REMARK Name = BDB043301 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.359 -0.636 -1.087 0.00 0.00 +0.246 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.414 -0.037 -0.336 0.00 0.00 -0.289 N ATOM 3 H LIG 1 -1.990 0.586 -0.878 0.00 0.00 +0.151 HD ATOM 4 C LIG 1 -1.969 -0.714 0.723 0.00 0.00 +0.218 C ATOM 5 O LIG 1 -1.515 -1.775 1.140 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.153 0.012 1.353 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -2.594 1.118 2.271 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -3.632 2.159 2.654 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -4.077 3.167 1.750 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -5.100 4.056 2.170 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -5.576 5.047 1.294 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -5.053 5.182 0.009 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -4.042 4.331 -0.414 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -5.638 3.945 3.459 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -5.181 2.973 4.343 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.559 3.343 0.446 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -4.187 2.088 3.945 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -4.062 -0.973 2.115 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -4.918 -1.810 1.178 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -6.101 -1.304 0.564 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -6.826 -2.148 -0.317 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -7.993 -1.676 -0.941 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -8.459 -0.382 -0.714 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.763 0.457 0.145 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -6.375 -3.452 -0.566 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -5.219 -3.937 0.038 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -6.605 0.002 0.777 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -4.496 -3.122 0.901 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 29 N LIG 1 2.064 -1.077 -1.151 0.00 0.00 -0.307 N ATOM 30 H LIG 1 1.871 -1.202 -2.142 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 1.043 -0.520 -0.391 0.00 0.00 +0.252 C ATOM 32 O LIG 1 1.241 0.034 0.689 0.00 0.00 -0.272 OA BRANCH 29 33 ATOM 33 C LIG 1 3.475 -0.960 -0.773 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 4.358 -1.208 -2.025 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 3.913 -0.345 -3.090 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 4.167 0.568 -2.829 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 5.865 -1.027 -1.806 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 7.275 0.405 -0.450 0.00 0.00 -0.315 N ATOM 39 H LIG 1 7.766 -0.449 -0.219 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 6.191 0.359 -1.293 0.00 0.00 +0.216 C ATOM 41 O LIG 1 5.539 1.344 -1.629 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 7.703 1.626 0.208 0.00 0.00 +0.107 C BRANCH 42 43 ATOM 43 C LIG 1 7.363 1.622 1.708 0.00 0.00 +0.003 C ATOM 44 C LIG 1 8.054 2.798 2.403 0.00 0.00 +0.009 C BRANCH 43 46 ATOM 45 C LIG 1 5.068 2.820 1.561 0.00 0.00 +0.004 C ATOM 46 C LIG 1 5.850 1.594 2.010 0.00 0.00 +0.001 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 47 ATOM 47 C LIG 1 3.808 -1.844 0.451 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 3.496 -3.354 0.311 0.00 0.00 -0.015 C ATOM 49 C LIG 1 4.692 -4.158 -0.203 0.00 0.00 +0.007 C ATOM 50 C LIG 1 3.076 -3.920 1.673 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 33 47 ENDBRANCH 29 33 ENDBRANCH 1 31 BRANCH 1 51 ATOM 51 N LIG 1 -0.356 0.160 -2.314 0.00 0.00 -0.319 N ATOM 52 H LIG 1 0.414 0.827 -2.311 0.00 0.00 +0.148 HD BRANCH 51 53 ATOM 53 C LIG 1 -0.489 -0.503 -3.539 0.00 0.00 +0.029 A ATOM 54 C LIG 1 -1.417 -1.532 -3.740 0.00 0.00 +0.023 A ATOM 55 C LIG 1 -1.552 -2.145 -4.988 0.00 0.00 +0.002 A ATOM 56 C LIG 1 -0.776 -1.720 -6.062 0.00 0.00 +0.000 A ATOM 57 C LIG 1 0.125 -0.674 -5.890 0.00 0.00 +0.002 A ATOM 58 C LIG 1 0.256 -0.063 -4.641 0.00 0.00 +0.023 A ENDBRANCH 51 53 ENDBRANCH 1 51 TORSDOF 19