REMARK Name = BDB051334 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.030 -1.493 0.506 0.00 0.00 -0.291 N ATOM 2 C LIG 1 0.158 -2.197 0.322 0.00 0.00 +0.233 C ATOM 3 O LIG 1 0.749 -2.729 1.264 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -1.456 -1.203 1.877 0.00 0.00 +0.111 C BRANCH 4 6 ATOM 5 C LIG 1 -2.513 -2.020 4.002 0.00 0.00 +0.009 C ATOM 6 C LIG 1 -2.182 -2.382 2.554 0.00 0.00 +0.000 C ATOM 7 C LIG 1 -3.458 -2.787 1.814 0.00 0.00 +0.009 C ENDBRANCH 4 6 ENDBRANCH 1 4 BRANCH 2 8 ATOM 8 C LIG 1 0.683 -2.324 -1.119 0.00 0.00 +0.204 C BRANCH 8 9 ATOM 9 N LIG 1 2.041 -2.873 -1.220 0.00 0.00 -0.287 N ATOM 10 C LIG 1 3.195 -2.095 -1.177 0.00 0.00 +0.234 C ATOM 11 O LIG 1 4.309 -2.588 -1.391 0.00 0.00 -0.274 OA BRANCH 10 12 ATOM 12 C LIG 1 3.029 -0.580 -0.923 0.00 0.00 +0.203 C BRANCH 12 13 ATOM 13 N LIG 1 4.332 0.075 -0.740 0.00 0.00 -0.292 N ATOM 14 C LIG 1 4.822 0.192 0.558 0.00 0.00 +0.230 C ATOM 15 O LIG 1 4.126 -0.080 1.539 0.00 0.00 -0.274 OA BRANCH 14 16 ATOM 16 C LIG 1 6.258 0.729 0.728 0.00 0.00 +0.178 C BRANCH 16 17 ATOM 17 N LIG 1 6.670 0.641 2.138 0.00 0.00 -0.304 NA ATOM 18 H LIG 1 5.891 0.947 2.727 0.00 0.00 +0.123 HD BRANCH 17 19 ATOM 19 C LIG 1 7.862 1.432 2.405 0.00 0.00 +0.117 C BRANCH 19 20 ATOM 20 C LIG 1 8.296 1.342 3.852 0.00 0.00 -0.030 A ATOM 21 C LIG 1 8.719 2.498 4.530 0.00 0.00 +0.054 A ATOM 22 C LIG 1 9.140 2.370 5.838 0.00 0.00 +0.167 A ATOM 23 O LIG 1 9.578 3.384 6.632 0.00 0.00 -0.453 OA ATOM 24 C LIG 1 9.862 2.669 7.852 0.00 0.00 +0.466 C ATOM 25 O LIG 1 9.610 1.252 7.761 0.00 0.00 -0.453 OA ATOM 26 C LIG 1 9.162 1.155 6.481 0.00 0.00 +0.166 A ATOM 27 C LIG 1 8.768 -0.003 5.849 0.00 0.00 +0.050 A ATOM 28 C LIG 1 8.339 0.094 4.521 0.00 0.00 +0.009 A ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 16 17 ENDBRANCH 14 16 BRANCH 13 29 ATOM 29 C LIG 1 5.065 0.443 -1.951 0.00 0.00 +0.108 C BRANCH 29 30 ATOM 30 C LIG 1 4.741 1.875 -2.380 0.00 0.00 +0.020 C BRANCH 30 31 ATOM 31 C LIG 1 5.511 2.261 -3.643 0.00 0.00 +0.016 C BRANCH 31 32 ATOM 32 C LIG 1 5.175 3.687 -4.080 0.00 0.00 +0.078 C BRANCH 32 33 ATOM 33 N LIG 1 5.911 4.053 -5.284 0.00 0.00 -0.330 NA ATOM 34 H LIG 1 6.913 3.957 -5.118 0.00 0.00 +0.118 HD ATOM 35 H LIG 1 5.687 3.405 -6.039 0.00 0.00 +0.118 HD ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 13 29 ENDBRANCH 12 13 ENDBRANCH 10 12 BRANCH 9 36 ATOM 36 C LIG 1 2.182 -4.327 -1.185 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 C LIG 1 1.621 -4.987 -2.427 0.00 0.00 -0.026 A ATOM 38 C LIG 1 0.579 -5.921 -2.322 0.00 0.00 +0.054 