REMARK Name = BDB045020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.069 0.749 -1.701 0.00 0.00 -0.294 N ATOM 2 C LIG 1 0.337 1.203 -0.598 0.00 0.00 +0.220 C ATOM 3 O LIG 1 0.379 2.376 -0.216 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 4 ATOM 4 C LIG 1 -0.569 0.200 0.118 0.00 0.00 +0.090 C ATOM 5 C LIG 1 -1.997 0.293 -0.431 0.00 0.00 +0.028 C ATOM 6 C LIG 1 -2.946 -0.622 0.358 0.00 0.00 +0.090 C ATOM 7 C LIG 1 -2.841 -0.322 1.860 0.00 0.00 +0.093 C ATOM 8 N LIG 1 -1.462 -0.426 2.356 0.00 0.00 -0.315 NA ATOM 9 H LIG 1 -1.124 -1.382 2.243 0.00 0.00 +0.122 HD ATOM 10 C LIG 1 -0.577 0.494 1.625 0.00 0.00 +0.093 C BRANCH 6 11 ATOM 11 C LIG 1 -4.392 -0.466 -0.116 0.00 0.00 +0.222 C ATOM 12 N LIG 1 -5.251 -1.368 0.495 0.00 0.00 -0.282 N ATOM 13 H LIG 1 -4.836 -2.244 0.777 0.00 0.00 +0.155 HD ATOM 14 O LIG 1 -4.702 0.324 -1.004 0.00 0.00 -0.275 OA BRANCH 12 15 ATOM 15 C LIG 1 -6.665 -1.338 0.394 0.00 0.00 +0.079 A ATOM 16 C LIG 1 -7.394 -0.131 0.415 0.00 0.00 +0.141 A ATOM 17 C LIG 1 -8.792 -0.146 0.345 0.00 0.00 +0.047 A ATOM 18 C LIG 1 -9.475 -1.354 0.244 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -8.767 -2.554 0.244 0.00 0.00 +0.005 A ATOM 20 C LIG 1 -7.364 -2.565 0.332 0.00 0.00 -0.026 A ATOM 21 C LIG 1 -6.658 -3.894 0.328 0.00 0.00 +0.046 C BRANCH 16 22 ATOM 22 O LIG 1 -6.740 1.047 0.687 0.00 0.00 -0.493 OA ATOM 23 C LIG 1 -7.038 2.071 -0.262 0.00 0.00 +0.277 C ENDBRANCH 16 22 ENDBRANCH 12 15 ENDBRANCH 6 11 ENDBRANCH 2 4 BRANCH 1 24 ATOM 24 C LIG 1 1.185 -0.646 -2.065 0.00 0.00 +0.077 C ATOM 25 C LIG 1 1.373 -1.107 -3.491 0.00 0.00 +0.024 C ATOM 26 C LIG 1 0.080 -1.371 -2.792 0.00 0.00 +0.024 C ENDBRANCH 1 24 BRANCH 1 27 ATOM 27 C LIG 1 2.072 1.668 -2.255 0.00 0.00 +0.145 C BRANCH 27 34 ATOM 28 N LIG 1 5.019 1.458 -0.047 0.00 0.00 -0.346 N ATOM 29 C LIG 1 5.545 0.809 -1.144 0.00 0.00 +0.049 A ATOM 30 C LIG 1 4.548 0.794 -2.125 0.00 0.00 +0.005 A ATOM 31 C LIG 1 4.836 0.187 -3.366 0.00 0.00 +0.010 A ATOM 32 C LIG 1 6.091 -0.390 -3.586 0.00 0.00 +0.001 A ATOM 33 C LIG 1 7.062 -0.368 -2.591 0.00 0.00 +0.002 A ATOM 34 C LIG 1 3.393 1.448 -1.581 0.00 0.00 -0.005 A ATOM 35 C LIG 1 6.809 0.232 -1.355 0.00 0.00 +0.026 A ATOM 36 C LIG 1 3.735 1.855 -0.305 0.00 0.00 +0.092 A BRANCH 28 37 ATOM 37 C LIG 1 5.710 1.705 1.211 0.00 0.00 +0.124 C BRANCH 37 38 ATOM 38 C LIG 1 5.602 0.513 2.160 0.00 0.00 +0.049 C BRANCH 38 39 ATOM 39 C LIG 1 6.221 0.817 3.518 0.00 0.00 +0.161 C BRANCH 39 41 ATOM 40 C LIG 1 8.230 1.432 4.582 0.00 0.00 +0.193 C ATOM 41 O LIG 1 7.598 1.143 3.342 0.00 0.00 -0.383 OA ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 28 37 ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 11