REMARK Name = BDB060177 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.911 1.940 -0.497 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -1.130 1.292 0.465 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -1.439 1.062 1.797 0.00 0.00 +0.023 A ATOM 4 C LIG 1 -0.518 0.396 2.603 0.00 0.00 +0.004 A ATOM 5 C LIG 1 0.699 -0.043 2.073 0.00 0.00 +0.025 A ATOM 6 C LIG 1 1.012 0.143 0.720 0.00 0.00 +0.057 A ATOM 7 C LIG 1 0.094 0.835 -0.065 0.00 0.00 -0.002 A ATOM 8 C LIG 1 0.137 1.198 -1.517 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.990 2.238 -1.600 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -3.051 2.857 -0.226 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -1.258 5.759 1.626 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -1.495 4.510 1.034 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -2.730 4.190 0.448 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -3.725 5.188 0.462 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.498 6.435 1.045 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -2.267 6.721 1.629 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 0.287 7.162 2.766 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -0.007 5.908 2.161 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -4.230 2.063 0.415 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -4.284 0.722 -0.029 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -3.461 0.419 -0.554 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -5.056 2.533 1.185 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -5.122 -0.458 0.776 0.00 0.00 +0.074 S ATOM 24 O LIG 1 -6.531 -0.306 0.489 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -4.613 -0.557 2.128 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.548 -1.900 -0.097 0.00 0.00 +0.109 A ATOM 27 C LIG 1 -3.271 -2.401 0.180 0.00 0.00 +0.032 A ATOM 28 C LIG 1 -2.805 -3.522 -0.512 0.00 0.00 -0.048 A ATOM 29 C LIG 1 -1.428 -4.061 -0.265 0.00 0.00 +0.044 C ATOM 30 C LIG 1 -3.627 -4.120 -1.481 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -4.907 -3.618 -1.760 0.00 0.00 -0.048 A ATOM 32 C LIG 1 -5.788 -4.289 -2.772 0.00 0.00 +0.044 C ATOM 33 C LIG 1 -5.371 -2.508 -1.050 0.00 0.00 +0.032 A ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 34 ATOM 34 N LIG 1 2.322 -0.286 0.301 0.00 0.00 -0.192 N BRANCH 34 35 ATOM 35 S LIG 1 2.466 -1.146 -1.160 0.00 0.00 +0.076 S ATOM 36 O LIG 1 1.300 -1.983 -1.354 0.00 0.00 -0.150 OA ATOM 37 O LIG 1 2.846 -0.191 -2.179 0.00 0.00 -0.150 OA BRANCH 35 38 ATOM 38 C LIG 1 3.853 -2.265 -0.827 0.00 0.00 +0.115 A ATOM 39 C LIG 1 5.065 -2.176 -1.557 0.00 0.00 -0.023 A ATOM 40 C LIG 1 5.319 -1.210 -2.682 0.00 0.00 +0.046 C ATOM 41 C LIG 1 6.118 -3.054 -1.234 0.00 0.00 +0.008 A ATOM 42 C LIG 1 5.986 -4.028 -0.246 0.00 0.00 -0.050 A ATOM 43 C LIG 1 7.125 -4.946 0.088 0.00 0.00 +0.044 C ATOM 44 C LIG 1 4.782 -4.120 0.451 0.00 0.00 +0.008 A ATOM 45 C LIG 1 3.704 -3.261 0.175 0.00 0.00 -0.023 A ATOM 46 C LIG 1 2.431 -3.502 0.943 0.00 0.00 +0.046 C ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 47 ATOM 47 C LIG 1 3.457 0.596 0.669 0.00 0.00 +0.251 C BRANCH 47 48 ATOM 48 C LIG 1 3.646 1.825 -0.184 0.00 0.00 +0.324 C ATOM 49 O LIG 1 2.826 2.697 -0.421 0.00 0.00 -0.249 OA BRANCH 48 50 ATOM 50 O LIG 1 4.900 1.935 -0.673 0.00 0.00 -0.479 OA ATOM 51 H LIG 1 4.861 2.745 -1.227 0.00 0.00 +0.295 HD ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 34 47 ENDBRANCH 6 34 TORSDOF 12