REMARK Name = BDB017525 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.380 0.388 1.170 0.00 0.00 +0.060 A ATOM 2 C LIG 1 -0.627 -0.505 0.720 0.00 0.00 +0.008 A ATOM 3 C LIG 1 -1.986 -0.126 0.850 0.00 0.00 +0.026 A ATOM 4 C LIG 1 -2.989 -1.017 0.408 0.00 0.00 +0.012 A ATOM 5 C LIG 1 -2.669 -2.251 -0.156 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.340 -2.624 -0.290 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -2.289 1.133 1.414 0.00 0.00 +0.130 A ATOM 8 C LIG 1 -1.290 1.978 1.901 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -0.332 -1.762 0.143 0.00 0.00 +0.010 A ATOM 10 C LIG 1 0.043 1.604 1.779 0.00 0.00 +0.029 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 1.770 -0.013 1.080 0.00 0.00 -0.192 N BRANCH 11 12 ATOM 12 S LIG 1 2.742 1.059 0.159 0.00 0.00 +0.075 S ATOM 13 O LIG 1 3.337 2.010 1.077 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 1.990 1.512 -0.993 0.00 0.00 -0.150 OA BRANCH 12 18 ATOM 15 C LIG 1 6.031 -1.637 -1.509 0.00 0.00 +0.120 A ATOM 16 C LIG 1 6.326 -0.711 -0.502 0.00 0.00 +0.047 A ATOM 17 C LIG 1 5.335 0.126 0.014 0.00 0.00 +0.032 A ATOM 18 C LIG 1 4.032 0.014 -0.471 0.00 0.00 +0.109 A ATOM 19 C LIG 1 3.726 -0.896 -1.488 0.00 0.00 +0.032 A ATOM 20 C LIG 1 4.728 -1.724 -2.003 0.00 0.00 +0.047 A BRANCH 15 22 ATOM 21 C LIG 1 6.880 -3.269 -3.017 0.00 0.00 +0.277 C ATOM 22 O LIG 1 7.095 -2.393 -1.917 0.00 0.00 -0.495 OA ENDBRANCH 15 22 ENDBRANCH 12 18 ENDBRANCH 11 12 BRANCH 11 23 ATOM 23 C LIG 1 2.347 -0.472 2.378 0.00 0.00 +0.251 C BRANCH 23 24 ATOM 24 C LIG 1 3.456 -1.480 2.250 0.00 0.00 +0.324 C ATOM 25 O LIG 1 4.497 -1.481 2.888 0.00 0.00 -0.249 OA BRANCH 24 26 ATOM 26 O LIG 1 3.200 -2.467 1.367 0.00 0.00 -0.479 OA ATOM 27 H LIG 1 4.016 -3.012 1.369 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 11 23 ENDBRANCH 1 11 BRANCH 7 28 ATOM 28 O LIG 1 -3.603 1.516 1.560 0.00 0.00 -0.472 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.960 2.574 0.639 0.00 0.00 +0.311 C BRANCH 29 30 ATOM 30 C LIG 1 -4.940 2.009 -0.371 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -4.523 1.778 -1.692 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -5.398 1.224 -2.628 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -6.698 0.890 -2.256 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -7.123 1.104 -0.947 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.250 1.656 -0.007 0.00 0.00 +0.008 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -4.553 3.729 1.460 0.00 0.00 +0.351 C ATOM 37 O LIG 1 -4.893 4.812 1.006 0.00 0.00 -0.246 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.666 3.438 2.786 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 -4.361 2.518 2.952 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 29 36 ENDBRANCH 28 29 ENDBRANCH 7 28 TORSDOF 12