REMARK Name = BDB044433 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.389 2.213 -0.632 0.00 0.00 -0.309 N ATOM 2 H LIG 1 0.768 2.932 -0.026 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 1.316 1.274 -1.036 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.035 0.130 -1.394 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.761 1.797 -1.121 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 3.671 0.704 -0.795 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.350 -0.229 -1.033 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 5.022 0.928 -0.617 0.00 0.00 +0.234 C ATOM 9 O LIG 1 5.488 2.063 -0.573 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 5.855 -0.367 -0.485 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 7.266 -0.138 -0.786 0.00 0.00 -0.269 N ATOM 12 H LIG 1 7.603 -0.382 -1.708 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 8.177 0.559 -0.052 0.00 0.00 +0.401 C ATOM 14 O LIG 1 9.314 0.734 -0.470 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 7.688 0.989 1.130 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 8.495 1.790 2.028 0.00 0.00 +0.107 C ATOM 17 C LIG 1 8.914 3.111 1.373 0.00 0.00 +0.055 C ATOM 18 C LIG 1 9.699 0.996 2.544 0.00 0.00 +0.055 C ATOM 19 C LIG 1 7.564 2.101 3.209 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 5.562 -1.095 0.842 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 5.918 -2.564 0.788 0.00 0.00 -0.045 A ATOM 22 C LIG 1 7.241 -2.985 0.981 0.00 0.00 +0.004 A ATOM 23 C LIG 1 7.569 -4.339 0.904 0.00 0.00 +0.000 A ATOM 24 C LIG 1 6.581 -5.285 0.641 0.00 0.00 +0.000 A ATOM 25 C LIG 1 5.262 -4.877 0.453 0.00 0.00 +0.000 A ATOM 26 C LIG 1 4.931 -3.523 0.525 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 2.997 2.397 -2.525 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 3.237 1.387 -3.607 0.00 0.00 +0.038 A ATOM 29 N LIG 1 2.393 0.338 -3.891 0.00 0.00 -0.348 N ATOM 30 H LIG 1 1.546 0.090 -3.390 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 2.951 -0.377 -4.911 0.00 0.00 +0.196 A ATOM 32 N LIG 1 4.083 0.153 -5.309 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 4.271 1.250 -4.509 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 -1.016 1.890 -0.337 0.00 0.00 +0.090 C BRANCH 34 35 ATOM 35 C LIG 1 -1.157 0.770 0.745 0.00 0.00 +0.080 C BRANCH 35 36 ATOM 36 N LIG 1 -0.365 1.186 1.934 0.00 0.00 -0.325 NA ATOM 37 H LIG 1 -0.332 0.373 2.567 0.00 0.00 +0.119 HD ATOM 38 H LIG 1 -0.876 1.890 2.466 0.00 0.00 +0.119 HD ENDBRANCH 35 36 BRANCH 35 39 ATOM 39 C LIG 1 -2.624 0.486 1.113 0.00 0.00 +0.116 C BRANCH 39 42 ATOM 40 N LIG 1 -4.062 -1.124 2.311 0.00 0.00 -0.304 N ATOM 41 H LIG 1 -4.135 -1.838 3.032 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 -2.801 -0.644 2.114 0.00 0.00 +0.215 C ATOM 43 O LIG 1 -1.874 -1.099 2.783 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 -5.291 -0.833 1.567 0.00 0.00 +0.162 C BRANCH 44 45 ATOM 45 C LIG 1 -6.476 -0.976 2.548 0.00 0.00 +0.234 C ATOM 46 N LIG 1 -7.609 -0.304 2.178 0.00 0.00 -0.308 N ATOM 47 H LIG 1 -7.654 0.274 1.345 0.00 0.00 +0.149 HD ATOM 48 O LIG 1 -6.412 -1.657 3.569 0.00 0.00 -0.274 OA BRANCH 46 49 ATOM 49 C LIG 1 -8.826 -0.344 2.958 0.00 0.00 +0.159 C BRANCH 49 50 ATOM 50 C LIG 1 -9.942 0.402 2.256 0.00 0.00 +0.058 A ATOM 51 N LIG 1 -9.650 1.000 1.064 0.00 0.00 -0.258 NA ATOM 52 C LIG 1 -10.652 1.662 0.445 0.00 0.00 +0.111 A ATOM 53 C LIG 1 -11.936 1.767 0.952 0.00 0.00 +0.020 A ATOM 54 C LIG 1 -12.216 1.155 2.168 0.00 0.00 +0.003 A ATOM 55 C LIG 1 -11.209 0.460 2.833 0.00 0.00 +0.025 A ENDBRANCH 49 50 ENDBRANCH 46 49 ENDBRANCH 44 45 BRANCH 44 56 ATOM 56 C LIG 1 -5.408 -1.745 0.316 0.00 0.00 +0.015 C ATOM 57 C LIG 1 -5.663 -3.212 0.688 0.00 0.00 +0.010 C BRANCH 56 59 ATOM 58 C LIG 1 -6.368 -1.866 -2.057 0.00 0.00 +0.004 C ATOM 59 C LIG 1 -6.463 -1.222 -0.680 0.00 0.00 +0.002 C ENDBRANCH 56 59 ENDBRANCH 44 56 ENDBRANCH 40 44 ENDBRANCH 39 42 ENDBRANCH 35 39 ENDBRANCH 34 35 BRANCH 34 60 ATOM 60 C LIG 1 -1.907 1.844 -1.604 0.00 0.00 +0.027 C BRANCH 60 61 ATOM 61 C LIG 1 -1.668 0.794 -2.706 0.00 0.00 -0.015 C ATOM 62 C LIG 1 -2.528 1.147 -3.930 0.00 0.00 +0.007 C ATOM 63 C LIG 1 -1.993 -0.636 -2.286 0.00 0.00 +0.007 C ENDBRANCH 60 61 ENDBRANCH 34 60 ENDBRANCH 1 34 TORSDOF 23