REMARK Name = BDB044178 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.220 -1.810 -1.349 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.060 -2.526 -2.051 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 0.791 -1.537 -0.456 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.668 -0.710 0.449 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.062 -2.387 -0.616 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 3.213 -1.565 -0.277 0.00 0.00 -0.300 N ATOM 7 H LIG 1 3.115 -0.922 0.506 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 4.504 -1.966 -0.566 0.00 0.00 +0.262 C ATOM 9 O LIG 1 4.723 -2.942 -1.282 0.00 0.00 -0.271 OA BRANCH 8 10 ATOM 10 C LIG 1 5.626 -1.070 0.065 0.00 0.00 +0.210 C ATOM 11 C LIG 1 6.585 -2.052 0.764 0.00 0.00 +0.071 C BRANCH 10 12 ATOM 12 C LIG 1 6.213 -0.185 -1.039 0.00 0.00 +0.004 A ATOM 13 C LIG 1 5.413 0.811 -1.635 0.00 0.00 +0.008 A ATOM 14 C LIG 1 5.915 1.630 -2.649 0.00 0.00 +0.000 A ATOM 15 C LIG 1 7.225 1.471 -3.088 0.00 0.00 +0.000 A ATOM 16 C LIG 1 8.034 0.494 -2.511 0.00 0.00 +0.000 A ATOM 17 C LIG 1 7.532 -0.327 -1.496 0.00 0.00 +0.008 A ENDBRANCH 10 12 BRANCH 10 18 ATOM 18 O LIG 1 4.952 -0.246 1.063 0.00 0.00 -0.444 OA BRANCH 18 19 ATOM 19 C LIG 1 5.682 0.607 1.836 0.00 0.00 +0.314 C ATOM 20 O LIG 1 6.898 0.714 1.812 0.00 0.00 -0.250 OA BRANCH 19 21 ATOM 21 C LIG 1 4.752 1.438 2.726 0.00 0.00 +0.059 C ATOM 22 C LIG 1 3.884 2.339 1.837 0.00 0.00 +0.022 C ATOM 23 C LIG 1 5.588 2.315 3.670 0.00 0.00 +0.022 C ATOM 24 C LIG 1 3.865 0.507 3.563 0.00 0.00 +0.022 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 10 18 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 25 C LIG 1 1.944 -3.662 0.243 0.00 0.00 +0.086 C BRANCH 25 26 ATOM 26 C LIG 1 2.159 -3.442 1.709 0.00 0.00 +0.038 A ATOM 27 N LIG 1 1.337 -2.677 2.503 0.00 0.00 -0.348 N ATOM 28 H LIG 1 0.531 -2.140 2.205 0.00 0.00 +0.166 HD ATOM 29 C LIG 1 1.847 -2.698 3.769 0.00 0.00 +0.196 A ATOM 30 N LIG 1 2.942 -3.417 3.835 0.00 0.00 -0.244 NA ATOM 31 C LIG 1 3.141 -3.894 2.567 0.00 0.00 +0.133 A ENDBRANCH 25 26 ENDBRANCH 5 25 ENDBRANCH 3 5 BRANCH 1 32 ATOM 32 C LIG 1 -1.566 -1.211 -1.311 0.00 0.00 +0.102 C BRANCH 32 33 ATOM 33 C LIG 1 -1.532 0.350 -1.407 0.00 0.00 +0.135 C BRANCH 33 34 ATOM 34 O LIG 1 -1.228 0.970 -0.157 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 -0.435 0.516 0.202 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 -2.880 0.923 -1.865 0.00 0.00 +0.046 C BRANCH 36 37 ATOM 37 C LIG 1 -2.797 2.405 -2.306 0.00 0.00 +0.080 C BRANCH 37 40 ATOM 38 N LIG 1 -4.682 3.223 -1.004 0.00 0.00 -0.315 N ATOM 39 H LIG 1 -3.997 3.253 -0.257 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -4.215 2.986 -2.284 0.00 0.00 +0.216 C ATOM 41 O LIG 1 -4.895 3.180 -3.284 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 -5.963 3.861 -0.784 0.00 0.00 +0.104 C BRANCH 42 43 ATOM 43 C LIG 1 -6.388 3.752 0.676 0.00 0.00 +0.018 C BRANCH 43 45 ATOM 44 C LIG 1 -8.172 4.292 2.369 0.00 0.00 +0.004 C ATOM 45 C LIG 1 -7.754 4.393 0.911 0.00 0.00 -0.002 C ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 37 40 BRANCH 37 46 ATOM 46 C LIG 1 -2.035 2.626 -3.644 0.00 0.00 -0.005 C ATOM 47 C LIG 1 -2.542 1.796 -4.825 0.00 0.00 +0.008 C ATOM 48 C LIG 1 -1.965 4.110 -4.030 0.00 0.00 +0.008 C ENDBRANCH 37 46 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 BRANCH 32 49 ATOM 49 C LIG 1 -2.376 -1.747 -0.111 0.00 0.00 +0.028 C BRANCH 49 50 ATOM 50 C LIG 1 -2.703 -3.259 -0.258 0.00 0.00 -0.009 C ATOM 51 C LIG 1 -2.216 -4.090 0.947 0.00 0.00 +0.003 C ATOM 52 C LIG 1 -3.332 -4.563 1.880 0.00 0.00 +0.000 C ATOM 53 C LIG 1 -4.421 -3.513 2.033 0.00 0.00 +0.000 C ATOM 54 C LIG 1 -5.079 -3.166 0.697 0.00 0.00 +0.000 C ATOM 55 C LIG 1 -4.204 -3.483 -0.516 0.00 0.00 +0.003 C ENDBRANCH 49 50 ENDBRANCH 32 49 ENDBRANCH 1 32 TORSDOF 21