REMARK Name = BDB025551 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.200 -1.478 0.812 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.482 -1.501 0.116 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.777 -0.541 -0.830 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -0.975 0.372 -1.043 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -2.311 -2.611 0.574 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.415 -3.413 1.524 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.414 -2.373 2.027 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.200 -1.663 0.116 0.00 0.00 -0.310 N ATOM 9 H LIG 1 2.843 -2.062 -0.559 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.909 -2.065 -0.087 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.686 -2.949 -0.917 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.605 -0.442 0.774 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 6.912 -0.043 0.661 0.00 0.00 -0.010 A ATOM 14 C LIG 1 6.121 0.454 -0.382 0.00 0.00 +0.009 A ATOM 15 C LIG 1 4.729 0.332 -0.343 0.00 0.00 +0.006 A ATOM 16 C LIG 1 4.100 -0.286 0.747 0.00 0.00 -0.030 A ATOM 17 C LIG 1 4.890 -0.794 1.785 0.00 0.00 +0.006 A ATOM 18 C LIG 1 6.282 -0.668 1.745 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 8.684 2.650 0.387 0.00 0.00 +0.067 C ATOM 20 C LIG 1 9.153 1.242 0.486 0.00 0.00 +0.053 A ATOM 21 C LIG 1 8.367 0.104 0.616 0.00 0.00 +0.042 A ATOM 22 S LIG 1 9.381 -1.284 0.704 0.00 0.00 -0.075 S ATOM 23 C LIG 1 10.755 -0.277 0.560 0.00 0.00 +0.156 A ATOM 24 N LIG 1 10.521 1.011 0.454 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -2.148 -3.964 2.604 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -1.538 -4.518 3.122 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -3.129 -0.630 -1.555 0.00 0.00 +0.200 C BRANCH 27 28 ATOM 28 N LIG 1 -4.156 -0.035 -0.711 0.00 0.00 -0.239 N ATOM 29 N LIG 1 -5.306 -0.705 -0.485 0.00 0.00 -0.065 NA ATOM 30 N LIG 1 -6.054 0.041 0.319 0.00 0.00 -0.134 NA ATOM 31 C LIG 1 -5.355 1.176 0.601 0.00 0.00 +0.089 A ATOM 32 C LIG 1 -4.136 1.147 -0.028 0.00 0.00 +0.135 A BRANCH 31 33 ATOM 33 C LIG 1 -5.876 2.319 1.523 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -5.911 3.722 0.952 0.00 0.00 +0.014 C ATOM 35 C LIG 1 -7.191 2.960 1.130 0.00 0.00 +0.014 C ATOM 36 C LIG 1 -5.588 2.150 2.989 0.00 0.00 +0.018 C ENDBRANCH 31 33 ENDBRANCH 27 28 BRANCH 27 37 ATOM 37 C LIG 1 -3.130 -0.095 -3.034 0.00 0.00 -0.007 C ATOM 38 C LIG 1 -4.471 -0.461 -3.714 0.00 0.00 +0.013 C ATOM 39 C LIG 1 -2.950 1.430 -3.156 0.00 0.00 +0.013 C ATOM 40 C LIG 1 -2.009 -0.792 -3.838 0.00 0.00 +0.013 C ENDBRANCH 27 37 ENDBRANCH 3 27 TORSDOF 9