1.125 -2.216 0.00 0.00 -0.129 NA ATOM 32 N LIG 1 8.130 -0.904 -1.337 0.00 0.00 -0.065 NA ATOM 33 N LIG 1 7.548 -0.572 -0.172 0.00 0.00 -0.246 N ATOM 34 C LIG 1 8.389 -0.277 0.960 0.00 0.00 +0.175 C ATOM 35 C LIG 1 6.176 -0.563 -0.267 0.00 0.00 +0.101 A ATOM 36 C LIG 1 5.127 -0.283 0.627 0.00 0.00 +0.082 A ATOM 37 C LIG 1 3.830 -0.408 0.084 0.00 0.00 +0.019 A BRANCH 36 38 ATOM 38 C LIG 1 5.308 0.109 2.071 0.00 0.00 +0.419 C ATOM 39 F LIG 1 4.155 0.433 2.715 0.00 0.00 -0.166 F ATOM 40 F LIG 1 5.881 -0.885 2.805 0.00 0.00 -0.166 F ATOM 41 F LIG 1 6.128 1.188 2.213 0.00 0.00 -0.166 F ENDBRANCH 36 38 ENDBRANCH 26 27 BRANCH 26 42 ATOM 42 C LIG 1 1.553 -2.334 -1.568 0.00 0.00 +0.133 C BRANCH 42 43 ATOM 43 C LIG 1 1.688 -2.968 -0.208 0.00 0.00 +0.306 C ATOM 44 O LIG 1 1.673 -2.429 0.884 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 1.774 -4.313 -0.291 0.00 0.00 -0.481 OA ATOM 46 H LIG 1 1.840 -4.608 0.641 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 26 42 ENDBRANCH 7 26 TORSDOF 10