REMARK Name = BDB058230 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.275 -0.052 1.762 0.00 0.00 -0.314 N ATOM 2 H LIG 1 -1.446 0.344 0.846 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.340 -0.607 2.449 0.00 0.00 +0.231 C ATOM 4 O LIG 1 -2.180 -1.306 3.447 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -3.730 -0.204 1.902 0.00 0.00 +0.150 C ATOM 6 C LIG 1 -3.969 -0.634 0.441 0.00 0.00 +0.066 C ATOM 7 C LIG 1 -5.482 -1.030 0.387 0.00 0.00 +0.100 C ATOM 8 C LIG 1 -5.570 -2.491 -0.076 0.00 0.00 -0.009 A ATOM 9 C LIG 1 -6.279 -2.564 -1.272 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -6.504 -3.750 -1.938 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -5.987 -4.915 -1.368 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -5.266 -4.863 -0.162 0.00 0.00 +0.000 A ATOM 13 N LIG 1 -6.698 -1.305 -1.652 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -7.239 -1.086 -2.475 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -5.051 -3.646 0.491 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -6.310 -0.335 -0.739 0.00 0.00 +0.230 C ATOM 17 O LIG 1 -6.597 0.847 -0.851 0.00 0.00 -0.274 OA ATOM 18 C LIG 1 -6.035 -0.743 1.833 0.00 0.00 +0.038 C ATOM 19 C LIG 1 -6.541 0.716 2.090 0.00 0.00 +0.023 C ATOM 20 C LIG 1 -8.062 0.833 2.026 0.00 0.00 +0.002 C ATOM 21 C LIG 1 -8.728 -0.001 3.121 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -7.926 -1.246 3.494 0.00 0.00 +0.002 C ATOM 23 C LIG 1 -7.110 -1.758 2.309 0.00 0.00 +0.023 C ATOM 24 N LIG 1 -4.801 -0.921 2.634 0.00 0.00 -0.298 NA ATOM 25 H LIG 1 -4.878 -0.576 3.590 0.00 0.00 +0.123 HD BRANCH 6 26 ATOM 26 C LIG 1 -3.457 0.310 -0.633 0.00 0.00 -0.041 A ATOM 27 C LIG 1 -3.584 1.703 -0.549 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -3.071 2.527 -1.554 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -2.429 1.973 -2.658 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -2.308 0.591 -2.766 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -2.823 -0.234 -1.764 0.00 0.00 +0.004 A ENDBRANCH 6 26 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 0.088 -0.415 2.091 0.00 0.00 +0.104 C BRANCH 32 33 ATOM 33 C LIG 1 1.082 0.551 1.452 0.00 0.00 +0.019 C BRANCH 33 34 ATOM 34 C LIG 1 2.523 0.177 1.799 0.00 0.00 +0.002 C BRANCH 34 35 ATOM 35 C LIG 1 3.552 1.183 1.273 0.00 0.00 +0.005 C BRANCH 35 36 ATOM 36 C LIG 1 3.647 1.210 -0.255 0.00 0.00 +0.035 C BRANCH 36 42 ATOM 37 N LIG 1 8.069 0.630 -1.011 0.00 0.00 -0.282 N ATOM 38 C LIG 1 8.289 1.920 -1.457 0.00 0.00 +0.248 C ATOM 39 O LIG 1 9.313 2.401 -1.899 0.00 0.00 -0.270 OA ATOM 40 C LIG 1 7.014 2.635 -1.342 0.00 0.00 +0.042 A ATOM 41 C LIG 1 6.041 1.731 -0.912 0.00 0.00 -0.015 A ATOM 42 C LIG 1 4.728 2.147 -0.727 0.00 0.00 -0.042 A ATOM 43 C LIG 1 4.439 3.502 -0.976 0.00 0.00 +0.004 A ATOM 44 C LIG 1 5.433 4.398 -1.412 0.00 0.00 +0.001 A ATOM 45 C LIG 1 6.743 3.964 -1.603 0.00 0.00 +0.013 A ATOM 46 C LIG 1 6.660 0.383 -0.742 0.00 0.00 +0.145 C BRANCH 37 53 ATOM 47 O LIG 1 12.670 -0.014 -3.064 0.00 0.00 -0.275 OA ATOM 48 C LIG 1 11.606 -0.117 -2.457 0.00 0.00 +0.219 C ATOM 49 N LIG 1 10.518 -0.694 -3.057 0.00 0.00 -0.255 N ATOM 50 H LIG 1 10.644 -0.950 -4.026 0.00 0.00 +0.158 HD ATOM 51 C LIG 1 9.253 -0.861 -2.555 0.00 0.00 +0.240 C ATOM 52 O LIG 1 8.342 -1.272 -3.275 0.00 0.00 -0.273 OA ATOM 53 C LIG 1 9.022 -0.470 -1.095 0.00 0.00 +0.163 C ATOM 54 C LIG 1 10.313 -0.294 -0.298 0.00 0.00 +0.041 C ATOM 55 C LIG 1 11.434 0.399 -1.051 0.00 0.00 +0.098 C ENDBRANCH 37 53 ENDBRANCH 36 42 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 9