REMARK Name = BDB011772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.067 -0.879 0.980 0.00 0.00 -0.264 N ATOM 2 C LIG 1 -1.548 -0.009 2.022 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -0.221 0.510 2.131 0.00 0.00 +0.058 A ATOM 4 C LIG 1 0.030 1.444 3.171 0.00 0.00 +0.025 A ATOM 5 C LIG 1 -0.918 1.799 4.128 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -2.169 1.230 4.077 0.00 0.00 +0.002 A ATOM 7 N LIG 1 0.879 0.239 1.225 0.00 0.00 -0.263 N ATOM 8 C LIG 1 2.222 0.482 1.593 0.00 0.00 +0.251 C ATOM 9 O LIG 1 2.657 0.521 2.742 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 0.659 -0.664 0.106 0.00 0.00 +0.145 C ATOM 11 C LIG 1 0.132 -2.006 0.601 0.00 0.00 +0.177 C ATOM 12 C LIG 1 -2.469 0.346 3.042 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -1.367 -1.931 0.398 0.00 0.00 +0.242 C ATOM 14 O LIG 1 -1.920 -2.786 -0.310 0.00 0.00 -0.273 OA ENDROOT BRANCH 8 15 ATOM 15 C LIG 1 3.194 0.758 0.501 0.00 0.00 +0.037 A ATOM 16 C LIG 1 4.449 0.147 0.534 0.00 0.00 +0.014 A ATOM 17 C LIG 1 5.379 0.421 -0.472 0.00 0.00 +0.012 A ATOM 18 C LIG 1 5.066 1.316 -1.506 0.00 0.00 +0.017 A ATOM 19 C LIG 1 3.808 1.934 -1.527 0.00 0.00 +0.012 A ATOM 20 C LIG 1 2.874 1.659 -0.522 0.00 0.00 +0.014 A BRANCH 18 21 ATOM 21 C LIG 1 6.099 1.582 -2.552 0.00 0.00 +0.160 C ATOM 22 O LIG 1 7.144 0.934 -2.563 0.00 0.00 -0.292 OA ATOM 23 C LIG 1 5.837 2.649 -3.582 0.00 0.00 +0.091 C ENDBRANCH 18 21 ENDBRANCH 8 15 BRANCH 11 24 ATOM 24 N LIG 1 0.632 -3.140 -0.181 0.00 0.00 -0.301 N ATOM 25 H LIG 1 -0.067 -3.713 -0.648 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.940 -3.552 -0.115 0.00 0.00 +0.230 C ATOM 27 O LIG 1 2.789 -2.953 0.542 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 2.250 -4.836 -0.909 0.00 0.00 +0.135 C ATOM 29 C LIG 1 2.124 -6.040 0.016 0.00 0.00 +0.033 C BRANCH 28 30 ATOM 30 N LIG 1 3.599 -4.738 -1.490 0.00 0.00 -0.320 NA ATOM 31 H LIG 1 3.970 -5.668 -1.674 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 4.214 -4.322 -0.784 0.00 0.00 +0.119 HD ENDBRANCH 28 30 ENDBRANCH 26 28 ENDBRANCH 11 24 BRANCH 1 33 ATOM 33 C LIG 1 -3.496 -0.755 0.576 0.00 0.00 +0.153 C BRANCH 33 35 ATOM 34 C LIG 1 -4.859 1.379 0.812 0.00 0.00 +0.125 A ATOM 35 C LIG 1 -3.894 0.639 0.089 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -3.303 1.207 -1.087 0.00 0.00 -0.010 A ATOM 37 C LIG 1 -3.605 2.550 -1.426 0.00 0.00 -0.016 A ATOM 38 C LIG 1 -3.011 3.157 -2.546 0.00 0.00 +0.023 A ATOM 39 C LIG 1 -2.136 2.444 -3.358 0.00 0.00 +0.018 A ATOM 40 C LIG 1 -1.855 1.115 -3.080 0.00 0.00 +0.016 A ATOM 41 BR LIG 1 -1.342 3.279 -4.855 0.00 0.00 -0.050 Br ATOM 42 C LIG 1 -4.511 3.276 -0.650 0.00 0.00 +0.012 A ATOM 43 C LIG 1 -2.439 0.507 -1.964 0.00 0.00 +0.010 A ATOM 44 C LIG 1 -5.149 2.692 0.443 0.00 0.00 +0.046 A BRANCH 34 46 ATOM 45 C LIG 1 -6.443 1.445 2.607 0.00 0.00 +0.277 C ATOM 46 O LIG 1 -5.474 0.728 1.851 0.00 0.00 -0.495 OA ENDBRANCH 34 46 ENDBRANCH 33 35 ENDBRANCH 1 33 TORSDOF 8