REMARK Name = BDB013286 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.837 -0.702 -0.873 0.00 0.00 +0.136 A ATOM 2 C LIG 1 -2.023 -1.436 -1.078 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -3.269 -0.841 -0.742 0.00 0.00 +0.007 A ATOM 4 C LIG 1 -4.434 -1.629 -0.954 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -4.379 -2.928 -1.468 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.156 -3.490 -1.789 0.00 0.00 +0.001 A ATOM 7 C LIG 1 -3.276 0.496 -0.217 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.077 1.214 -0.121 0.00 0.00 +0.027 A ATOM 9 C LIG 1 -1.992 -2.750 -1.597 0.00 0.00 +0.012 A ATOM 10 C LIG 1 -0.862 0.621 -0.444 0.00 0.00 +0.049 A ENDROOT BRANCH 7 11 ATOM 11 N LIG 1 -4.505 1.070 0.201 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -5.292 0.446 0.234 0.00 0.00 +0.156 HD ATOM 13 C LIG 1 -4.718 2.237 0.884 0.00 0.00 +0.308 C ATOM 14 N LIG 1 -6.023 2.533 1.175 0.00 0.00 -0.266 N ATOM 15 H LIG 1 -6.098 3.256 1.885 0.00 0.00 +0.156 HD ATOM 16 O LIG 1 -3.852 2.984 1.330 0.00 0.00 -0.252 OA BRANCH 14 17 ATOM 17 C LIG 1 -7.248 2.041 0.685 0.00 0.00 +0.079 A ATOM 18 C LIG 1 -8.384 2.200 1.492 0.00 0.00 +0.162 A ATOM 19 C LIG 1 -9.651 1.782 1.057 0.00 0.00 +0.078 A ATOM 20 C LIG 1 -9.760 1.165 -0.191 0.00 0.00 +0.031 A ATOM 21 C LIG 1 -8.643 1.000 -1.042 0.00 0.00 -0.038 A ATOM 22 C LIG 1 -7.394 1.463 -0.583 0.00 0.00 +0.031 A BRANCH 21 23 ATOM 23 C LIG 1 -8.834 0.348 -2.427 0.00 0.00 -0.013 C ATOM 24 C LIG 1 -9.353 -1.095 -2.249 0.00 0.00 +0.015 C ATOM 25 C LIG 1 -7.540 0.265 -3.269 0.00 0.00 +0.015 C ATOM 26 C LIG 1 -9.858 1.160 -3.253 0.00 0.00 +0.015 C ENDBRANCH 21 23 BRANCH 19 27 ATOM 27 N LIG 1 -10.744 2.012 1.925 0.00 0.00 -0.281 N ATOM 28 H LIG 1 -10.505 2.530 2.764 0.00 0.00 +0.155 HD ATOM 29 C LIG 1 -12.060 1.632 1.756 0.00 0.00 +0.243 C ATOM 30 O LIG 1 -12.536 1.014 0.806 0.00 0.00 -0.273 OA BRANCH 29 31 ATOM 31 C LIG 1 -12.961 2.071 2.914 0.00 0.00 +0.251 C BRANCH 31 32 ATOM 32 O LIG 1 -14.163 1.318 2.967 0.00 0.00 -0.386 OA ATOM 33 H LIG 1 -14.373 1.085 2.040 0.00 0.00 +0.210 HD ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 19 27 BRANCH 18 34 ATOM 34 O LIG 1 -8.280 2.791 2.736 0.00 0.00 -0.491 OA ATOM 35 C LIG 1 -7.882 1.819 3.711 0.00 0.00 +0.277 C ENDBRANCH 18 34 ENDBRANCH 14 17 ENDBRANCH 7 11 BRANCH 1 36 ATOM 36 O LIG 1 0.397 -1.265 -1.121 0.00 0.00 -0.455 OA BRANCH 36 41 ATOM 37 C LIG 1 3.030 -3.002 0.667 0.00 0.00 +0.126 A ATOM 38 N LIG 1 2.515 -3.211 1.896 0.00 0.00 -0.240 NA ATOM 39 C LIG 1 1.269 -2.750 2.137 0.00 0.00 +0.116 A ATOM 40 C LIG 1 0.497 -2.084 1.203 0.00 0.00 +0.066 A ATOM 41 C LIG 1 1.039 -1.879 -0.062 0.00 0.00 +0.133 A ATOM 42 C LIG 1 2.324 -2.345 -0.335 0.00 0.00 +0.090 A BRANCH 37 43 ATOM 43 N LIG 1 4.321 -3.522 0.447 0.00 0.00 -0.299 N ATOM 44 H LIG 1 4.585 -3.850 1.378 0.00 0.00 +0.154 HD BRANCH 43 49 ATOM 45 C LIG 1 7.049 -1.006 0.020 0.00 0.00 +0.134 A ATOM 46 C LIG 1 7.366 -1.195 -1.341 0.00 0.00 +0.078 A ATOM 47 C LIG 1 6.673 -2.173 -2.076 0.00 0.00 +0.018 A ATOM 48 C LIG 1 5.677 -2.945 -1.480 0.00 0.00 +0.024 A ATOM 49 C LIG 1 5.362 -2.765 -0.134 0.00 0.00 +0.036 A ATOM 50 C LIG 1 6.037 -1.785 0.604 0.00 0.00 +0.069 A BRANCH 46 51 ATOM 51 C LIG 1 8.441 -0.455 -2.077 0.00 0.00 +0.248 C ATOM 52 N LIG 1 8.930 0.696 -1.501 0.00 0.00 -0.310 N ATOM 53 H LIG 1 8.682 0.845 -0.528 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 8.864 -0.884 -3.148 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 10.185 1.276 -1.937 0.00 0.00 +0.120 C BRANCH 55 56 ATOM 56 C LIG 1 11.392 0.559 -1.297 0.00 0.00 +0.103 C BRANCH 56 57 ATOM 57 N LIG 1 11.321 0.472 0.182 0.00 0.00 -0.299 NA ATOM 58 C LIG 1 12.251 -0.541 0.715 0.00 0.00 +0.096 C ATOM 59 C LIG 1 13.731 -0.168 0.651 0.00 0.00 +0.105 C ATOM 60 S LIG 1 14.057 1.281 1.699 0.00 0.00 -0.041 S ATOM 61 O LIG 1 15.587 1.819 1.356 0.00 0.00 -0.162 OA ATOM 62 C LIG 1 12.885 2.364 0.832 0.00 0.00 +0.105 C ATOM 63 C LIG 1 11.479 1.767 0.866 0.00 0.00 +0.096 C ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 46 51 BRANCH 45 65 ATOM 64 C LIG 1 7.776 -0.169 2.134 0.00 0.00 +0.277 C ATOM 65 O LIG 1 7.734 -0.040 0.717 0.00 0.00 -0.494 OA ENDBRANCH 45 65 ENDBRANCH 43 49 ENDBRANCH 37 43 ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 16