REMARK Name = BDB049119 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.888 -0.919 1.279 0.00 0.00 -0.045 A ATOM 2 C LIG 1 2.126 -2.075 1.095 0.00 0.00 +0.004 A ATOM 3 C LIG 1 0.846 -2.000 0.539 0.00 0.00 +0.004 A ATOM 4 C LIG 1 0.292 -0.770 0.152 0.00 0.00 -0.043 A ATOM 5 C LIG 1 1.048 0.386 0.362 0.00 0.00 +0.004 A ATOM 6 C LIG 1 2.330 0.312 0.917 0.00 0.00 +0.004 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -1.087 -0.758 -0.462 0.00 0.00 +0.039 C ATOM 8 C LIG 1 -1.521 0.458 -1.287 0.00 0.00 +0.117 C ATOM 9 N LIG 1 -2.962 0.305 -1.340 0.00 0.00 -0.288 N ATOM 10 C LIG 1 -3.713 0.881 -2.340 0.00 0.00 +0.237 C ATOM 11 O LIG 1 -3.203 1.630 -3.180 0.00 0.00 -0.274 OA ATOM 12 C LIG 1 -3.460 -0.321 -0.115 0.00 0.00 +0.163 C ATOM 13 C LIG 1 -2.207 -0.877 0.585 0.00 0.00 +0.041 C BRANCH 12 14 ATOM 14 C LIG 1 -4.120 0.712 0.824 0.00 0.00 +0.234 C ATOM 15 N LIG 1 -5.000 0.153 1.724 0.00 0.00 -0.307 N ATOM 16 H LIG 1 -5.115 -0.851 1.766 0.00 0.00 +0.149 HD ATOM 17 O LIG 1 -3.836 1.907 0.812 0.00 0.00 -0.274 OA BRANCH 15 18 ATOM 18 C LIG 1 -5.606 0.936 2.797 0.00 0.00 +0.103 C ATOM 19 C LIG 1 -6.977 0.406 3.185 0.00 0.00 -0.024 A ATOM 20 C LIG 1 -7.490 0.745 4.452 0.00 0.00 -0.042 A ATOM 21 C LIG 1 -8.764 0.299 4.838 0.00 0.00 +0.004 A ATOM 22 C LIG 1 -9.542 -0.457 3.962 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -9.061 -0.753 2.689 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -6.697 1.668 5.335 0.00 0.00 +0.035 C ATOM 25 C LIG 1 -5.219 1.303 5.352 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -7.792 -0.316 2.299 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -4.632 0.924 3.992 0.00 0.00 +0.027 C ENDBRANCH 15 18 ENDBRANCH 12 14 BRANCH 10 28 ATOM 28 C LIG 1 -5.227 0.549 -2.413 0.00 0.00 +0.164 C BRANCH 28 29 ATOM 29 C LIG 1 -5.587 -0.455 -3.555 0.00 0.00 -0.011 C ATOM 30 C LIG 1 -7.109 -0.718 -3.544 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -5.199 0.066 -4.951 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -4.880 -1.806 -3.324 0.00 0.00 +0.013 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 N LIG 1 -5.912 1.833 -2.563 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -5.442 2.511 -3.159 0.00 0.00 +0.150 HD ATOM 35 C LIG 1 -6.780 2.293 -1.595 0.00 0.00 +0.230 C ATOM 36 O LIG 1 -7.183 1.580 -0.676 0.00 0.00 -0.274 OA BRANCH 35 37 ATOM 37 C LIG 1 -7.215 3.765 -1.778 0.00 0.00 +0.137 C ATOM 38 C LIG 1 -6.071 4.689 -1.369 0.00 0.00 +0.034 C