REMARK Name = BDB041778 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.385 0.287 1.089 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -4.211 0.343 -0.218 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -5.583 -0.350 0.025 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -6.641 0.196 -0.309 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.546 -1.647 0.587 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.348 -2.021 1.215 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.917 -3.266 1.670 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.920 -3.105 2.588 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.500 -1.851 2.405 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.344 -1.131 1.544 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.248 0.742 -0.100 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -1.074 0.281 -0.003 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.950 0.768 0.982 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.466 1.725 1.887 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.152 2.189 1.802 0.00 0.00 +0.001 A ATOM 16 C LIG 1 0.699 1.704 0.810 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 1.149 0.203 -1.185 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 2.408 -1.589 -0.049 0.00 0.00 +0.241 C ATOM 19 N LIG 1 2.368 -0.364 -0.660 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.220 0.190 -0.680 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 1.443 -2.331 0.087 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 3.825 -2.693 1.581 0.00 0.00 +0.019 C ATOM 23 C LIG 1 3.767 -1.960 0.455 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 4.968 -1.597 -0.376 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 5.255 -0.148 -0.411 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 5.736 0.343 0.904 0.00 0.00 +0.100 C ATOM 27 C LIG 1 6.611 1.615 0.795 0.00 0.00 +0.100 C ATOM 28 N LIG 1 7.836 1.450 -0.025 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 7.672 0.335 -0.989 0.00 0.00 +0.100 C ATOM 30 C LIG 1 6.219 0.184 -1.484 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 9.003 1.179 0.841 0.00 0.00 +0.108 C ATOM 32 C LIG 1 9.487 2.466 1.535 0.00 0.00 +0.181 C ATOM 33 O LIG 1 10.837 2.259 1.038 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 10.321 1.318 0.056 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 -4.247 -4.577 1.220 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -4.845 -4.790 -0.029 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -5.145 -6.090 -0.451 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.821 -7.180 0.354 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.191 -6.979 1.580 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -3.899 -5.683 2.012 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 -4.430 1.710 -0.691 0.00 0.00 -0.297 N ATOM 42 H LIG 1 -5.241 2.228 -0.358 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -3.703 2.259 -1.734 0.00 0.00 +0.282 C ATOM 44 O LIG 1 -2.808 1.651 -2.313 0.00 0.00 -0.267 OA BRANCH 43 45 ATOM 45 C LIG 1 -4.093 3.670 -2.109 0.00 0.00 +0.216 A ATOM 46 N LIG 1 -3.381 4.276 -3.079 0.00 0.00 -0.219 NA ATOM 47 C LIG 1 -3.713 5.557 -3.373 0.00 0.00 +0.147 A ATOM 48 C LIG 1 -4.753 6.202 -2.721 0.00 0.00 +0.052 A ATOM 49 C LIG 1 -5.418 5.489 -1.748 0.00 0.00 +0.115 A ATOM 50 N LIG 1 -5.111 4.226 -1.413 0.00 0.00 -0.232 NA BRANCH 47 51 ATOM 51 C LIG 1 -2.939 6.288 -4.462 0.00 0.00 +0.434 C ATOM 52 F LIG 1 -3.367 5.971 -5.717 0.00 0.00 -0.164 F ATOM 53 F LIG 1 -1.599 6.047 -4.440 0.00 0.00 -0.164 F ATOM 54 F LIG 1 -3.065 7.648 -4.368 0.00 0.00 -0.164 F ENDBRANCH 47 51 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 55 ATOM 55 C LIG 1 -6.835 -2.299 0.851 0.00 0.00 +0.112 C ATOM 56 C LIG 1 -7.501 -1.765 2.114 0.00 0.00 +0.025 C ENDBRANCH 5 55 TORSDOF 12