REMARK Name = BDB013781 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.099 -0.553 -1.347 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -0.603 -1.860 -1.372 0.00 0.00 +0.013 A ATOM 3 C LIG 1 0.753 -2.091 -1.616 0.00 0.00 +0.006 A ATOM 4 C LIG 1 1.640 -1.024 -1.813 0.00 0.00 -0.030 A ATOM 5 C LIG 1 1.144 0.286 -1.751 0.00 0.00 +0.006 A ATOM 6 C LIG 1 -0.216 0.521 -1.520 0.00 0.00 +0.013 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.440 -1.227 -1.470 0.00 0.00 -0.307 N ATOM 8 H LIG 1 -3.115 -1.983 -2.059 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -2.535 -0.263 -1.078 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -2.851 0.784 -0.531 0.00 0.00 -0.270 OA BRANCH 7 15 ATOM 11 C LIG 1 -7.195 0.128 1.354 0.00 0.00 +0.237 C ATOM 12 N LIG 1 -6.567 -0.208 0.173 0.00 0.00 -0.287 N ATOM 13 C LIG 1 -6.924 0.091 -1.221 0.00 0.00 +0.164 C ATOM 14 C LIG 1 -5.574 0.039 -1.945 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.872 -1.131 -1.243 0.00 0.00 +0.093 C ATOM 16 C LIG 1 -5.326 -0.987 0.222 0.00 0.00 +0.131 C ATOM 17 O LIG 1 -7.106 -0.662 2.301 0.00 0.00 -0.274 OA BRANCH 13 18 ATOM 18 C LIG 1 -7.856 -0.989 -1.844 0.00 0.00 +0.234 C ATOM 19 N LIG 1 -8.172 -2.043 -1.018 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -7.911 -1.986 -0.036 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -8.235 -0.926 -3.013 0.00 0.00 -0.274 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.935 -3.205 -1.457 0.00 0.00 +0.103 C ATOM 23 C LIG 1 -8.685 -4.348 -0.489 0.00 0.00 -0.024 A ATOM 24 C LIG 1 -9.670 -4.778 0.425 0.00 0.00 -0.042 A ATOM 25 C LIG 1 -9.367 -5.801 1.336 0.00 0.00 +0.004 A ATOM 26 C LIG 1 -8.099 -6.377 1.366 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -7.123 -5.951 0.468 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -11.069 -4.214 0.408 0.00 0.00 +0.035 C ATOM 29 C LIG 1 -11.146 -2.853 -0.276 0.00 0.00 +0.007 C ATOM 30 C LIG 1 -7.412 -4.947 -0.456 0.00 0.00 +0.006 A ATOM 31 C LIG 1 -10.430 -2.894 -1.621 0.00 0.00 +0.027 C ENDBRANCH 19 22 ENDBRANCH 13 18 BRANCH 11 32 ATOM 32 C LIG 1 -8.043 1.434 1.506 0.00 0.00 +0.164 C BRANCH 32 34 ATOM 33 C LIG 1 -6.625 3.441 1.029 0.00 0.00 +0.230 C ATOM 34 N LIG 1 -7.572 2.512 0.647 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -7.913 2.638 -0.303 0.00 0.00 +0.150 HD ATOM 36 O LIG 1 -6.159 3.514 2.160 0.00 0.00 -0.274 OA BRANCH 33 37 ATOM 37 C LIG 1 -6.151 4.321 -0.151 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -5.643 5.674 0.328 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 39 C LIG 1 -8.288 5.296 -0.927 0.00 0.00 +0.101 C ATOM 40 N LIG 1 -7.182 4.385 -1.228 0.00 0.00 -0.309 NA ATOM 41 H LIG 1 -6.718 4.724 -2.076 0.00 0.00 +0.122 HD ENDBRANCH 37 40 ENDBRANCH 33 37 ENDBRANCH 32 34 BRANCH 32 42 ATOM 42 C LIG 1 -9.596 1.274 1.466 0.00 