REMARK Name = BDB061893 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -4.959 -1.280 1.110 0.00 0.00 +0.004 A ATOM 2 C LIG 1 -3.934 -1.536 0.190 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -2.826 -2.364 0.516 0.00 0.00 +0.041 A ATOM 4 C LIG 1 -2.765 -2.962 1.778 0.00 0.00 +0.078 A ATOM 5 N LIG 1 -1.772 -3.773 2.148 0.00 0.00 -0.215 NA ATOM 6 C LIG 1 -0.811 -4.003 1.258 0.00 0.00 +0.215 A ATOM 7 N LIG 1 -0.766 -3.498 0.028 0.00 0.00 -0.199 NA ATOM 8 C LIG 1 -3.785 -2.705 2.683 0.00 0.00 +0.029 A ATOM 9 C LIG 1 -1.748 -2.656 -0.338 0.00 0.00 +0.132 A ATOM 10 C LIG 1 -4.869 -1.876 2.368 0.00 0.00 +0.012 A ENDROOT BRANCH 1 14 ATOM 11 N LIG 1 -7.857 0.832 0.727 0.00 0.00 -0.219 N ATOM 12 N LIG 1 -7.342 0.824 -0.527 0.00 0.00 -0.060 NA ATOM 13 N LIG 1 -6.253 0.069 -0.529 0.00 0.00 -0.129 NA ATOM 14 C LIG 1 -6.066 -0.419 0.735 0.00 0.00 +0.113 A ATOM 15 C LIG 1 -7.072 0.052 1.548 0.00 0.00 +0.144 A BRANCH 11 20 ATOM 16 C LIG 1 -10.659 2.343 2.655 0.00 0.00 +0.167 A ATOM 17 C LIG 1 -11.328 3.044 1.644 0.00 0.00 +0.204 A ATOM 18 C LIG 1 -10.827 3.052 0.332 0.00 0.00 +0.167 A ATOM 19 C LIG 1 -9.676 2.311 0.041 0.00 0.00 +0.077 A ATOM 20 C LIG 1 -9.025 1.573 1.049 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -9.528 1.583 2.354 0.00 0.00 +0.077 A BRANCH 16 23 ATOM 22 C LIG 1 -11.044 3.606 4.561 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -11.081 2.308 3.960 0.00 0.00 -0.491 OA ENDBRANCH 16 23 BRANCH 18 24 ATOM 24 O LIG 1 -11.531 3.797 -0.578 0.00 0.00 -0.491 OA ATOM 25 C LIG 1 -11.026 3.868 -1.905 0.00 0.00 +0.277 C ENDBRANCH 18 24 BRANCH 17 26 ATOM 26 O LIG 1 -12.461 3.764 1.938 0.00 0.00 -0.488 OA ATOM 27 C LIG 1 -13.610 2.925 1.811 0.00 0.00 +0.277 C ENDBRANCH 17 26 ENDBRANCH 11 20 ENDBRANCH 1 14 BRANCH 6 28 ATOM 28 N LIG 1 0.196 -4.876 1.621 0.00 0.00 -0.327 N ATOM 29 H LIG 1 -0.145 -5.496 2.344 0.00 0.00 +0.145 HD ATOM 30 H LIG 1 0.576 -5.307 0.789 0.00 0.00 +0.145 HD ENDBRANCH 6 28 BRANCH 9 31 ATOM 31 N LIG 1 -1.718 -2.095 -1.632 0.00 0.00 -0.328 N ATOM 32 H LIG 1 -1.893 -1.096 -1.574 0.00 0.00 +0.147 HD BRANCH 31 33 ATOM 33 C LIG 1 -0.544 -2.390 -2.453 0.00 0.00 +0.103 C BRANCH 33 34 ATOM 34 C LIG 1 0.651 -1.518 -2.055 0.00 0.00 +0.019 C BRANCH 34 35 ATOM 35 C LIG 1 1.876 -1.716 -2.952 0.00 0.00 +0.002 C BRANCH 35 36 ATOM 36 C LIG 1 2.459 -3.133 -2.978 0.00 0.00 +0.002 C BRANCH 36 37 ATOM 37 C LIG 1 2.817 -3.734 -1.614 0.00 0.00 +0.019 C BRANCH 37 38 ATOM 38 C LIG 1 3.794 -2.906 -0.784 0.00 0.00 +0.104 C BRANCH 38 39 ATOM 39 N LIG 1 5.076 -2.749 -1.442 0.00 0.00 -0.315 N ATOM 40 H LIG 1 5.449 -3.546 -1.940 0.00 0.00 +0.149 HD ATOM 41 C LIG 1 5.984 -1.816 -0.977 0.00 0.00 +0.213 C ATOM 42 O LIG 1 5.725 -1.003 -0.098 0.00 0.00 -0.276 OA BRANCH 41 43 ATOM 43 C LIG 1 7.325 -1.899 -1.688 0.00 0.00 +0.096 C BRANCH 43 44 ATOM 44 C LIG 1 8.383 -0.964 -1.098 0.00 0.00 +0.009 C BRANCH 44 45 ATOM 45 C LIG 1 8.176 0.497 -1.509 0.00 0.00 +0.002 C BRANCH 45 46 ATOM 46 C LIG 1 8.961 1.508 -0.659 0.00 0.00 +0.016 C BRANCH 46 47 ATOM 47 C LIG 1 10.426 1.724 -1.058 0.00 0.00 +0.069 C ATOM 48 C LIG 1 11.034 2.978 -0.423 0.00 0.00 +0.108 C ATOM 49 C LIG 1 12.560 2.855 -0.395 0.00 0.00 +0.105 C ATOM 50 N LIG 1 12.902 3.747 0.692 0.00 0.00 -0.294 N ATOM 51 H LIG 1 13.833 3.972 1.020 0.00 0.00 +0.151 HD ATOM 52 C LIG 1 11.826 3.875 1.558 0.00 0.00 +0.300 C ATOM 53 O LIG 1 11.841 4.430 2.639 0.00 0.00 -0.253 OA ATOM 54 C LIG 1 12.915 1.404 -0.059 0.00 0.00 +0.093 C ATOM 55 N LIG 1 10.730 3.264 0.963 0.00 0.00 -0.294 N ATOM 56 H LIG 1 9.813 3.487 1.330 0.00 0.00 +0.151 HD ATOM 57 S LIG 1 11.549 0.357 -0.623 0.00 0.00 -0.154 S ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 9 31 TORSDOF 19