REMARK Name = BDB062409 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.129 0.032 1.427 0.00 0.00 -0.018 A ATOM 2 C LIG 1 -2.445 -1.075 1.961 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -1.083 -1.004 2.268 0.00 0.00 +0.013 A ATOM 4 C LIG 1 -0.370 0.176 2.034 0.00 0.00 +0.037 A ATOM 5 C LIG 1 -1.031 1.287 1.503 0.00 0.00 +0.013 A ATOM 6 C LIG 1 -2.397 1.212 1.203 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 7 C LIG 1 -7.381 -0.230 0.584 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -6.483 0.335 -0.355 0.00 0.00 +0.055 A ATOM 9 C LIG 1 -5.099 0.367 -0.093 0.00 0.00 +0.033 A ATOM 10 C LIG 1 -4.573 -0.038 1.141 0.00 0.00 -0.016 A ATOM 11 C LIG 1 -5.475 -0.499 2.105 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -6.846 -0.598 1.829 0.00 0.00 +0.025 A BRANCH 7 17 ATOM 13 C LIG 1 -12.144 -2.209 -1.062 0.00 0.00 +0.105 C ATOM 14 N LIG 1 -11.165 -2.249 0.022 0.00 0.00 -0.302 NA ATOM 15 C LIG 1 -9.832 -2.672 -0.456 0.00 0.00 +0.103 C ATOM 16 C LIG 1 -8.847 -1.536 -0.828 0.00 0.00 +0.120 C ATOM 17 N LIG 1 -8.717 -0.516 0.250 0.00 0.00 -0.326 N ATOM 18 C LIG 1 -9.721 -0.639 1.331 0.00 0.00 +0.120 C ATOM 19 C LIG 1 -11.107 -0.947 0.722 0.00 0.00 +0.103 C ENDBRANCH 7 17 BRANCH 8 20 ATOM 20 N LIG 1 -6.870 0.901 -1.591 0.00 0.00 -0.280 N ATOM 21 H LIG 1 -6.202 0.841 -2.348 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 -7.958 1.650 -1.945 0.00 0.00 +0.250 C ATOM 23 O LIG 1 -8.123 1.917 -3.138 0.00 0.00 -0.270 OA BRANCH 22 24 ATOM 24 C LIG 1 -8.872 2.268 -0.932 0.00 0.00 +0.065 A ATOM 25 C LIG 1 -10.320 2.361 -1.142 0.00 0.00 +0.073 A ATOM 26 C LIG 1 -11.090 2.941 -0.198 0.00 0.00 +0.083 A ATOM 27 C LIG 1 -10.489 3.520 1.024 0.00 0.00 +0.249 A ATOM 28 O LIG 1 -11.185 3.999 1.911 0.00 0.00 -0.268 OA ATOM 29 N LIG 1 -9.121 3.483 1.083 0.00 0.00 -0.328 N ATOM 30 H LIG 1 -8.703 3.893 1.912 0.00 0.00 +0.168 HD ATOM 31 C LIG 1 -8.329 2.881 0.136 0.00 0.00 +0.099 A BRANCH 25 32 ATOM 32 C LIG 1 -10.935 1.798 -2.390 0.00 0.00 +0.418 C ATOM 33 F LIG 1 -10.745 2.595 -3.469 0.00 0.00 -0.166 F ATOM 34 F LIG 1 -12.288 1.673 -2.258 0.00 0.00 -0.166 F ATOM 35 F LIG 1 -10.491 0.557 -2.702 0.00 0.00 -0.166 F ENDBRANCH 25 32 ENDBRANCH 22 24 ENDBRANCH 8 20 ENDBRANCH 1 10 BRANCH 4 36 ATOM 36 C LIG 1 1.070 0.221 2.405 0.00 0.00 +0.244 C ATOM 37 N LIG 1 1.874 1.020 1.621 0.00 0.00 -0.307 N ATOM 38 H LIG 1 1.519 1.343 0.732 0.00 0.00 +0.149 HD ATOM 39 O LIG 1 1.479 -0.451 3.345 0.00 0.00 -0.270 OA BRANCH 37 40 ATOM 40 C LIG 1 3.307 1.062 1.811 0.00 0.00 +0.139 C BRANCH 40 41 ATOM 41 C LIG 1 4.013 0.113 0.877 0.00 0.00 -0.030 A ATOM 42 C LIG 1 4.062 -1.257 1.168 0.00 0.00 +0.005 A ATOM 43 C LIG 1 4.712 -2.147 0.309 0.00 0.00 +0.005 A ATOM 44 C LIG 1 5.338 -1.685 -0.858 0.00 0.00 -0.030 A ATOM 45 C LIG 1 5.273 -0.315 -1.157 0.00 0.00 +0.005 A ATOM 46 C LIG 1 4.618 0.574 -0.299 0.00 0.00 +0.005 A BRANCH 44 47 ATOM 47 C LIG 1 6.043 -2.640 -1.795 0.00 0.00 +0.136 C BRANCH 47 48 ATOM 48 N LIG 1 7.069 -3.433 -1.120 0.00 0.00 -0.340 N ATOM 49 H LIG 1 6.662 -4.099 -0.468 0.00 0.00 +0.146 HD BRANCH 48 50 ATOM 50 C LIG 1 8.235 -2.849 -0.620 0.00 0.00 +0.028 A ATOM 51 C LIG 1 8.781 -1.663 -1.129 0.00 0.00 +0.036 A ATOM 52 C LIG 1 9.969 -1.206 -0.588 0.00 0.00 +0.051 A ATOM 53 C LIG 1 10.752 -0.013 -0.906 0.00 0.00 +0.255 C ATOM 54 N LIG 1 11.825 -0.009 -0.056 0.00 0.00 -0.222 N ATOM 55 C LIG 1 11.848 -1.135 0.724 0.00 0.00 +0.254 C ATOM 56 O LIG 1 12.681 -1.482 1.540 0.00 0.00 -0.270 OA ATOM 57 O LIG 1 10.464 0.778 -1.784 0.00 0.00 -0.270 OA ATOM 58 C LIG 1 10.643 -1.894 0.400 0.00 0.00 +0.050 A ATOM 59 C LIG 1 10.174 -3.088 0.895 0.00 0.00 +0.015 A ATOM 60 C LIG 1 8.968 -3.564 0.365 0.00 0.00 +0.024 A BRANCH 54 61 ATOM 61 C LIG 1 12.943 0.920 -0.118 0.00 0.00 +0.171 C ATOM 62 C LIG 1 13.840 0.556 -1.307 0.00 0.00 +0.240 C ATOM 63 O LIG 1 13.860 -0.551 -1.840 0.00 0.00 -0.273 OA ATOM 64 N LIG 1 14.704 1.546 -1.723 0.00 0.00 -0.255 N ATOM 65 H LIG 1 15.307 1.306 -2.499 0.00 0.00 +0.158 HD ATOM 66 C LIG 1 14.722 2.864 -1.337 0.00 0.00 +0.219 C ATOM 67 O LIG 1 15.493 3.665 -1.857 0.00 0.00 -0.275 OA ATOM 68 C LIG 1 13.792 3.254 -0.209 0.00 0.00 +0.098 C ATOM 69 C LIG 1 12.539 2.390 -0.202 0.00 0.00 +0.041 C ENDBRANCH 54 61 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 44 47 ENDBRANCH 40 41 ENDBRANCH 37 40 ENDBRANCH 4 36 TORSDOF 12