REMARK Name = BDB037795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.230 1.469 -1.875 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.003 0.265 -1.196 0.00 0.00 +0.136 A ATOM 3 C LIG 1 -1.952 -0.411 -0.458 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -1.245 -1.423 0.252 0.00 0.00 +0.153 A ATOM 5 N LIG 1 0.070 -1.339 -0.023 0.00 0.00 -0.160 NA ATOM 6 C LIG 1 -3.392 -0.022 -0.462 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -3.676 0.833 -1.720 0.00 0.00 +0.172 C ATOM 8 N LIG 1 0.160 -0.483 -1.076 0.00 0.00 -0.217 N ATOM 9 C LIG 1 -2.570 1.884 -1.996 0.00 0.00 +0.242 C ATOM 10 O LIG 1 -2.879 3.023 -2.369 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.832 -2.440 1.154 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -1.028 -3.091 2.078 0.00 0.00 -0.280 N ATOM 13 C LIG 1 -1.595 -4.139 2.924 0.00 0.00 +0.179 C ATOM 14 C LIG 1 -0.361 -4.871 3.464 0.00 0.00 +0.039 C ATOM 15 C LIG 1 0.689 -3.768 3.549 0.00 0.00 +0.022 C ATOM 16 C LIG 1 0.401 -2.929 2.309 0.00 0.00 +0.109 C ATOM 17 O LIG 1 -3.030 -2.722 1.080 0.00 0.00 -0.268 OA BRANCH 13 18 ATOM 18 C LIG 1 -2.415 -3.589 4.028 0.00 0.00 +0.085 C ATOM 19 N LIG 1 -3.039 -3.169 4.913 0.00 0.00 -0.195 NA ENDBRANCH 13 18 ENDBRANCH 4 11 BRANCH 6 20 ATOM 20 C LIG 1 -3.662 0.645 0.884 0.00 0.00 -0.037 A ATOM 21 C LIG 1 -3.122 1.888 1.260 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -3.413 2.449 2.507 0.00 0.00 +0.038 A ATOM 23 C LIG 1 -4.244 1.774 3.390 0.00 0.00 +0.123 A ATOM 24 F LIG 1 -4.515 2.316 4.586 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -4.798 0.551 3.049 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -4.513 -0.006 1.800 0.00 0.00 +0.007 A ENDBRANCH 6 20 BRANCH 8 27 ATOM 27 C LIG 1 1.276 -0.596 -1.952 0.00 0.00 +0.071 A ATOM 28 C LIG 1 2.485 -1.117 -1.458 0.00 0.00 +0.073 A ATOM 29 C LIG 1 3.580 -1.274 -2.307 0.00 0.00 +0.123 A ATOM 30 C LIG 1 3.455 -0.927 -3.654 0.00 0.00 +0.046 A ATOM 31 C LIG 1 2.253 -0.431 -4.156 0.00 0.00 +0.006 A ATOM 32 C LIG 1 1.158 -0.271 -3.309 0.00 0.00 +0.028 A BRANCH 29 33 ATOM 33 O LIG 1 4.818 -1.737 -1.957 0.00 0.00 -0.492 OA BRANCH 33 34 ATOM 34 C LIG 1 5.075 -2.095 -0.597 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 5.452 -0.874 0.244 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 6.747 -0.200 -0.225 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 7.913 -1.054 0.035 0.00 0.00 -0.301 NA ATOM 38 C LIG 1 9.160 -0.389 -0.451 0.00 0.00 +0.097 C ATOM 39 C LIG 1 9.765 -0.710 0.880 0.00 0.00 +0.043 C ATOM 40 C LIG 1 10.740 0.212 1.519 0.00 0.00 +0.171 C ATOM 41 O LIG 1 11.708 -0.873 1.635 0.00 0.00 -0.378 OA ATOM 42 C LIG 1 10.774 -1.802 1.002 0.00 0.00 +0.171 C ATOM 43 C LIG 1 8.391 -0.900 1.444 0.00 0.00 +0.097 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 8 27 BRANCH 7 44 ATOM 44 N LIG 1 -4.971 1.517 -1.695 0.00 0.00 -0.299 N ATOM 45 H LIG 1 -4.946 2.511 -1.895 0.00 0.00 +0.150 HD ATOM 46 C LIG 1 -6.151 0.821 -1.805 0.00 0.00 +0.245 C ATOM 47 O LIG 1 -6.192 -0.400 -1.906 0.00 0.00 -0.270 OA BRANCH 46 48 ATOM 48 C LIG 1 -7.404 1.628 -1.827 0.00 0.00 +0.037 A ATOM 49 C LIG 1 -7.475 2.913 -1.271 0.00 0.00 +0.025 A ATOM 50 C LIG 1 -8.679 3.639 -1.301 0.00 0.00 +0.056 A ATOM 51 C LIG 1 -9.816 3.047 -1.873 0.00 0.00 +0.012 A ATOM 52 C LIG 1 -9.752 1.764 -2.418 0.00 0.00 +0.001 A ATOM 53 C LIG 1 -8.550 1.056 -2.392 0.00 0.00 +0.013 A BRANCH 50 54 ATOM 54 C LIG 1 -8.753 5.017 -0.688 0.00 0.00 +0.417 C ATOM 55 F LIG 1 -8.969 4.976 0.655 0.00 0.00 -0.166 F ATOM 56 F LIG 1 -9.753 5.783 -1.207 0.00 0.00 -0.166 F ATOM 57 F LIG 1 -7.607 5.732 -0.863 0.00 0.00 -0.166 F ENDBRANCH 50 54 ENDBRANCH 46 48 ENDBRANCH 7 44 BRANCH 1 59 ATOM 58 C LIG 1 -0.032 3.416 -0.902 0.00 0.00 +0.025 C ATOM 59 C LIG 1 -0.197 2.489 -2.099 0.00 0.00 +0.112 C ENDBRANCH 1 59 TORSDOF 13