REMARK Name = BDB050944 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.170 1.359 0.188 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -1.176 1.010 0.427 0.00 0.00 +0.059 A ATOM 3 C LIG 1 -1.959 1.059 -0.726 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -3.312 0.751 -0.703 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -3.904 0.394 0.515 0.00 0.00 -0.024 A ATOM 6 C LIG 1 -3.109 0.333 1.675 0.00 0.00 +0.010 A ATOM 7 S LIG 1 -0.993 1.538 -2.127 0.00 0.00 -0.027 S ATOM 8 C LIG 1 -1.744 0.646 1.639 0.00 0.00 +0.027 A ATOM 9 C LIG 1 0.469 1.673 -1.133 0.00 0.00 +0.292 A ATOM 10 O LIG 1 1.548 2.013 -1.591 0.00 0.00 -0.259 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -5.324 0.027 0.614 0.00 0.00 +0.008 C ATOM 12 C LIG 1 -6.305 0.645 -0.063 0.00 0.00 +0.009 C BRANCH 12 13 ATOM 13 C LIG 1 -7.724 0.274 0.041 0.00 0.00 -0.018 A ATOM 14 C LIG 1 -8.319 -0.049 1.267 0.00 0.00 +0.053 A ATOM 15 C LIG 1 -9.676 -0.373 1.344 0.00 0.00 +0.124 A ATOM 16 C LIG 1 -10.447 -0.362 0.183 0.00 0.00 +0.091 A ATOM 17 C LIG 1 -9.874 -0.027 -1.049 0.00 0.00 +0.124 A ATOM 18 C LIG 1 -8.517 0.296 -1.115 0.00 0.00 +0.053 A BRANCH 15 19 ATOM 19 O LIG 1 -10.120 -0.673 2.603 0.00 0.00 -0.495 OA ATOM 20 C LIG 1 -11.497 -1.004 2.735 0.00 0.00 +0.277 C ENDBRANCH 15 19 BRANCH 17 21 ATOM 21 O LIG 1 -10.745 -0.051 -2.105 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 -10.218 0.270 -3.386 0.00 0.00 +0.277 C ENDBRANCH 17 21 ENDBRANCH 12 13 ENDBRANCH 5 11 BRANCH 1 23 ATOM 23 C LIG 1 1.206 1.317 1.206 0.00 0.00 +0.167 C BRANCH 23 24 ATOM 24 C LIG 1 1.734 -0.101 1.467 0.00 0.00 +0.250 C BRANCH 24 25 ATOM 25 O LIG 1 2.353 -0.670 0.314 0.00 0.00 -0.490 OA BRANCH 25 29 ATOM 26 C LIG 1 6.311 0.080 -0.795 0.00 0.00 -0.044 A ATOM 27 C LIG 1 5.843 0.599 0.418 0.00 0.00 +0.007 A ATOM 28 C LIG 1 4.525 0.377 0.832 0.00 0.00 +0.046 A ATOM 29 C LIG 1 3.655 -0.367 0.037 0.00 0.00 +0.121 A ATOM 30 C LIG 1 4.119 -0.879 -1.177 0.00 0.00 +0.046 A ATOM 31 C LIG 1 5.432 -0.656 -1.596 0.00 0.00 +0.007 A BRANCH 26 32 ATOM 32 C LIG 1 7.741 0.302 -1.227 0.00 0.00 +0.076 C BRANCH 32 33 ATOM 33 C LIG 1 8.778 -0.494 -0.414 0.00 0.00 +0.208 C BRANCH 33 34 ATOM 34 C LIG 1 8.749 -1.978 -0.849 0.00 0.00 +0.240 C ATOM 35 O LIG 1 9.545 -2.489 -1.632 0.00 0.00 -0.273 OA ATOM 36 N LIG 1 7.779 -2.752 -0.272 0.00 0.00 -0.327 N ATOM 37 H LIG 1 6.938 -2.336 0.111 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 7.695 -3.692 -0.637 0.00 0.00 +0.145 HD ENDBRANCH 33 34 BRANCH 33 39 ATOM 39 O LIG 1 10.039 0.150 -0.618 0.00 0.00 -0.367 OA BRANCH 39 41 ATOM 40 C LIG 1 12.332 0.443 -0.033 0.00 0.00 +0.034 C ATOM 41 C LIG 1 11.063 -0.340 0.244 0.00 0.00 +0.157 C ENDBRANCH 39 41 ENDBRANCH 33 39 ENDBRANCH 32 33 ENDBRANCH 26 32 ENDBRANCH 25 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 13