REMARK Name = BDB008689 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.510 -1.074 0.792 0.00 0.00 +0.148 A ATOM 2 N LIG 1 -0.329 -0.688 0.172 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.717 -1.091 0.977 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.092 -1.586 2.109 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.736 -2.030 3.201 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.070 -1.924 3.069 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.768 -1.471 2.008 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 2.107 -1.051 0.913 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.262 -1.573 1.989 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -5.039 0.186 0.458 0.00 0.00 -0.047 A ATOM 11 C LIG 1 -3.742 -0.044 0.934 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -2.857 -0.889 0.245 0.00 0.00 +0.059 A ATOM 13 C LIG 1 -3.295 -1.554 -0.915 0.00 0.00 +0.131 A ATOM 14 C LIG 1 -4.589 -1.321 -1.393 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -5.453 -0.459 -0.711 0.00 0.00 +0.007 A BRANCH 10 17 ATOM 16 C LIG 1 -6.773 0.326 2.264 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -5.980 1.089 1.214 0.00 0.00 +0.032 C ENDBRANCH 10 17 BRANCH 13 18 ATOM 18 O LIG 1 -2.392 -2.383 -1.536 0.00 0.00 -0.494 OA ATOM 19 C LIG 1 -2.942 -3.417 -2.346 0.00 0.00 +0.277 C ENDBRANCH 13 18 ENDBRANCH 1 12 BRANCH 6 20 ATOM 20 C LIG 1 2.852 -2.394 4.266 0.00 0.00 +0.375 C ATOM 21 O LIG 1 4.066 -2.401 4.372 0.00 0.00 -0.242 OA BRANCH 20 22 ATOM 22 O LIG 1 2.017 -2.828 5.253 0.00 0.00 -0.475 OA ATOM 23 H LIG 1 1.077 -2.737 4.965 0.00 0.00 +0.296 HD ENDBRANCH 20 22 ENDBRANCH 6 20 BRANCH 8 24 ATOM 24 N LIG 1 2.799 -0.615 -0.217 0.00 0.00 -0.324 N ATOM 25 H LIG 1 2.474 -1.150 -1.018 0.00 0.00 +0.148 HD BRANCH 24 26 ATOM 26 C LIG 1 4.269 -0.600 -0.136 0.00 0.00 +0.072 C ATOM 27 C LIG 1 4.732 0.654 0.613 0.00 0.00 +0.028 C BRANCH 26 28 ATOM 28 C LIG 1 4.846 -0.559 -1.557 0.00 0.00 +0.009 C ATOM 29 C LIG 1 4.683 -1.850 -2.412 0.00 0.00 +0.005 C ATOM 30 C LIG 1 6.071 -1.544 -3.007 0.00 0.00 +0.001 C ATOM 31 C LIG 1 6.379 -0.776 -1.706 0.00 0.00 +0.005 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 8 24 BRANCH 2 32 ATOM 32 C LIG 1 -0.234 0.099 -1.049 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -0.411 1.575 -0.783 0.00 0.00 -0.028 A ATOM 34 C LIG 1 0.626 2.333 -0.221 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.454 3.695 0.039 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -0.762 4.329 -0.254 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -1.795 3.575 -0.829 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.621 2.213 -1.089 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -0.950 5.803 0.007 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -0.765 6.555 -1.114 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -0.092 6.302 0.940 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -2.202 6.105 0.456 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 11