REMARK Name = BDB031816 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.341 -1.083 0.994 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.388 -1.275 -0.401 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.495 -0.561 -1.208 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.459 0.308 -0.698 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.158 0.798 -1.841 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.625 0.339 -2.977 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -0.517 0.500 0.693 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.333 -0.508 -2.564 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.863 -1.008 -3.267 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 0.376 -0.203 1.515 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 5.183 1.187 -0.409 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.264 0.571 0.454 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.526 -0.705 0.932 0.00 0.00 -0.007 A ATOM 14 C LIG 1 3.788 -1.637 1.851 0.00 0.00 +0.081 C ATOM 15 C LIG 1 2.287 -1.836 1.902 0.00 0.00 +0.040 C ATOM 16 C LIG 1 4.700 -2.837 1.964 0.00 0.00 +0.228 C ATOM 17 N LIG 1 5.801 -2.588 1.164 0.00 0.00 -0.284 N ATOM 18 H LIG 1 6.566 -3.238 1.072 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 4.482 -3.830 2.637 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 3.011 -1.129 3.030 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.719 -1.335 0.552 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.647 -0.760 -0.290 0.00 0.00 +0.027 A ATOM 23 C LIG 1 6.366 0.520 -0.777 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 5.689 3.114 -1.715 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.813 2.440 -0.820 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.147 1.719 -1.793 0.00 0.00 -0.279 N ATOM 27 H LIG 1 -2.109 2.383 -2.564 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.535 1.464 -1.713 0.00 0.00 +0.170 A ATOM 29 C LIG 1 -4.115 0.422 -0.988 0.00 0.00 +0.178 A ATOM 30 C LIG 1 -5.494 0.387 -1.034 0.00 0.00 +0.162 A ATOM 31 N LIG 1 -6.265 1.270 -1.704 0.00 0.00 -0.237 NA ATOM 32 C LIG 1 -5.613 2.234 -2.366 0.00 0.00 +0.128 A ATOM 33 C LIG 1 -6.430 3.255 -3.093 0.00 0.00 +0.088 C ATOM 34 N LIG 1 -4.278 2.374 -2.386 0.00 0.00 -0.214 NA BRANCH 29 35 ATOM 35 O LIG 1 -3.321 -0.453 -0.319 0.00 0.00 -0.487 OA BRANCH 35 36 ATOM 36 C LIG 1 -3.891 -1.497 0.469 0.00 0.00 +0.232 C BRANCH 36 37 ATOM 37 C LIG 1 -4.203 -0.997 1.847 0.00 0.00 +0.027 C ATOM 38 C LIG 1 -4.750 -1.951 2.880 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -5.621 -0.853 2.341 0.00 0.00 +0.007 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 29 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7