REMARK Name = BDB041009 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.400 -1.676 -2.018 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -2.099 -1.126 -2.028 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -1.817 0.234 -1.958 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -0.423 0.301 -1.684 0.00 0.00 +0.083 A ATOM 5 N LIG 1 0.109 -0.930 -1.624 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 -2.950 1.191 -2.131 0.00 0.00 +0.083 C ATOM 7 C LIG 1 -4.176 0.658 -1.370 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -0.859 -1.756 -2.087 0.00 0.00 -0.218 N ATOM 9 C LIG 1 -4.491 -0.793 -1.808 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -5.659 -1.196 -1.796 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -2.541 2.626 -1.868 0.00 0.00 -0.037 A ATOM 12 C LIG 1 -2.343 3.145 -0.577 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.994 4.484 -0.385 0.00 0.00 +0.038 A ATOM 14 C LIG 1 -1.840 5.319 -1.482 0.00 0.00 +0.123 A ATOM 15 F LIG 1 -1.493 6.597 -1.297 0.00 0.00 -0.205 F ATOM 16 C LIG 1 -2.031 4.841 -2.770 0.00 0.00 +0.038 A ATOM 17 C LIG 1 -2.381 3.503 -2.962 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -0.461 -2.991 -2.658 0.00 0.00 +0.067 A ATOM 19 C LIG 1 0.650 -3.666 -2.134 0.00 0.00 +0.028 A ATOM 20 C LIG 1 1.069 -4.868 -2.705 0.00 0.00 +0.002 A ATOM 21 C LIG 1 0.405 -5.379 -3.820 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -0.673 -4.686 -4.370 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -1.102 -3.489 -3.796 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 -4.028 0.586 0.092 0.00 0.00 -0.299 N ATOM 25 H LIG 1 -3.400 -0.124 0.446 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -4.955 1.154 0.938 0.00 0.00 +0.245 C ATOM 27 O LIG 1 -5.860 1.889 0.556 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -4.818 0.831 2.388 0.00 0.00 +0.037 A ATOM 29 C LIG 1 -5.960 0.934 3.196 0.00 0.00 +0.025 A ATOM 30 C LIG 1 -5.901 0.633 4.567 0.00 0.00 +0.056 A ATOM 31 C LIG 1 -4.672 0.247 5.125 0.00 0.00 +0.012 A ATOM 32 C LIG 1 -3.530 0.154 4.327 0.00 0.00 +0.001 A ATOM 33 C LIG 1 -3.598 0.452 2.963 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 -7.132 0.761 5.432 0.00 0.00 +0.417 C ATOM 35 F LIG 1 -7.235 1.992 6.007 0.00 0.00 -0.166 F ATOM 36 F LIG 1 -7.152 -0.135 6.459 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -8.294 0.566 4.751 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -4.489 -3.642 -3.127 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -3.720 -3.105 -1.926 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 0.486 1.478 -1.470 0.00 0.00 +0.138 C BRANCH 40 41 ATOM 41 N LIG 1 0.580 1.829 -0.046 0.00 0.00 -0.310 NA ATOM 42 H LIG 1 0.872 2.804 0.022 0.00 0.00 +0.122 HD BRANCH 41 43 ATOM 43 C LIG 1 1.509 0.993 0.724 0.00 0.00 +0.083 C BRANCH 43 44 ATOM 44 C LIG 1 2.979 1.225 0.368 0.00 0.00 +0.034 C BRANCH 44 45 ATOM 45 C LIG 1 3.905 0.438 1.287 0.00 0.00 +0.109 C BRANCH 45 46 ATOM 46 N LIG 1 5.286 0.613 0.904 0.00 0.00 -0.281 N ATOM 47 H LIG 1 5.544 0.612 -0.074 0.00 0.00 +0.152 HD ATOM 48 C LIG 1 6.316 0.309 1.744 0.00 0.00 +0.401 C ATOM 49 O LIG 1 6.204 0.054 2.931 0.00 0.00 -0.226 OA BRANCH 48 50 ATOM 50 O LIG 1 7.465 0.319 1.026 0.00 0.00 -0.445 OA BRANCH 50 51 ATOM 51 C LIG 1 8.738 0.021 1.654 0.00 0.00 +0.107 C ATOM 52 C LIG 1 9.766 0.134 0.518 0.00 0.00 +0.055 C ATOM 53 C LIG 1 9.086 1.059 2.726 0.00 0.00 +0.055 C ATOM 54 C LIG 1 8.768 -1.411 2.202 0.00 0.00 +0.055 C ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 14