REMARK Name = BDB041601 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.572 0.321 -1.338 0.00 0.00 -0.248 N ATOM 2 C LIG 1 0.775 0.902 -0.361 0.00 0.00 +0.253 C ATOM 3 O LIG 1 1.067 1.583 0.603 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -0.613 0.542 -0.687 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -1.774 0.891 -0.025 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -2.993 0.445 -0.555 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.996 -0.340 -1.734 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.802 -0.697 -2.392 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.610 -0.234 -1.843 0.00 0.00 -0.006 A ATOM 10 C LIG 1 0.797 -0.424 -2.314 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 5.146 1.246 -0.770 0.00 0.00 -0.030 A ATOM 12 C LIG 1 3.751 1.165 -0.610 0.00 0.00 +0.048 A ATOM 13 C LIG 1 2.971 0.401 -1.472 0.00 0.00 +0.130 A ATOM 14 N LIG 1 3.522 -0.309 -2.483 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 4.855 -0.279 -2.650 0.00 0.00 +0.121 A ATOM 16 C LIG 1 5.676 0.489 -1.827 0.00 0.00 +0.048 A BRANCH 11 17 ATOM 17 C LIG 1 6.081 2.131 0.240 0.00 0.00 +0.049 C ATOM 18 C LIG 1 5.562 3.574 0.540 0.00 0.00 +0.174 C ATOM 19 O LIG 1 6.476 4.136 -0.438 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.257 2.914 -0.423 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 6.425 1.224 1.434 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 7.405 -0.374 3.876 0.00 0.00 +0.151 C ATOM 23 N LIG 1 7.697 1.009 3.607 0.00 0.00 -0.320 N ATOM 24 C LIG 1 7.280 1.758 2.532 0.00 0.00 +0.134 A ATOM 25 N LIG 1 7.763 2.975 2.671 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 8.492 3.025 3.833 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 8.445 1.836 4.384 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 15 28 ATOM 28 N LIG 1 5.447 -0.981 -3.704 0.00 0.00 -0.328 N ATOM 29 H LIG 1 6.294 -1.456 -3.401 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 4.572 -1.812 -4.536 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 4.077 -3.086 -3.847 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 5.191 -3.985 -3.529 0.00 0.00 +0.064 C ATOM 33 N LIG 1 6.085 -4.679 -3.273 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 15 28 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 -1.815 -1.509 -3.659 0.00 0.00 +0.418 C ATOM 35 F LIG 1 -1.548 -0.752 -4.757 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -0.878 -2.500 -3.655 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -3.005 -2.122 -3.901 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 -4.297 0.820 0.123 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 -4.413 0.240 1.472 0.00 0.00 -0.295 NA ATOM 40 C LIG 1 -4.753 -1.208 1.416 0.00 0.00 +0.103 C ATOM 41 C LIG 1 -6.240 -1.579 1.672 0.00 0.00 +0.120 C ATOM 42 N LIG 1 -7.118 -0.541 1.099 0.00 0.00 -0.325 N ATOM 43 C LIG 1 -6.907 0.792 1.731 0.00 0.00 +0.120 C ATOM 44 C LIG 1 -5.451 0.954 2.249 0.00 0.00 +0.103 C BRANCH 42 45 ATOM 45 C LIG 1 -8.494 -0.861 1.040 0.00 0.00 +0.072 A ATOM 46 C LIG 1 -9.227 -0.420 -0.077 0.00 0.00 +0.138 A ATOM 47 C LIG 1 -10.591 -0.645 -0.212 0.00 0.00 +0.047 A ATOM 48 C LIG 1 -11.261 -1.340 0.790 0.00 0.00 +0.004 A ATOM 49 C LIG 1 -10.560 -1.800 1.908 0.00 0.00 +0.002 A ATOM 50 C LIG 1 -9.185 -1.561 2.034 0.00 0.00 +0.027 A BRANCH 46 51 ATOM 51 O LIG 1 -8.558 0.226 -1.086 0.00 0.00 -0.505 OA ATOM 52 H LIG 1 -7.624 0.134 -0.806 0.00 0.00 +0.292 HD ENDBRANCH 46 51 ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 13