REMARK Name = BDB037521 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.050 -2.199 -0.857 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.731 -1.737 -1.004 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.396 -0.468 -1.429 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -0.045 -0.565 -1.847 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.458 -1.779 -1.558 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -2.416 0.609 -1.560 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.679 0.240 -0.745 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.523 -2.410 -0.858 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -4.069 -1.231 -1.031 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -5.240 -1.520 -1.288 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.784 1.933 -1.157 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -1.091 2.121 0.056 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.544 3.363 0.385 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -0.688 4.430 -0.491 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -0.180 5.626 -0.164 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -1.365 4.278 -1.692 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -1.912 3.035 -2.024 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.177 -3.500 -0.016 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -0.932 -3.790 1.126 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -0.557 -4.846 1.960 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.576 -5.605 1.665 0.00 0.00 +0.000 A ATOM 22 C LIG 1 1.346 -5.302 0.545 0.00 0.00 +0.002 A ATOM 23 C LIG 1 0.980 -4.245 -0.290 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -3.532 0.319 0.725 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -2.806 -0.269 1.119 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.584 0.393 1.607 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -4.500 -0.146 2.704 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -5.817 1.106 1.215 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -7.047 0.449 1.336 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -8.235 1.114 0.994 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -8.162 2.446 0.547 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -6.932 3.103 0.444 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -5.756 2.434 0.780 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -9.572 0.419 1.084 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -10.476 1.119 1.827 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -10.149 0.249 -0.139 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -9.512 -0.822 1.642 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 4 38 ATOM 38 C LIG 1 0.732 0.433 -2.604 0.00 0.00 +0.268 C ATOM 39 N LIG 1 2.037 0.711 -2.182 0.00 0.00 -0.282 N ATOM 40 O LIG 1 0.245 0.975 -3.596 0.00 0.00 -0.268 OA BRANCH 39 41 ATOM 41 C LIG 1 2.591 0.226 -0.906 0.00 0.00 +0.124 C BRANCH 41 42 ATOM 42 C LIG 1 3.620 1.148 -0.212 0.00 0.00 +0.103 C BRANCH 42 43 ATOM 43 N LIG 1 3.860 0.799 1.200 0.00 0.00 -0.298 NA ATOM 44 C LIG 1 4.749 1.790 1.851 0.00 0.00 +0.100 C ATOM 45 C LIG 1 6.246 1.675 1.460 0.00 0.00 +0.100 C ATOM 46 N LIG 1 6.768 0.312 1.678 0.00 0.00 -0.293 NA ATOM 47 C LIG 1 5.916 -0.688 1.011 0.00 0.00 +0.100 C ATOM 48 C LIG 1 4.430 -0.546 1.409 0.00 0.00 +0.100 C BRANCH 46 49 ATOM 49 C LIG 1 8.189 0.074 1.325 0.00 0.00 +0.108 C ATOM 50 C LIG 1 9.139 1.123 1.922 0.00 0.00 +0.181 C ATOM 51 O LIG 1 9.247 1.802 0.638 0.00 0.00 -0.377 OA ATOM 52 C LIG 1 8.633 0.662 -0.022 0.00 0.00 +0.181 C ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 39 41 BRANCH 39 53 ATOM 53 C LIG 1 2.888 1.437 -3.123 0.00 0.00 +0.227 C BRANCH 53 54 ATOM 54 C LIG 1 2.816 2.900 -2.956 0.00 0.00 +0.082 C ATOM 55 N LIG 1 2.802 4.052 -2.809 0.00 0.00 -0.195 NA ENDBRANCH 53 54 ENDBRANCH 39 53 ENDBRANCH 4 38 BRANCH 1 57 ATOM 56 C LIG 1 -4.341 -4.130 0.077 0.00 0.00 +0.025 C ATOM 57 C LIG 1 -3.441 -3.603 -1.035 0.00 0.00 +0.112 C ENDBRANCH 1 57 TORSDOF 13