REMARK Name = BDB043975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.996 2.661 -0.021 0.00 0.00 +0.160 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -0.133 1.472 -0.029 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.570 0.577 -0.240 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 1.131 1.489 0.519 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.632 2.504 1.006 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 1.924 0.168 0.430 0.00 0.00 +0.165 C BRANCH 6 7 ATOM 7 N LIG 1 3.266 0.392 0.973 0.00 0.00 -0.302 N ATOM 8 H LIG 1 3.346 1.131 1.665 0.00 0.00 +0.150 HD ATOM 9 C LIG 1 4.386 -0.134 0.372 0.00 0.00 +0.234 C ATOM 10 O LIG 1 4.309 -0.922 -0.573 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 5.737 0.292 0.983 0.00 0.00 +0.166 C BRANCH 11 12 ATOM 12 N LIG 1 6.795 -0.432 0.287 0.00 0.00 -0.269 N ATOM 13 H LIG 1 6.591 -0.811 -0.632 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 8.057 -0.561 0.760 0.00 0.00 +0.401 C ATOM 15 O LIG 1 8.439 -0.147 1.843 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 8.814 -1.193 -0.163 0.00 0.00 -0.446 OA BRANCH 16 17 ATOM 17 C LIG 1 10.189 -1.394 0.179 0.00 0.00 +0.269 C BRANCH 17 18 ATOM 18 C LIG 1 10.436 -2.865 0.394 0.00 0.00 -0.010 A ATOM 19 C LIG 1 10.505 -3.740 -0.698 0.00 0.00 +0.007 A ATOM 20 C LIG 1 10.742 -5.101 -0.500 0.00 0.00 +0.000 A ATOM 21 C LIG 1 10.907 -5.601 0.792 0.00 0.00 +0.000 A ATOM 22 C LIG 1 10.817 -4.742 1.885 0.00 0.00 +0.000 A ATOM 23 C LIG 1 10.576 -3.381 1.688 0.00 0.00 +0.007 A ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 11 12 BRANCH 11 24 ATOM 24 C LIG 1 5.954 1.819 0.978 0.00 0.00 +0.067 C BRANCH 24 25 ATOM 25 C LIG 1 5.923 2.470 -0.389 0.00 0.00 -0.045 A ATOM 26 C LIG 1 4.754 3.082 -0.861 0.00 0.00 +0.004 A ATOM 27 C LIG 1 4.723 3.667 -2.126 0.00 0.00 +0.000 A ATOM 28 C LIG 1 5.859 3.654 -2.931 0.00 0.00 +0.000 A ATOM 29 C LIG 1 7.030 3.059 -2.469 0.00 0.00 +0.000 A ATOM 30 C LIG 1 7.063 2.472 -1.205 0.00 0.00 +0.004 A ENDBRANCH 24 25 ENDBRANCH 11 24 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 31 ATOM 31 C LIG 1 1.242 -1.038 1.083 0.00 0.00 +0.086 C BRANCH 31 32 ATOM 32 C LIG 1 0.915 -0.920 2.539 0.00 0.00 +0.038 A ATOM 33 N LIG 1 0.475 -2.008 3.259 0.00 0.00 -0.348 N ATOM 34 H LIG 1 0.356 -2.950 2.909 0.00 0.00 +0.166 HD ATOM 35 C LIG 1 0.212 -1.593 4.532 0.00 0.00 +0.196 A ATOM 36 N LIG 1 0.459 -0.313 4.679 0.00 0.00 -0.244 NA ATOM 37 C LIG 1 0.914 0.113 