REMARK Name = BDB037512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.684 -2.274 -0.876 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.347 -1.867 -0.812 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -0.921 -0.568 -0.616 0.00 0.00 +0.035 A ATOM 4 C LIG 1 0.456 -0.556 -0.991 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.856 -1.811 -1.274 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -1.860 0.528 -0.253 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.256 0.204 -0.819 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.173 -2.606 -0.874 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -3.671 -1.287 -0.695 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -4.866 -1.576 -0.549 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.774 0.668 1.267 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.224 -0.317 2.167 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.131 -0.120 3.547 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.598 1.062 4.041 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.513 1.246 5.365 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.158 2.057 3.180 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.248 1.860 1.801 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 0.114 -3.927 -0.432 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.662 -4.534 0.565 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.340 -5.817 1.015 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.762 -6.488 0.487 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.558 -5.874 -0.479 0.00 0.00 +0.002 A ATOM 23 C LIG 1 1.244 -4.590 -0.930 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 4 24 ATOM 24 C LIG 1 1.343 0.632 -1.066 0.00 0.00 +0.268 C ATOM 25 N LIG 1 2.529 0.602 -1.827 0.00 0.00 -0.283 N ATOM 26 C LIG 1 2.960 -0.562 -2.599 0.00 0.00 +0.133 C ATOM 27 O LIG 1 1.034 1.660 -0.461 0.00 0.00 -0.268 OA BRANCH 25 28 ATOM 28 C LIG 1 3.446 1.754 -1.662 0.00 0.00 +0.180 C BRANCH 28 29 ATOM 29 C LIG 1 4.243 2.085 -2.868 0.00 0.00 +0.085 C ATOM 30 N LIG 1 4.890 2.320 -3.803 0.00 0.00 -0.195 NA ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 4.352 1.628 -0.420 0.00 0.00 +0.053 C BRANCH 31 32 ATOM 32 C LIG 1 5.347 0.459 -0.472 0.00 0.00 +0.088 C BRANCH 32 33 ATOM 33 N LIG 1 6.280 0.557 0.663 0.00 0.00 -0.292 NA ATOM 34 C LIG 1 7.599 1.061 0.284 0.00 0.00 +0.070 C ATOM 35 C LIG 1 7.827 2.157 -0.710 0.00 0.00 +0.184 C ATOM 36 O LIG 1 8.697 2.851 0.239 0.00 0.00 -0.376 OA ATOM 37 C LIG 1 8.251 1.958 1.308 0.00 0.00 +0.184 C ATOM 38 C LIG 1 8.164 -0.310 0.079 0.00 0.00 +0.042 C ATOM 39 C LIG 1 6.933 -0.777 0.888 0.00 0.00 +0.087 C ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 7 40 ATOM 40 N LIG 1 -4.336 1.037 -0.283 0.00 0.00 -0.299 N ATOM 41 H LIG 1 -5.178 0.539 -0.011 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -4.399 2.384 -0.550 0.00 0.00 +0.245 C ATOM 43 O LIG 1 -3.541 2.972 -1.199 0.00 0.00 -0.270 OA BRANCH 42 44 ATOM 44 C LIG 1 -5.595 3.109 -0.039 0.00 0.00 +0.037 A ATOM 45 C LIG 1 -6.317 2.659 1.075 0.00 0.00 +0.025 A ATOM 46 C LIG 1 -7.443 3.369 1.528 0.00 0.00 +0.056 A ATOM 47 C LIG 1 -7.821 4.545 0.860 0.00 0.00 +0.012 A ATOM 48 C LIG 1 -7.092 5.005 -0.237 0.00 0.00 +0.001 A ATOM 49 C LIG 1 -5.981 4.290 -0.683 0.00 0.00 +0.013 A BRANCH 46 50 ATOM 50 C LIG 1 -8.223 2.904 2.734 0.00 0.00 +0.417 C ATOM 51 F LIG 1 -7.929 1.627 3.108 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -9.569 2.931 2.530 0.00 0.00 -0.166 F ATOM 53 F LIG 1 -7.994 3.679 3.830 0.00 0.00 -0.166 F ENDBRANCH 46 50 ENDBRANCH 42 44 ENDBRANCH 7 40 BRANCH 1 55 ATOM 54 C LIG 1 -3.556 -3.553 -2.805 0.00 0.00 +0.025 C ATOM 55 C LIG 1 -3.156 -3.583 -1.334 0.00 0.00 +0.112 C ENDBRANCH 1 55 TORSDOF 12