REMARK Name = BDB045253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.756 0.270 1.882 0.00 0.00 +0.115 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.126 -0.273 2.544 0.00 0.00 +0.096 C ATOM 3 C LIG 1 1.874 -0.787 1.805 0.00 0.00 +0.042 C ATOM 4 C LIG 1 1.549 -2.092 2.528 0.00 0.00 +0.088 C ATOM 5 N LIG 1 1.985 -1.897 3.913 0.00 0.00 -0.314 NA ATOM 6 H LIG 1 1.286 -1.314 4.383 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 3.246 -1.156 3.796 0.00 0.00 +0.103 C BRANCH 2 9 ATOM 8 C LIG 1 4.523 0.570 0.704 0.00 0.00 +0.401 C ATOM 9 N LIG 1 4.310 -0.328 1.706 0.00 0.00 -0.277 N ATOM 10 H LIG 1 4.877 -1.166 1.666 0.00 0.00 +0.152 HD ATOM 11 O LIG 1 3.825 1.546 0.479 0.00 0.00 -0.226 OA BRANCH 8 12 ATOM 12 O LIG 1 5.603 0.186 -0.013 0.00 0.00 -0.442 OA BRANCH 12 13 ATOM 13 C LIG 1 5.963 1.052 -1.108 0.00 0.00 +0.208 C BRANCH 13 14 ATOM 14 C LIG 1 7.459 0.891 -1.318 0.00 0.00 -0.007 A ATOM 15 C LIG 1 8.027 -0.360 -1.611 0.00 0.00 +0.007 A ATOM 16 C LIG 1 9.403 -0.489 -1.806 0.00 0.00 +0.000 A ATOM 17 C LIG 1 10.230 0.627 -1.705 0.00 0.00 +0.000 A ATOM 18 C LIG 1 9.683 1.873 -1.406 0.00 0.00 +0.000 A ATOM 19 C LIG 1 8.307 2.006 -1.213 0.00 0.00 +0.007 A ENDBRANCH 13 14 BRANCH 13 21 ATOM 20 C LIG 1 5.373 1.597 -3.535 0.00 0.00 +0.008 C ATOM 21 C LIG 1 5.135 0.673 -2.349 0.00 0.00 +0.046 C ENDBRANCH 13 21 ENDBRANCH 12 13 ENDBRANCH 8 12 ENDBRANCH 2 9 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 N LIG 1 -0.466 -0.114 1.159 0.00 0.00 -0.295 N ATOM 23 C LIG 1 -1.542 -0.529 1.950 0.00 0.00 +0.247 C ATOM 24 O LIG 1 -1.481 -0.634 3.175 0.00 0.00 -0.270 OA BRANCH 23 25 ATOM 25 C LIG 1 -2.826 -0.901 1.342 0.00 0.00 +0.041 A ATOM 26 C LIG 1 -3.760 0.084 1.030 0.00 0.00 +0.062 A ATOM 27 C LIG 1 -4.995 -0.299 0.509 0.00 0.00 +0.163 A ATOM 28 C LIG 1 -5.343 -1.655 0.373 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -4.407 -2.631 0.730 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -3.153 -2.255 1.224 0.00 0.00 +0.017 A BRANCH 28 31 ATOM 31 O LIG 1 -6.598 -1.912 -0.114 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -7.066 -3.252 -0.021 0.00 0.00 +0.277 C ENDBRANCH 28 31 BRANCH 27 33 ATOM 33 O LIG 1 -5.894 0.697 0.223 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.918 0.967 -1.184 0.00 0.00 +0.231 C BRANCH 34 35 ATOM 35 C LIG 1 -7.176 1.765 -1.503 0.00 0.00 +0.069 C BRANCH 35 36 ATOM 36 C LIG 1 -8.443 0.962 -1.211 0.00 0.00 +0.163 C BRANCH 36 37 ATOM 37 O LIG 1 -9.612 1.660 -1.646 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 -10.007 2.695 -0.756 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 27 33 ENDBRANCH 23 25 BRANCH 22 39 ATOM 39 C LIG 1 -0.394 -0.026 -0.320 0.00 0.00 +0.070 C ATOM 40 C LIG 1 -1.238 1.103 -0.909 0.00 0.00 +0.028 C ATOM 41 C LIG 1 -0.633 -1.357 -1.030 0.00 0.00 +0.028 C ENDBRANCH 22 39 ENDBRANCH 1 22 TORSDOF 15