A ATOM 39 C LIG 1 0.096 -6.485 -3.484 0.00 0.00 +0.167 A ATOM 40 O LIG 1 -0.911 -7.395 -3.563 0.00 0.00 -0.453 OA ATOM 41 C LIG 1 -0.938 -7.641 -4.984 0.00 0.00 +0.466 C ATOM 42 O LIG 1 -0.019 -6.814 -5.730 0.00 0.00 -0.453 OA ATOM 43 C LIG 1 0.607 -6.156 -4.719 0.00 0.00 +0.166 A ATOM 44 C LIG 1 1.638 -5.253 -4.862 0.00 0.00 +0.050 A ATOM 45 C LIG 1 2.151 -4.667 -3.701 0.00 0.00 +0.009 A ENDBRANCH 36 37 ENDBRANCH 9 36 ENDBRANCH 8 9 ENDBRANCH 2 8 BRANCH 1 46 ATOM 46 C LIG 1 -1.829 -0.898 -0.573 0.00 0.00 +0.203 C BRANCH 46 47 ATOM 47 C LIG 1 -1.366 0.523 -0.952 0.00 0.00 +0.233 C ATOM 48 N LIG 1 -2.304 1.410 -1.476 0.00 0.00 -0.291 N ATOM 49 O LIG 1 -0.171 0.827 -0.866 0.00 0.00 -0.274 OA BRANCH 48 50 ATOM 50 C LIG 1 -1.859 2.763 -1.825 0.00 0.00 +0.108 C BRANCH 50 51 ATOM 51 C LIG 1 -1.476 3.665 -0.642 0.00 0.00 +0.020 C BRANCH 51 52 ATOM 52 C LIG 1 -2.625 4.185 0.226 0.00 0.00 +0.016 C BRANCH 52 53 ATOM 53 C LIG 1 -3.643 5.026 -0.542 0.00 0.00 +0.078 C BRANCH 53 54 ATOM 54 N LIG 1 -4.668 5.542 0.362 0.00 0.00 -0.330 NA ATOM 55 H LIG 1 -5.283 6.163 -0.161 0.00 0.00 +0.118 HD ATOM 56 H LIG 1 -4.228 6.118 1.081 0.00 0.00 +0.118 HD ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 48 50 BRANCH 48 57 ATOM 57 C LIG 1 -3.712 1.065 -1.731 0.00 0.00 +0.203 C BRANCH 57 58 ATOM 58 C LIG 1 -4.609 1.247 -0.493 0.00 0.00 +0.234 C ATOM 59 N LIG 1 -5.968 1.446 -0.693 0.00 0.00 -0.287 N ATOM 60 O LIG 1 -4.129 1.154 0.641 0.00 0.00 -0.274 OA BRANCH 59 61 ATOM 61 C LIG 1 -6.656 1.268 -1.973 0.00 0.00 +0.203 C BRANCH 61 62 ATOM 62 C LIG 1 -6.803 2.572 -2.757 0.00 0.00 +0.228 C ATOM 63 O LIG 1 -5.931 3.430 -2.830 0.00 0.00 -0.274 OA ATOM 64 N LIG 1 -7.970 2.715 -3.455 0.00 0.00 -0.328 N ATOM 65 H LIG 1 -8.806 2.202 -3.209 0.00 0.00 +0.145 HD ATOM 66 H LIG 1 -8.103 3.612 -3.905 0.00 0.00 +0.145 HD ENDBRANCH 61 62 ENDBRANCH 59 61 BRANCH 59 67 ATOM 67 C LIG 1 -6.767 1.914 0.440 0.00 0.00 +0.143 C BRANCH 67 68 ATOM 68 C LIG 1 -7.629 0.820 1.029 0.00 0.00 -0.026 A ATOM 69 C LIG 1 -7.031 -0.248 1.720 0.00 0.00 +0.054 A ATOM 70 C LIG 1 -7.848 -1.225 2.247 0.00 0.00 +0.167 A ATOM 71 O LIG 1 -7.435 -2.317 2.943 0.00 0.00 -0.453 OA ATOM 72 C LIG 1 -8.700 -2.940 3.246 0.00 0.00 +0.466 C ATOM 73 O LIG 1 -9.834 -2.227 2.711 0.00 0.00 -0.453 OA ATOM 74 C LIG 1 -9.214 -1.173 2.114 0.00 0.00 +0.166 A ATOM 75 C LIG 1 -9.841 -0.143 1.447 0.00 0.00 +0.050 A ATOM 76 C LIG 1 -9.037 0.864 0.901 0.00 0.00 +0.009 A ENDBRANCH 67 68 ENDBRANCH 59 67 ENDBRANCH 57 58 ENDBRANCH 48 57 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 30