REMARK Name = BDB020280 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.193 0.414 -0.191 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -1.220 1.392 0.233 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.585 1.302 0.004 0.00 0.00 +0.233 C ATOM 4 O LIG 1 -3.335 2.241 0.306 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.742 2.617 0.891 0.00 0.00 +0.127 C ATOM 6 C LIG 1 0.715 2.567 1.361 0.00 0.00 +0.130 C ATOM 7 N LIG 1 1.616 2.106 0.305 0.00 0.00 -0.263 N ATOM 8 C LIG 1 2.896 2.603 0.119 0.00 0.00 +0.408 C ATOM 9 O LIG 1 3.606 2.265 -0.823 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 1.106 1.111 -0.636 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 0.794 -1.736 0.522 0.00 0.00 -0.310 N ATOM 12 H LIG 1 1.240 -1.782 -0.384 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 0.097 -0.616 0.925 0.00 0.00 +0.235 C ATOM 14 O LIG 1 -0.282 -0.471 2.085 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 1.115 -2.771 1.480 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 3.714 -5.417 0.563 0.00 0.00 +0.125 A ATOM 17 C LIG 1 3.018 -6.170 -0.403 0.00 0.00 +0.008 A ATOM 18 C LIG 1 1.708 -5.797 -0.749 0.00 0.00 +0.009 A ATOM 19 C LIG 1 1.091 -4.705 -0.140 0.00 0.00 +0.006 A ATOM 20 C LIG 1 1.778 -3.949 0.818 0.00 0.00 -0.027 A ATOM 21 C LIG 1 3.091 -4.312 1.159 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 5.734 -5.089 1.801 0.00 0.00 +0.277 C ATOM 23 O LIG 1 4.978 -5.851 0.870 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 3.649 -7.356 -1.095 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 4.342 -6.958 -2.319 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 3.679 -6.511 -2.946 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 4.678 -7.792 -2.792 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 28 ATOM 28 C LIG 1 -3.188 0.020 -0.638 0.00 0.00 +0.141 C BRANCH 28 29 ATOM 29 N LIG 1 -4.524 0.335 -1.217 0.00 0.00 -0.303 NA ATOM 30 H LIG 1 -4.947 1.010 -0.571 0.00 0.00 +0.123 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.435 0.991 -2.534 0.00 0.00 +0.054 C ATOM 32 C LIG 1 -5.715 1.829 -2.739 0.00 0.00 +0.019 C ATOM 33 C LIG 1 -5.965 2.109 -4.215 0.00 0.00 +0.002 C ATOM 34 C LIG 1 -6.211 0.815 -4.992 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -5.531 -0.407 -4.370 0.00 0.00 +0.002 C ATOM 36 C LIG 1 -4.229 -0.033 -3.671 0.00 0.00 +0.019 C ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 37 ATOM 37 C LIG 1 -3.305 -1.148 0.362 0.00 0.00 +0.031 C BRANCH 37 38 ATOM 38 C LIG 1 -3.769 -0.842 1.805 0.00 0.00 -0.009 C ATOM 39 C LIG 1 -3.506 -2.083 2.692 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -4.308 -2.105 3.996 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -4.747 -0.713 4.422 0.00 0.00 +0.000 C ATOM 42 C LIG 1 -5.637 -0.071 3.360 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -5.239 -0.425 1.921 0.00 0.00 +0.003 C ENDBRANCH 37 38 ENDBRANCH 28 37 ENDBRANCH 3 28 BRANCH 8 44 ATOM 44 O LIG 1 3.263 3.508 1.107 0.00 0.00 -0.410 OA BRANCH 44 45 ATOM 45 C LIG 1 4.495 4.126 0.859 0.00 0.00 +0.152 A ATOM 46 C LIG 1 4.564 5.311 0.113 0.00 0.00 +0.091 A ATOM 47 CL LIG 1 3.092 5.989 -0.515 0.00 0.00 -0.079 Cl ATOM 48 C LIG 1 5.816 5.944 -0.101 0.00 0.00 +0.004 A ATOM 49 C LIG 1 6.973 5.355 0.474 0.00 0.00 -0.016 A ATOM 50 C LIG 1 8.231 5.951 0.285 0.00 0.00 +0.008 A ATOM 51 C LIG 1 8.368 7.119 -0.462 0.00 0.00 +0.001 A ATOM 52 C LIG 1 7.247 7.711 -1.031 0.00 0.00 +0.001 A ATOM 53 C LIG 1 6.864 4.178 1.234 0.00 0.00 +0.012 A ATOM 54 C LIG 1 5.989 7.132 -0.853 0.00 0.00 +0.010 A ATOM 55 C LIG 1 5.630 3.565 1.434 0.00 0.00 +0.048 A ENDBRANCH 44 45 ENDBRANCH 8 44 TORSDOF 13