REMARK Name = BDB044862 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.562 -0.626 1.138 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.758 0.286 0.379 0.00 0.00 +0.217 C ATOM 3 N LIG 1 1.391 0.321 0.386 0.00 0.00 -0.303 N ATOM 4 H LIG 1 0.896 0.795 -0.362 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 3.418 -0.304 1.232 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 3.436 0.966 -0.809 0.00 0.00 +0.088 C BRANCH 6 7 ATOM 7 C LIG 1 3.039 2.439 -1.001 0.00 0.00 +0.049 C BRANCH 7 8 ATOM 8 C LIG 1 3.494 3.360 0.114 0.00 0.00 -0.039 A ATOM 9 C LIG 1 4.844 3.794 0.253 0.00 0.00 -0.015 A ATOM 10 C LIG 1 5.175 4.655 1.331 0.00 0.00 -0.018 A ATOM 11 C LIG 1 6.499 5.092 1.506 0.00 0.00 +0.008 A ATOM 12 C LIG 1 7.506 4.701 0.626 0.00 0.00 +0.001 A ATOM 13 C LIG 1 7.201 3.873 -0.444 0.00 0.00 +0.001 A ATOM 14 C LIG 1 4.177 5.082 2.220 0.00 0.00 +0.008 A ATOM 15 C LIG 1 2.859 4.667 2.063 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.889 3.428 -0.628 0.00 0.00 +0.009 A ATOM 17 C LIG 1 2.522 3.805 1.026 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 3.145 0.181 -2.099 0.00 0.00 +0.109 C BRANCH 18 23 ATOM 19 C LIG 1 7.146 -2.946 -0.998 0.00 0.00 +0.054 C ATOM 20 C LIG 1 6.166 -3.782 -1.829 0.00 0.00 +0.037 C ATOM 21 C LIG 1 4.739 -3.271 -1.661 0.00 0.00 +0.109 C ATOM 22 N LIG 1 4.605 -1.840 -1.928 0.00 0.00 -0.301 N ATOM 23 C LIG 1 3.325 -1.315 -1.927 0.00 0.00 +0.216 C ATOM 24 O LIG 1 2.327 -2.022 -1.758 0.00 0.00 -0.276 OA ATOM 25 C LIG 1 5.845 -1.104 -2.182 0.00 0.00 +0.109 C ATOM 26 C LIG 1 6.893 -1.434 -1.125 0.00 0.00 +0.037 C BRANCH 19 27 ATOM 27 N LIG 1 8.519 -3.276 -1.391 0.00 0.00 -0.327 NA ATOM 28 H LIG 1 8.685 -4.273 -1.256 0.00 0.00 +0.118 HD ATOM 29 H LIG 1 9.176 -2.797 -0.775 0.00 0.00 +0.118 HD ENDBRANCH 19 27 ENDBRANCH 18 23 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 30 ATOM 30 C LIG 1 -0.911 -0.306 0.807 0.00 0.00 +0.234 C ATOM 31 N LIG 1 -1.838 -1.250 1.199 0.00 0.00 -0.308 N ATOM 32 H LIG 1 -1.554 -1.972 1.850 0.00 0.00 +0.149 HD ATOM 33 O LIG 1 -1.245 0.709 0.190 0.00 0.00 -0.274 OA BRANCH 31 34 ATOM 34 C LIG 1 -3.280 -1.062 0.971 0.00 0.00 +0.104 C BRANCH 34 35 ATOM 35 C LIG 1 -3.958 -2.449 0.887 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -4.948 -2.603 -0.293 0.00 0.00 -0.009 C ATOM 37 C LIG 1 -4.255 -2.617 -1.668 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.476 -3.903 -1.938 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -4.345 -5.142 -1.747 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -5.025 -5.158 -0.382 0.00 0.00 +0.000 C ATOM 41 C LIG 1 -5.806 -3.870 -0.131 0.00 0.00 +0.003 C ENDBRANCH 35 36 ENDBRANCH 34 35 BRANCH 34 42 ATOM 42 C LIG 1 -3.890 -0.159 2.083 0.00 0.00 +0.163 C BRANCH 42 43 ATOM 43 O LIG 1 -3.181 1.088 2.220 0.00 0.00 -0.387 OA ATOM 44 H LIG 1 -2.713 1.269 1.377 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -5.388 0.178 1.906 0.00 0.00 +0.145 C BRANCH 45 46 ATOM 46 O LIG 1 -5.817 0.889 3.076 0.00 0.00 -0.389 OA ATOM 47 H LIG 1 -5.127 1.568 3.234 0.00 0.00 +0.210 HD ENDBRANCH 45 46 BRANCH 45 48 ATOM 48 C LIG 1 -5.691 1.051 0.680 0.00 0.00 +0.040 C BRANCH 48 49 ATOM 49 C LIG 1 -7.195 1.308 0.531 0.00 0.00 +0.058 C BRANCH 49 50 ATOM 50 C LIG 1 -7.503 2.014 -0.766 0.00 0.00 +0.041 A ATOM 51 N LIG 1 -7.093 3.300 -0.878 0.00 0.00 -0.260 NA ATOM 52 C LIG 1 -7.363 3.942 -2.035 0.00 0.00 +0.111 A ATOM 53 C LIG 1 -8.026 3.361 -3.102 0.00 0.00 +0.020 A ATOM 54 C LIG 1 -8.438 2.040 -2.974 0.00 0.00 +0.003 A ATOM 55 C LIG 1 -8.175 1.353 -1.792 0.00 0.00 +0.023 A ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 42 45 ENDBRANCH 34 42 ENDBRANCH 31 34 ENDBRANCH 1 30 BRANCH 1 56 ATOM 56 C LIG 1 0.821 -0.720 2.650 0.00 0.00 +0.086 C BRANCH 56 57 ATOM 57 C LIG 1 0.942 0.583 3.358 0.00 0.00 +0.038 A ATOM 58 N LIG 1 2.161 1.170 3.595 0.00 0.00 -0.348 N ATOM 59 H LIG 1 3.058 0.831 3.265 0.00 0.00 +0.166 HD ATOM 60 C LIG 1 1.939 2.291 4.340 0.00 0.00 +0.196 A ATOM 61 N LIG 1 0.657 2.488 4.546 0.00 0.00 -0.244 NA ATOM 62 C LIG 1 0.025 1.434 3.934 0.00 0.00 +0.133 A ENDBRANCH 56 57 ENDBRANCH 1 56 TORSDOF 20