REMARK Name = BDB057397 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.774 0.130 -0.998 0.00 0.00 +0.185 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.303 1.506 -0.644 0.00 0.00 +0.025 A ATOM 3 S LIG 1 -1.758 2.295 0.774 0.00 0.00 -0.088 S ATOM 4 C LIG 1 -2.724 3.694 0.491 0.00 0.00 +0.052 A ATOM 5 C LIG 1 -3.476 3.531 -0.676 0.00 0.00 +0.079 A ATOM 6 N LIG 1 -4.347 4.466 -1.138 0.00 0.00 -0.254 NA ATOM 7 C LIG 1 -4.474 5.579 -0.398 0.00 0.00 +0.112 A ATOM 8 C LIG 1 -3.778 5.835 0.763 0.00 0.00 +0.036 A ATOM 9 C LIG 1 -2.863 4.885 1.228 0.00 0.00 +0.076 A ATOM 10 C LIG 1 -3.222 2.285 -1.317 0.00 0.00 +0.042 A BRANCH 9 11 ATOM 11 C LIG 1 -2.125 5.198 2.470 0.00 0.00 +0.338 C ATOM 12 O LIG 1 -2.566 5.973 3.303 0.00 0.00 -0.245 OA BRANCH 11 13 ATOM 13 O LIG 1 -0.912 4.623 2.586 0.00 0.00 -0.477 OA ATOM 14 H LIG 1 -0.652 4.052 1.839 0.00 0.00 +0.295 HD ENDBRANCH 11 13 ENDBRANCH 9 11 ENDBRANCH 1 2 BRANCH 1 17 ATOM 15 C LIG 1 2.006 -0.057 -1.639 0.00 0.00 +0.034 A ATOM 16 C LIG 1 0.750 -0.136 -1.017 0.00 0.00 +0.029 A ATOM 17 C LIG 1 -0.428 0.212 -1.703 0.00 0.00 -0.012 A ATOM 18 C LIG 1 -0.330 0.652 -3.030 0.00 0.00 +0.006 A ATOM 19 C LIG 1 0.913 0.732 -3.654 0.00 0.00 +0.002 A ATOM 20 C LIG 1 2.074 0.379 -2.962 0.00 0.00 +0.023 A BRANCH 15 22 ATOM 21 C LIG 1 4.451 -0.433 -1.269 0.00 0.00 +0.241 C ATOM 22 N LIG 1 3.130 -0.429 -0.869 0.00 0.00 -0.282 N ATOM 23 H LIG 1 2.932 -0.721 0.078 0.00 0.00 +0.155 HD ATOM 24 O LIG 1 4.896 -0.116 -2.364 0.00 0.00 -0.271 OA BRANCH 21 26 ATOM 25 C LIG 1 6.685 -0.945 -0.370 0.00 0.00 -0.007 C ATOM 26 C LIG 1 5.358 -0.892 -0.175 0.00 0.00 +0.064 C BRANCH 25 27 ATOM 27 C LIG 1 7.670 -1.407 0.665 0.00 0.00 +0.111 C BRANCH 27 29 ATOM 28 C LIG 1 8.040 0.749 1.742 0.00 0.00 +0.104 C ATOM 29 N LIG 1 8.652 -0.413 1.103 0.00 0.00 -0.305 NA ATOM 30 C LIG 1 9.574 -0.010 0.045 0.00 0.00 +0.104 C ENDBRANCH 27 29 ENDBRANCH 25 27 ENDBRANCH 21 26 ENDBRANCH 15 22 ENDBRANCH 1 17 BRANCH 1 31 ATOM 31 O LIG 1 -2.762 -0.478 -1.836 0.00 0.00 -0.366 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.637 -1.890 -2.016 0.00 0.00 +0.176 C BRANCH 32 33 ATOM 33 C LIG 1 -2.677 -2.738 -0.725 0.00 0.00 +0.112 C BRANCH 33 34 ATOM 34 N LIG 1 -3.683 -2.337 0.274 0.00 0.00 -0.300 NA ATOM 35 C LIG 1 -3.583 -3.132 1.507 0.00 0.00 +0.084 C ATOM 36 C LIG 1 -4.658 -4.209 1.632 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -6.060 -3.603 1.605 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -6.118 -2.312 0.791 0.00 0.00 +0.015 C ATOM 39 C LIG 1 -5.041 -2.289 -0.292 0.00 0.00 +0.084 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 1 31 TORSDOF 12