REMARK Name = BDB011891 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.120 -0.475 1.038 0.00 0.00 +0.237 C ATOM 2 N LIG 1 -0.512 -1.653 0.455 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -1.853 -1.787 -0.148 0.00 0.00 +0.193 C ATOM 4 C LIG 1 -1.994 -3.277 -0.317 0.00 0.00 -0.014 A ATOM 5 C LIG 1 -0.792 -3.917 0.011 0.00 0.00 -0.025 A ATOM 6 C LIG 1 -0.674 -5.294 -0.062 0.00 0.00 +0.005 A ATOM 7 C LIG 1 -1.786 -6.034 -0.471 0.00 0.00 +0.000 A ATOM 8 C LIG 1 -2.989 -5.392 -0.804 0.00 0.00 +0.000 A ATOM 9 C LIG 1 -3.100 -4.002 -0.726 0.00 0.00 +0.006 A ATOM 10 C LIG 1 0.238 -2.910 0.408 0.00 0.00 +0.144 C ATOM 11 O LIG 1 -0.877 0.505 1.044 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 12 ATOM 12 C LIG 1 -1.940 -1.011 -1.490 0.00 0.00 +0.242 C ATOM 13 N LIG 1 -2.259 0.328 -1.301 0.00 0.00 -0.279 N ATOM 14 H LIG 1 -1.986 0.713 -0.390 0.00 0.00 +0.155 HD ATOM 15 O LIG 1 -1.663 -1.518 -2.574 0.00 0.00 -0.273 OA BRANCH 13 16 ATOM 16 C LIG 1 -2.503 1.275 -2.321 0.00 0.00 +0.105 A ATOM 17 C LIG 1 -3.026 0.972 -3.582 0.00 0.00 +0.147 A ATOM 18 F LIG 1 -3.452 -0.263 -3.882 0.00 0.00 -0.203 F ATOM 19 C LIG 1 -3.248 1.975 -4.532 0.00 0.00 +0.040 A ATOM 20 C LIG 1 -2.977 3.310 -4.220 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -2.498 3.636 -2.951 0.00 0.00 +0.040 A ATOM 22 C LIG 1 -2.270 2.623 -2.019 0.00 0.00 +0.147 A ATOM 23 F LIG 1 -1.821 2.966 -0.798 0.00 0.00 -0.203 F ENDBRANCH 13 16 ENDBRANCH 3 12 BRANCH 1 24 ATOM 24 C LIG 1 1.264 -0.406 1.729 0.00 0.00 +0.162 C BRANCH 24 26 ATOM 25 C LIG 1 2.570 1.380 0.617 0.00 0.00 +0.230 C ATOM 26 N LIG 1 1.705 0.986 1.622 0.00 0.00 -0.302 N ATOM 27 H LIG 1 1.016 1.668 1.916 0.00 0.00 +0.150 HD ATOM 28 O LIG 1 3.245 0.588 -0.042 0.00 0.00 -0.274 OA BRANCH 25 29 ATOM 29 C LIG 1 2.634 2.910 0.398 0.00 0.00 +0.137 C ATOM 30 C LIG 1 1.307 3.416 -0.177 0.00 0.00 +0.034 C BRANCH 29 32 ATOM 31 C LIG 1 4.881 3.776 0.063 0.00 0.00 +0.101 C ATOM 32 N LIG 1 3.696 3.232 -0.583 0.00 0.00 -0.309 NA ATOM 33 H LIG 1 3.948 2.357 -1.049 0.00 0.00 +0.122 HD ENDBRANCH 29 32 ENDBRANCH 25 29 ENDBRANCH 24 26 BRANCH 24 34 ATOM 34 C LIG 1 1.171 -0.876 3.200 0.00 0.00 +0.012 C ATOM 35 C LIG 1 0.348 0.059 4.095 0.00 0.00 +0.009 C ATOM 36 C LIG 1 2.571 -1.057 3.796 0.00 0.00 +0.009 C ENDBRANCH 24 34 ENDBRANCH 1 24 TORSDOF 7