REMARK Name = BDB042331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.038 0.483 -1.347 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -0.063 -0.103 -0.723 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -1.225 0.639 -0.471 0.00 0.00 +0.124 A ATOM 4 C LIG 1 -1.273 1.985 -0.829 0.00 0.00 +0.046 A ATOM 5 C LIG 1 -0.178 2.575 -1.463 0.00 0.00 +0.007 A ATOM 6 C LIG 1 0.969 1.825 -1.722 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 -2.226 -0.075 0.126 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.505 0.538 0.326 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 -4.351 0.580 -0.957 0.00 0.00 +0.170 C ATOM 10 O LIG 1 -4.630 -0.771 -1.383 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 -5.748 -0.869 -2.276 0.00 0.00 +0.175 C ATOM 12 C LIG 1 -6.149 0.465 -2.928 0.00 0.00 +0.112 C ATOM 13 N LIG 1 -6.459 1.530 -1.950 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 -5.671 1.336 -0.706 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 -7.911 1.604 -1.673 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 -8.358 2.729 -0.688 0.00 0.00 +0.085 C ATOM 17 N LIG 1 -9.826 2.747 -0.431 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 -10.152 3.837 0.511 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -9.687 5.215 -0.024 0.00 0.00 +0.065 C ATOM 20 C LIG 1 -9.996 6.310 0.996 0.00 0.00 +0.025 C ATOM 21 N LIG 1 -8.248 5.239 -0.332 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -8.014 6.117 -0.791 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -7.906 4.121 -1.231 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 -10.442 1.464 -0.027 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 -9.812 0.726 1.161 0.00 0.00 +0.234 C ATOM 26 N LIG 1 -10.198 -0.585 1.397 0.00 0.00 -0.268 N ATOM 27 C LIG 1 -11.241 -1.380 0.887 0.00 0.00 +0.062 A ATOM 28 C LIG 1 -11.194 -2.657 1.450 0.00 0.00 +0.070 A ATOM 29 N LIG 1 -12.057 -3.664 1.189 0.00 0.00 -0.254 NA ATOM 30 C LIG 1 -13.045 -3.363 0.318 0.00 0.00 +0.157 A ATOM 31 C LIG 1 -13.192 -2.109 -0.270 0.00 0.00 +0.148 A ATOM 32 C LIG 1 -10.016 -2.809 2.390 0.00 0.00 +0.025 C ATOM 33 C LIG 1 -10.455 -3.304 3.769 0.00 0.00 +0.019 C ATOM 34 C LIG 1 -8.972 -3.754 1.786 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -12.262 -1.101 -0.001 0.00 0.00 +0.073 A ATOM 36 C LIG 1 -9.504 -1.354 2.448 0.00 0.00 +0.126 C ATOM 37 O LIG 1 -8.962 1.248 1.891 0.00 0.00 -0.274 OA BRANCH 31 38 ATOM 38 O LIG 1 -14.201 -1.853 -1.161 0.00 0.00 -0.454 OA BRANCH 38 39 ATOM 39 C LIG 1 -15.483 -1.721 -0.665 0.00 0.00 +0.129 A ATOM 40 C LIG 1 -15.807 -1.468 0.674 0.00 0.00 +0.049 A ATOM 41 C LIG 1 -17.144 -1.322 1.053 0.00 0.00 +0.042 A ATOM 42 C LIG 1 -18.147 -1.420 0.094 