3.456 0.00 0.00 +0.133 A ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 P LIG 1 -2.020 2.708 1.479 0.00 0.00 +0.230 P ATOM 39 O LIG 1 -3.164 3.680 1.447 0.00 0.00 -0.289 OA BRANCH 38 40 ATOM 40 O LIG 1 -1.004 3.105 2.670 0.00 0.00 -0.342 OA ATOM 41 H LIG 1 -1.430 3.373 3.507 0.00 0.00 +0.218 HD ENDBRANCH 38 40 BRANCH 38 42 ATOM 42 C LIG 1 -2.547 1.076 1.927 0.00 0.00 +0.194 C BRANCH 42 45 ATOM 43 N LIG 1 -4.273 0.552 0.327 0.00 0.00 -0.303 N ATOM 44 H LIG 1 -4.831 1.143 0.939 0.00 0.00 +0.149 HD ATOM 45 C LIG 1 -2.996 0.276 0.747 0.00 0.00 +0.223 C ATOM 46 O LIG 1 -2.219 -0.495 0.190 0.00 0.00 -0.275 OA BRANCH 43 47 ATOM 47 C LIG 1 -5.061 -0.253 -0.625 0.00 0.00 +0.162 C BRANCH 47 48 ATOM 48 C LIG 1 -5.878 -1.290 0.192 0.00 0.00 +0.234 C ATOM 49 N LIG 1 -6.943 -1.846 -0.475 0.00 0.00 -0.302 N ATOM 50 H LIG 1 -7.072 -1.677 -1.465 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -5.643 -1.559 1.373 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -7.831 -2.843 0.128 0.00 0.00 +0.164 C BRANCH 52 53 ATOM 53 C LIG 1 -8.048 -3.945 -0.919 0.00 0.00 +0.231 C ATOM 54 O LIG 1 -7.758 -3.811 -2.106 0.00 0.00 -0.274 OA ATOM 55 N LIG 1 -8.626 -5.099 -0.474 0.00 0.00 -0.328 N ATOM 56 H LIG 1 -8.730 -5.327 0.505 0.00 0.00 +0.145 HD ATOM 57 H LIG 1 -8.711 -5.856 -1.142 0.00 0.00 +0.145 HD ENDBRANCH 52 53 BRANCH 52 58 ATOM 58 C LIG 1 -9.189 -2.242 0.535 0.00 0.00 +0.086 C BRANCH 58 59 ATOM 59 C LIG 1 -9.154 -1.188 1.595 0.00 0.00 +0.038 A ATOM 60 N LIG 1 -8.130 -0.991 2.492 0.00 0.00 -0.348 N ATOM 61 H LIG 1 -7.239 -1.479 2.520 0.00 0.00 +0.166 HD ATOM 62 C LIG 1 -8.463 0.074 3.280 0.00 0.00 +0.196 A ATOM 63 N LIG 1 -9.637 0.562 2.958 0.00 0.00 -0.244 NA ATOM 64 C LIG 1 -10.078 -0.215 1.919 0.00 0.00 +0.133 A ENDBRANCH 58 59 ENDBRANCH 52 58 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 65 ATOM 65 C LIG 1 -4.273 -0.812 -1.844 0.00 0.00 +0.015 C ATOM 66 C LIG 1 -3.892 -2.292 -1.690 0.00 0.00 +0.010 C BRANCH 65 68 ATOM 67 C LIG 1 -5.110 0.840 -3.619 0.00 0.00 +0.004 C ATOM 68 C LIG 1 -5.008 -0.621 -3.191 0.00 0.00 +0.002 C ENDBRANCH 65 68 ENDBRANCH 47 65 ENDBRANCH 43 47 ENDBRANCH 42 45 ENDBRANCH 38 42 ENDBRANCH 1 38 BRANCH 1 69 ATOM 69 C LIG 1 -1.812 2.726 -1.327 0.00 0.00 +0.035 C BRANCH 69 70 ATOM 70 C LIG 1 -1.673 4.071 -2.073 0.00 0.00 -0.015 C ATOM 71 C LIG 1 -2.368 3.989 -3.435 0.00 0.00 +0.007 C ATOM 72 C LIG 1 -2.246 5.243 -1.275 0.00 0.00 +0.007 C ENDBRANCH 69 70 ENDBRANCH 1 69 TORSDOF 26