REMARK Name = BDB041723 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.958 -1.792 0.822 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.703 -2.043 0.235 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.688 -1.107 0.154 0.00 0.00 +0.022 A ATOM 4 C LIG 1 0.459 -1.852 -0.165 0.00 0.00 +0.141 A ATOM 5 N LIG 1 0.193 -3.148 -0.328 0.00 0.00 -0.173 NA ATOM 6 C LIG 1 -0.901 0.320 0.532 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -2.405 0.630 0.392 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -1.169 -3.224 -0.281 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -3.210 -0.445 1.171 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.041 -0.114 2.024 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.046 1.142 -0.321 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.312 1.472 0.199 0.00 0.00 +0.009 A ATOM 13 C LIG 1 2.260 2.177 -0.560 0.00 0.00 -0.030 A ATOM 14 C LIG 1 1.928 2.572 -1.859 0.00 0.00 +0.005 A ATOM 15 C LIG 1 0.671 2.273 -2.383 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -0.259 1.559 -1.624 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 C LIG 1 3.636 2.431 0.001 0.00 0.00 +0.139 C BRANCH 17 18 ATOM 18 N LIG 1 4.477 1.271 -0.178 0.00 0.00 -0.307 N ATOM 19 H LIG 1 4.831 1.107 -1.117 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 4.570 0.287 0.760 0.00 0.00 +0.241 C ATOM 21 O LIG 1 4.053 0.363 1.871 0.00 0.00 -0.271 OA BRANCH 20 22 ATOM 22 C LIG 1 5.276 -0.959 0.361 0.00 0.00 +0.024 C ATOM 23 C LIG 1 4.964 -2.198 1.155 0.00 0.00 +0.041 C ATOM 24 C LIG 1 6.104 -3.141 0.790 0.00 0.00 +0.010 C ATOM 25 C LIG 1 6.634 -2.651 -0.552 0.00 0.00 +0.043 C ATOM 26 C LIG 1 6.205 -1.215 -0.576 0.00 0.00 +0.045 C BRANCH 26 27 ATOM 27 C LIG 1 6.777 -0.283 -1.559 0.00 0.00 +0.335 C ATOM 28 O LIG 1 6.149 0.612 -2.102 0.00 0.00 -0.245 OA BRANCH 27 29 ATOM 29 O LIG 1 8.080 -0.586 -1.771 0.00 0.00 -0.465 OA ATOM 30 C LIG 1 8.728 0.267 -2.716 0.00 0.00 +0.280 C ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 20 22 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 6 11 BRANCH 8 31 ATOM 31 C LIG 1 -1.816 -4.361 -0.839 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -1.116 -5.572 -0.940 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -1.735 -6.694 -1.496 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -3.042 -6.607 -1.972 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.728 -5.395 -1.908 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.115 -4.270 -1.352 0.00 0.00 +0.028 A ENDBRANCH 8 31 BRANCH 7 37 ATOM 37 N LIG 1 -2.755 1.956 0.916 0.00 0.00 -0.299 N ATOM 38 H LIG 1 -2.987 1.984 1.903 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.319 2.913 0.103 0.00 0.00 +0.245 C ATOM 40 O LIG 1 -3.458 2.778 -1.107 0.00 0.00 -0.270 OA BRANCH 39 41 ATOM 41 C LIG 1 -3.804 4.150 0.776 0.00 0.00 +0.037 A ATOM 42 C LIG 1 -4.823 4.889 0.158 0.00 0.00 +0.025 A ATOM 43 C LIG 1 -5.320 6.062 0.750 0.00 0.00 +0.056 A ATOM 44 C LIG 1 -4.762 6.496 1.963 0.00 0.00 +0.012 A ATOM 45 C LIG 1 -3.738 5.771 2.574 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -3.257 4.602 1.983 0.00 0.00 +0.013 A BRANCH 43 47 ATOM 47 C LIG 1 -6.406 6.857 0.069 0.00 0.00 +0.417 C ATOM 48 F LIG 1 -7.325 6.074 -0.560 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -7.115 7.640 0.930 0.00 0.00 -0.166 F ATOM 50 F LIG 1 -5.913 7.699 -0.881 0.00 0.00 -0.166 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 7 37 BRANCH 1 52 ATOM 51 C LIG 1 -5.208 -2.838 1.155 0.00 0.00 +0.025 C ATOM 52 C LIG 1 -3.732 -2.816 1.535 0.00 0.00 +0.112 C ENDBRANCH 1 52 TORSDOF 11