0.00 0.00 +0.124 A ATOM 43 F LIG 1 -19.427 -1.275 0.461 0.00 0.00 -0.205 F ATOM 44 C LIG 1 -17.839 -1.658 -1.240 0.00 0.00 +0.042 A ATOM 45 C LIG 1 -16.504 -1.806 -1.620 0.00 0.00 +0.049 A ENDBRANCH 38 39 ENDBRANCH 31 38 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 46 ATOM 46 O LIG 1 2.221 -0.133 -1.648 0.00 0.00 -0.489 OA BRANCH 46 47 ATOM 47 C LIG 1 2.430 -1.466 -1.172 0.00 0.00 +0.261 C BRANCH 47 50 ATOM 48 N LIG 1 5.353 -1.957 0.146 0.00 0.00 -0.296 NA ATOM 49 C LIG 1 4.358 -0.907 0.403 0.00 0.00 +0.119 C ATOM 50 C LIG 1 2.914 -1.477 0.287 0.00 0.00 +0.170 C ATOM 51 O LIG 1 2.782 -2.827 0.788 0.00 0.00 -0.371 OA ATOM 52 C LIG 1 3.790 -3.145 1.746 0.00 0.00 +0.175 C ATOM 53 C LIG 1 5.196 -3.060 1.118 0.00 0.00 +0.112 C BRANCH 48 54 ATOM 54 C LIG 1 6.728 -1.437 0.079 0.00 0.00 +0.104 C BRANCH 54 60 ATOM 55 C LIG 1 9.578 -5.351 -2.044 0.00 0.00 +0.025 C ATOM 56 C LIG 1 9.652 -3.826 -2.161 0.00 0.00 +0.065 C ATOM 57 N LIG 1 8.444 -3.299 -2.807 0.00 0.00 -0.311 NA ATOM 58 H LIG 1 8.126 -3.898 -3.567 0.00 0.00 +0.122 HD ATOM 59 C LIG 1 7.345 -2.991 -1.889 0.00 0.00 +0.101 C ATOM 60 C LIG 1 7.758 -2.466 -0.476 0.00 0.00 +0.085 C ATOM 61 N LIG 1 9.179 -2.026 -0.361 0.00 0.00 -0.287 NA ATOM 62 C LIG 1 10.007 -3.186 -0.782 0.00 0.00 +0.103 C BRANCH 61 63 ATOM 63 C LIG 1 9.483 -0.828 -1.179 0.00 0.00 +0.181 C BRANCH 63 64 ATOM 64 C LIG 1 10.937 -0.364 -0.977 0.00 0.00 +0.234 C ATOM 65 N LIG 1 11.231 0.263 0.225 0.00 0.00 -0.268 N ATOM 66 C LIG 1 12.503 0.711 0.624 0.00 0.00 +0.062 A ATOM 67 C LIG 1 12.455 1.286 1.890 0.00 0.00 +0.070 A ATOM 68 N LIG 1 13.513 1.810 2.546 0.00 0.00 -0.254 NA ATOM 69 C LIG 1 14.691 1.736 1.878 0.00 0.00 +0.157 A ATOM 70 C LIG 1 14.833 1.188 0.599 0.00 0.00 +0.148 A ATOM 71 C LIG 1 11.045 1.290 2.439 0.00 0.00 +0.025 C ATOM 72 C LIG 1 10.513 2.724 2.525 0.00 0.00 +0.019 C ATOM 73 C LIG 1 10.969 0.603 3.805 0.00 0.00 +0.019 C ATOM 74 C LIG 1 13.715 0.650 -0.038 0.00 0.00 +0.073 A ATOM 75 C LIG 1 10.298 0.478 1.350 0.00 0.00 +0.126 C ATOM 76 O LIG 1 11.767 -0.560 -1.869 0.00 0.00 -0.274 OA BRANCH 70 77 ATOM 77 O LIG 1 16.048 1.090 -0.036 0.00 0.00 -0.454 OA BRANCH 77 78 ATOM 78 C LIG 1 16.794 2.242 -0.148 0.00 0.00 +0.129 A ATOM 79 C LIG 1 16.244 3.463 -0.552 0.00 0.00 +0.049 A ATOM 80 C LIG 1 17.067 4.583 -0.679 0.00 0.00 +0.042 A ATOM 81 C LIG 1 18.427 4.468 -0.421 0.00 0.00 +0.124 A ATOM 82 F LIG 1 19.215 5.544 -0.551 0.00 0.00 -0.205 F ATOM 83 C LIG 1 18.985 3.253 -0.041 0.00 0.00 +0.042 A ATOM 84 C LIG 1 18.166 2.131 0.089 0.00 0.00 +0.049 A ENDBRANCH 77 78 ENDBRANCH 70 77 ENDBRANCH 63 64 ENDBRANCH 61 63 ENDBRANCH 54 60 ENDBRANCH 48 54 ENDBRANCH 47 50 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18