REMARK Name = BDB053492 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.511 -1.583 -2.087 0.00 0.00 +0.132 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 1.283 -0.726 -1.238 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 0.733 -0.463 -0.470 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.965 -1.139 -2.102 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -1.867 -1.518 -0.896 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -1.582 -0.669 0.346 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -2.623 -0.620 1.251 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -3.352 -1.316 1.156 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -0.512 -0.098 0.534 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -2.444 0.013 2.545 0.00 0.00 +0.111 C BRANCH 10 11 ATOM 11 C LIG 1 -3.762 0.270 3.318 0.00 0.00 -0.005 C ATOM 12 C LIG 1 -4.468 -1.067 3.620 0.00 0.00 +0.014 C ATOM 13 C LIG 1 -3.391 0.940 4.658 0.00 0.00 +0.014 C BRANCH 11 14 ATOM 14 C LIG 1 -4.672 1.205 2.484 0.00 0.00 +0.113 C BRANCH 14 15 ATOM 15 N LIG 1 -5.947 1.442 3.161 0.00 0.00 -0.189 NA ATOM 16 H LIG 1 -5.985 2.014 4.001 0.00 0.00 +0.148 HD BRANCH 15 17 ATOM 17 S LIG 1 -7.396 1.282 2.340 0.00 0.00 +0.058 S ATOM 18 O LIG 1 -8.438 1.655 3.270 0.00 0.00 -0.153 OA ATOM 19 O LIG 1 -7.385 -0.004 1.676 0.00 0.00 -0.153 OA BRANCH 17 20 ATOM 20 C LIG 1 -7.280 2.555 1.109 0.00 0.00 +0.105 A ATOM 21 C LIG 1 -7.495 3.884 1.483 0.00 0.00 +0.029 A ATOM 22 C LIG 1 -7.418 4.890 0.519 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -7.126 4.574 -0.815 0.00 0.00 -0.050 A ATOM 24 C LIG 1 -7.083 5.656 -1.856 0.00 0.00 +0.044 C ATOM 25 C LIG 1 -6.940 3.233 -1.180 0.00 0.00 +0.005 A ATOM 26 C LIG 1 -7.016 2.222 -0.221 0.00 0.00 +0.029 A ENDBRANCH 17 20 ENDBRANCH 15 17 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.020 -3.029 -0.549 0.00 0.00 -0.005 C ATOM 28 C LIG 1 -2.140 -3.917 -1.791 0.00 0.00 +0.008 C ATOM 29 C LIG 1 -0.965 -3.591 0.411 0.00 0.00 +0.008 C ENDBRANCH 5 27 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 30 ATOM 30 C LIG 1 1.140 -1.532 -3.516 0.00 0.00 +0.080 C BRANCH 30 31 ATOM 31 N LIG 1 1.316 -0.141 -3.955 0.00 0.00 -0.325 NA ATOM 32 H LIG 1 2.071 -0.074 -4.634 0.00 0.00 +0.119 HD ATOM 33 H LIG 1 1.615 0.396 -3.135 0.00 0.00 +0.119 HD ENDBRANCH 30 31 BRANCH 30 34 ATOM 34 C LIG 1 2.428 -2.390 -3.666 0.00 0.00 +0.025 C BRANCH 34 35 ATOM 35 C LIG 1 3.575 -2.250 -2.628 0.00 0.00 -0.003 C BRANCH 35 36 ATOM 36 C LIG 1 4.522 -3.499 -2.625 0.00 0.00 -0.014 C ATOM 37 C LIG 1 5.101 -3.850 -3.999 0.00 0.00 +0.007 C ATOM 38 C LIG 1 3.834 -4.734 -2.026 0.00 0.00 +0.007 C ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 4.378 -0.940 -2.836 0.00 0.00 +0.039 C BRANCH 39 44 ATOM 40 C LIG 1 5.404 0.283 0.633 0.00 0.00 +0.162 A ATOM 41 C LIG 1 6.804 0.154 0.578 0.00 0.00 +0.162 A ATOM 42 C LIG 1 7.408 -0.331 -0.589 0.00 0.00 +0.049 A ATOM 43 C LIG 1 6.632 -0.686 -1.696 0.00 0.00 +0.007 A ATOM 44 C LIG 1 5.242 -0.564 -1.652 0.00 0.00 -0.043 A ATOM 45 C LIG 1 4.641 -0.073 -0.483 0.00 0.00 +0.053 A BRANCH 41 46 ATOM 46 O LIG 1 7.489 0.526 1.710 0.00 0.00 -0.491 OA ATOM 47 C LIG 1 8.899 0.363 1.708 0.00 0.00 +0.277 C ENDBRANCH 41 46 BRANCH 40 48 ATOM 48 O LIG 1 4.884 0.776 1.804 0.00 0.00 -0.488 OA BRANCH 48 49 ATOM 49 C LIG 1 3.469 0.806 1.982 0.00 0.00 +0.231 C BRANCH 49 50 ATOM 50 C LIG 1 2.846 2.090 1.440 0.00 0.00 +0.069 C BRANCH 50 51 ATOM 51 C LIG 1 3.463 3.338 2.069 0.00 0.00 +0.163 C BRANCH 51 53 ATOM 52 C LIG 1 1.621 4.849 2.127 0.00 0.00 +0.193 C ATOM 53 O LIG 1 2.878 4.533 1.545 0.00 0.00 -0.383 OA ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 40 48 ENDBRANCH 39 44 ENDBRANCH 35 39 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 1 30 TORSDOF 24