REMARK Name = BDB050798 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.883 1.000 -1.859 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.793 1.679 -1.034 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -2.363 2.165 0.205 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -1.055 2.009 0.646 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -0.133 1.353 -0.178 0.00 0.00 +0.044 A ATOM 6 C LIG 1 1.177 1.249 0.339 0.00 0.00 +0.134 A ATOM 7 N LIG 1 1.499 1.714 1.561 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 0.528 2.316 2.251 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -0.733 2.494 1.848 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.564 0.841 -1.430 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -1.508 -0.226 -3.879 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.375 0.537 -3.052 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.179 0.630 -0.455 0.00 0.00 -0.293 N ATOM 14 H LIG 1 2.180 1.023 -1.391 0.00 0.00 +0.154 HD BRANCH 13 15 ATOM 15 C LIG 1 3.393 0.207 -0.015 0.00 0.00 +0.071 A ATOM 16 S LIG 1 4.711 0.140 -1.110 0.00 0.00 -0.069 S ATOM 17 C LIG 1 5.798 -0.447 0.082 0.00 0.00 +0.076 A ATOM 18 C LIG 1 5.147 -0.628 1.290 0.00 0.00 +0.022 A ATOM 19 C LIG 1 3.771 -0.256 1.228 0.00 0.00 +0.032 A BRANCH 17 20 ATOM 20 C LIG 1 7.191 -0.692 -0.293 0.00 0.00 +0.255 C ATOM 21 N LIG 1 8.059 -0.739 0.790 0.00 0.00 -0.281 N ATOM 22 H LIG 1 7.669 -0.506 1.691 0.00 0.00 +0.155 HD ATOM 23 O LIG 1 7.543 -0.825 -1.462 0.00 0.00 -0.269 OA BRANCH 21 24 ATOM 24 C LIG 1 9.446 -0.997 0.782 0.00 0.00 +0.034 A ATOM 25 C LIG 1 10.115 -0.914 2.012 0.00 0.00 +0.023 A ATOM 26 C LIG 1 11.489 -1.159 2.097 0.00 0.00 +0.002 A ATOM 27 C LIG 1 12.208 -1.492 0.953 0.00 0.00 +0.000 A ATOM 28 C LIG 1 11.553 -1.580 -0.272 0.00 0.00 +0.002 A ATOM 29 C LIG 1 10.178 -1.335 -0.358 0.00 0.00 +0.023 A ENDBRANCH 21 24 ENDBRANCH 17 20 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 30 ATOM 30 O LIG 1 -4.067 1.802 -1.526 0.00 0.00 -0.488 OA BRANCH 30 31 ATOM 31 C LIG 1 -5.068 2.466 -0.760 0.00 0.00 +0.230 C BRANCH 31 32 ATOM 32 C LIG 1 -5.735 1.536 0.254 0.00 0.00 +0.056 C BRANCH 32 33 ATOM 33 C LIG 1 -6.315 0.283 -0.417 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 N LIG 1 -7.001 -0.582 0.554 0.00 0.00 -0.298 NA ATOM 35 C LIG 1 -8.333 -0.077 0.953 0.00 0.00 +0.112 C ATOM 36 C LIG 1 -9.503 -0.826 0.292 0.00 0.00 +0.175 C ATOM 37 O LIG 1 -9.505 -2.232 0.570 0.00 0.00 -0.377 OA ATOM 38 C LIG 1 -8.188 -2.765 0.770 0.00 0.00 +0.175 C ATOM 39 C LIG 1 -7.104 -1.964 0.035 0.00 0.00 +0.112 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10