BRANCH 37 39 ATOM 39 N LIG 1 -8.391 4.081 -0.935 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -8.216 3.665 -0.013 0.00 0.00 +0.122 HD ATOM 41 C LIG 1 -9.618 3.498 -1.468 0.00 0.00 +0.101 C ENDBRANCH 37 39 ENDBRANCH 35 37 ENDBRANCH 28 33 ENDBRANCH 10 28 ENDBRANCH 4 7 BRANCH 1 42 ATOM 42 C LIG 1 4.304 -0.986 1.815 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 5.368 -1.333 0.754 0.00 0.00 +0.163 C BRANCH 43 45 ATOM 44 C LIG 1 5.741 0.758 -0.521 0.00 0.00 +0.234 C ATOM 45 N LIG 1 5.253 -0.524 -0.452 0.00 0.00 -0.302 N ATOM 46 H LIG 1 4.564 -0.837 -1.131 0.00 0.00 +0.150 HD ATOM 47 O LIG 1 6.420 1.251 0.381 0.00 0.00 -0.274 OA BRANCH 44 48 ATOM 48 C LIG 1 5.410 1.511 -1.836 0.00 0.00 +0.164 C BRANCH 48 50 ATOM 49 C LIG 1 4.375 3.612 -0.995 0.00 0.00 +0.230 C ATOM 50 N LIG 1 5.453 2.940 -1.536 0.00 0.00 -0.302 N ATOM 51 H LIG 1 6.353 3.376 -1.373 0.00 0.00 +0.150 HD ATOM 52 O LIG 1 3.257 3.112 -0.893 0.00 0.00 -0.274 OA BRANCH 49 53 ATOM 53 C LIG 1 4.735 5.035 -0.491 0.00 0.00 +0.137 C ATOM 54 C LIG 1 3.467 5.805 -0.118 0.00 0.00 +0.034 C BRANCH 53 56 ATOM 55 C LIG 1 6.210 6.900 -1.050 0.00 0.00 +0.101 C ATOM 56 N LIG 1 5.530 5.714 -1.545 0.00 0.00 -0.309 NA ATOM 57 H LIG 1 4.902 5.963 -2.310 0.00 0.00 +0.122 HD ENDBRANCH 53 56 ENDBRANCH 49 53 ENDBRANCH 48 50 BRANCH 48 58 ATOM 58 C LIG 1 6.346 1.140 -3.030 0.00 0.00 -0.011 C ATOM 59 C LIG 1 5.987 2.017 -4.252 0.00 0.00 +0.013 C ATOM 60 C LIG 1 7.832 1.358 -2.688 0.00 0.00 +0.013 C ATOM 61 C LIG 1 6.157 -0.331 -3.457 0.00 0.00 +0.013 C ENDBRANCH 48 58 ENDBRANCH 44 48 ENDBRANCH 43 45 BRANCH 43 62 ATOM 62 C LIG 1 5.301 -2.821 0.367 0.00 0.00 +0.234 C ATOM 63 N LIG 1 5.856 -3.675 1.295 0.00 0.00 -0.307 N ATOM 64 H LIG 1 6.244 -3.309 2.156 0.00 0.00 +0.149 HD ATOM 65 O LIG 1 4.772 -3.216 -0.670 0.00 0.00 -0.274 OA BRANCH 63 66 ATOM 66 C LIG 1 5.779 -5.124 1.157 0.00 0.00 +0.103 C ATOM 67 C LIG 1 7.010 -5.785 1.754 0.00 0.00 -0.024 A ATOM 68 C LIG 1 6.910 -6.908 2.599 0.00 0.00 -0.042 A ATOM 69 C LIG 1 8.076 -7.500 3.109 0.00 0.00 +0.004 A ATOM 70 C LIG 1 9.334 -7.015 2.758 0.00 0.00 +0.000 A ATOM 71 C LIG 1 9.441 -5.930 1.896 0.00 0.00 +0.000 A ATOM 72 C LIG 1 5.571 -7.477 2.998 0.00 0.00 +0.035 C ATOM 73 C LIG 1 4.469 -7.112 2.008 0.00 0.00 +0.007 C ATOM 74 C LIG 1 8.290 -5.320 1.397 0.00 0.00 +0.006 A ATOM 75 C LIG 1 4.458 -5.608 1.780 0.00 0.00 +0.027 C ENDBRANCH 63 66 ENDBRANCH 43 62 ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 18