0.00 -0.011 C ATOM 43 C LIG 1 -10.128 0.949 0.064 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -10.268 2.590 1.924 0.00 0.00 +0.013 C ATOM 45 C LIG 1 -10.056 0.172 2.443 0.00 0.00 +0.013 C ENDBRANCH 32 42 ENDBRANCH 11 32 ENDBRANCH 7 15 ENDBRANCH 1 9 BRANCH 4 46 ATOM 46 C LIG 1 3.100 -1.288 -2.106 0.00 0.00 +0.143 C BRANCH 46 47 ATOM 47 N LIG 1 3.993 -1.069 -0.957 0.00 0.00 -0.289 N ATOM 48 C LIG 1 4.988 -0.099 -1.160 0.00 0.00 +0.237 C ATOM 49 O LIG 1 5.053 0.517 -2.234 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 5.962 0.265 -0.012 0.00 0.00 +0.167 C ATOM 51 N LIG 1 7.287 0.735 -0.478 0.00 0.00 -0.284 N ATOM 52 C LIG 1 8.403 -0.058 -0.224 0.00 0.00 +0.237 C ATOM 53 O LIG 1 8.320 -1.093 0.461 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 7.304 2.042 -1.138 0.00 0.00 +0.144 C ATOM 55 C LIG 1 6.393 3.067 -0.498 0.00 0.00 -0.027 A ATOM 56 C LIG 1 5.441 2.709 0.469 0.00 0.00 -0.040 A ATOM 57 C LIG 1 4.635 3.703 1.050 0.00 0.00 +0.004 A ATOM 58 C LIG 1 4.776 5.038 0.671 0.00 0.00 +0.000 A ATOM 59 C LIG 1 5.703 5.393 -0.306 0.00 0.00 +0.000 A ATOM 60 C LIG 1 6.496 4.411 -0.896 0.00 0.00 +0.005 A ATOM 61 C LIG 1 5.320 1.282 0.937 0.00 0.00 +0.067 C BRANCH 52 62 ATOM 62 C LIG 1 9.798 0.327 -0.798 0.00 0.00 +0.164 C BRANCH 62 63 ATOM 63 N LIG 1 10.754 0.064 0.290 0.00 0.00 -0.302 N ATOM 64 H LIG 1 10.697 -0.872 0.686 0.00 0.00 +0.150 HD ATOM 65 C LIG 1 11.087 1.080 1.167 0.00 0.00 +0.230 C ATOM 66 O LIG 1 10.818 2.261 0.953 0.00 0.00 -0.274 OA BRANCH 65 67 ATOM 67 C LIG 1 11.815 0.604 2.448 0.00 0.00 +0.137 C ATOM 68 C LIG 1 10.788 0.062 3.435 0.00 0.00 +0.034 C BRANCH 67 69 ATOM 69 N LIG 1 12.545 1.721 3.092 0.00 0.00 -0.309 NA ATOM 70 H LIG 1 11.924 2.540 3.068 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 13.762 2.051 2.361 0.00 0.00 +0.101 C ENDBRANCH 67 69 ENDBRANCH 65 67 ENDBRANCH 62 63 BRANCH 62 72 ATOM 72 C LIG 1 10.176 -0.452 -2.094 0.00 0.00 -0.011 C ATOM 73 C LIG 1 9.135 -0.184 -3.194 0.00 0.00 +0.013 C ATOM 74 C LIG 1 10.279 -1.973 -1.879 0.00 0.00 +0.013 C ATOM 75 C LIG 1 11.546 0.052 -2.611 0.00 0.00 +0.013 C ENDBRANCH 62 72 ENDBRANCH 52 62 ENDBRANCH 48 50 BRANCH 47 76 ATOM 76 C LIG 1 4.086 -2.222 -0.011 0.00 0.00 +0.107 C ATOM 77 C LIG 1 5.131 -3.225 -0.529 0.00 0.00 +0.033 C BRANCH 76 78 ATOM 78 C LIG 1 4.180 -1.912 1.488 0.00 0.00 +0.014 A ATOM 79 C LIG 1 3.120 -1.285 2.174 0.00 0.00 +0.125 A ATOM 80 C LIG 1 3.219 -1.037 3.556 0.00 0.00 +0.046 A ATOM 81 C LIG 1 4.349 -1.428 4.276 0.00 0.00 +0.004 A ATOM 82 C LIG 1 5.393 -2.059 3.621 0.00 0.00 +0.001 A ATOM 83 C LIG 1 5.309 -2.296 2.249 0.00 0.00 +0.009 A BRANCH 79 84 ATOM 84 O LIG 1 2.021 -0.959 1.424 0.00 0.00 -0.495 OA ATOM 85 C LIG 1 1.035 -0.138 2.048 0.00 0.00 +0.277 C ENDBRANCH 79 84 ENDBRANCH 76 78 ENDBRANCH 47 76 ENDBRANCH 46 47 ENDBRANCH 4 46 TORSDOF 20