REMARK Name = BDB042923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.933 1.462 0.158 0.00 0.00 -0.310 N ATOM 2 C LIG 1 1.677 0.967 -0.442 0.00 0.00 +0.116 C ATOM 3 C LIG 1 0.719 0.798 0.747 0.00 0.00 +0.013 C ATOM 4 C LIG 1 -0.554 1.685 0.695 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -1.242 0.564 -0.003 0.00 0.00 -0.298 NA ATOM 6 C LIG 1 -0.294 -0.367 0.679 0.00 0.00 +0.094 C ATOM 7 C LIG 1 1.577 0.934 1.994 0.00 0.00 +0.030 C ATOM 8 C LIG 1 2.674 1.890 1.534 0.00 0.00 +0.107 C ENDROOT BRANCH 1 10 ATOM 9 C LIG 1 5.034 2.678 -0.243 0.00 0.00 +0.280 A ATOM 10 C LIG 1 3.733 2.310 -0.618 0.00 0.00 +0.187 A ATOM 11 N LIG 1 3.236 2.773 -1.785 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.031 3.597 -2.489 0.00 0.00 +0.247 A ATOM 13 N LIG 1 5.258 4.017 -2.126 0.00 0.00 -0.134 NA ATOM 14 N LIG 1 5.775 3.547 -0.976 0.00 0.00 -0.106 NA BRANCH 9 15 ATOM 15 O LIG 1 5.582 2.151 0.918 0.00 0.00 -0.434 OA BRANCH 15 17 ATOM 16 C LIG 1 7.579 0.924 0.290 0.00 0.00 +0.082 A ATOM 17 C LIG 1 6.949 2.009 0.917 0.00 0.00 +0.143 A ATOM 18 C LIG 1 7.706 2.944 1.629 0.00 0.00 +0.050 A ATOM 19 C LIG 1 9.097 2.827 1.656 0.00 0.00 +0.042 A ATOM 20 C LIG 1 9.715 1.783 0.973 0.00 0.00 +0.124 A ATOM 21 F LIG 1 11.051 1.688 0.991 0.00 0.00 -0.205 F ATOM 22 C LIG 1 8.973 0.835 0.279 0.00 0.00 +0.055 A BRANCH 16 24 ATOM 23 N LIG 1 6.118 -1.092 0.147 0.00 0.00 -0.295 N ATOM 24 C LIG 1 6.808 -0.054 -0.486 0.00 0.00 +0.250 C ATOM 25 O LIG 1 6.807 0.114 -1.705 0.00 0.00 -0.270 OA BRANCH 23 26 ATOM 26 C LIG 1 6.311 -1.605 1.523 0.00 0.00 +0.070 C ATOM 27 C LIG 1 7.747 -2.033 1.820 0.00 0.00 +0.028 C ATOM 28 C LIG 1 5.755 -0.691 2.611 0.00 0.00 +0.028 C ENDBRANCH 23 26 BRANCH 23 30 ATOM 29 C LIG 1 5.915 -3.078 -1.324 0.00 0.00 +0.024 C ATOM 30 C LIG 1 5.221 -1.871 -0.712 0.00 0.00 +0.105 C ENDBRANCH 23 30 ENDBRANCH 16 24 ENDBRANCH 15 17 ENDBRANCH 9 15 ENDBRANCH 1 10 BRANCH 5 31 ATOM 31 C LIG 1 -2.642 0.365 0.457 0.00 0.00 +0.059 C BRANCH 31 32 ATOM 32 C LIG 1 -3.601 1.470 -0.105 0.00 0.00 -0.000 C ATOM 33 C LIG 1 -3.527 1.647 -1.626 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -3.439 2.838 0.572 0.00 0.00 +0.009 C ENDBRANCH 31 32 BRANCH 31 35 ATOM 35 C LIG 1 -3.106 -1.065 0.028 0.00 0.00 +0.020 C BRANCH 35 36 ATOM 36 C LIG 1 -4.326 -1.643 0.773 0.00 0.00 +0.017 C BRANCH 36 37 ATOM 37 C LIG 1 -5.725 -1.279 0.251 0.00 0.00 +0.084 C BRANCH 37 38 ATOM 38 N LIG 1 -5.877 -1.396 -1.199 0.00 0.00 -0.303 NA ATOM 39 C LIG 1 -5.766 -2.768 -1.684 0.00 0.00 +0.105 C BRANCH 38 40 ATOM 40 C LIG 1 -7.056 -0.687 -1.735 0.00 0.00 +0.118 C BRANCH 40 41 ATOM 41 C LIG 1 -8.475 -0.840 -1.110 0.00 0.00 +0.157 C BRANCH 41 42 ATOM 42 O LIG 1 -8.558 -0.348 0.240 0.00 0.00 -0.376 OA ATOM 43 C LIG 1 -8.625 1.070 0.321 0.00 0.00 +0.194 C ENDBRANCH 41 42 BRANCH 41 44 ATOM 44 C LIG 1 -9.018 -2.273 -1.118 0.00 0.00 +0.192 C BRANCH 44 45 ATOM 45 O LIG 1 -9.011 -2.810 -2.441 0.00 0.00 -0.380 OA ATOM 46 C LIG 1 -9.497 -4.146 -2.465 0.00 0.00 +0.194 C ENDBRANCH 44 45 ENDBRANCH 41 44 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 31 35 ENDBRANCH 5 31 TORSDOF 17