REMARK Name = BDB042273 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.493 -0.925 0.929 0.00 0.00 +0.067 A ATOM 2 N LIG 1 -0.446 -0.735 -0.033 0.00 0.00 -0.252 NA ATOM 3 C LIG 1 -1.747 -0.962 0.279 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -2.143 -1.409 1.538 0.00 0.00 +0.026 A ATOM 5 C LIG 1 -1.171 -1.609 2.512 0.00 0.00 +0.004 A ATOM 6 C LIG 1 0.164 -1.364 2.208 0.00 0.00 +0.026 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.775 -0.728 -0.805 0.00 0.00 +0.215 C BRANCH 7 8 ATOM 8 O LIG 1 -2.769 0.583 -1.385 0.00 0.00 -0.371 OA BRANCH 8 9 ATOM 9 C LIG 1 -2.957 1.667 -0.473 0.00 0.00 +0.193 C BRANCH 9 10 ATOM 10 C LIG 1 -4.354 1.711 0.162 0.00 0.00 +0.158 C ATOM 11 O LIG 1 -4.428 2.847 1.040 0.00 0.00 -0.372 OA ATOM 12 C LIG 1 -5.723 2.933 1.649 0.00 0.00 +0.175 C ATOM 13 C LIG 1 -6.837 3.025 0.591 0.00 0.00 +0.112 C ATOM 14 N LIG 1 -6.832 1.913 -0.388 0.00 0.00 -0.296 NA ATOM 15 C LIG 1 -5.452 1.787 -0.925 0.00 0.00 +0.118 C BRANCH 14 16 ATOM 16 C LIG 1 -7.345 0.650 0.182 0.00 0.00 +0.104 C BRANCH 16 17 ATOM 17 C LIG 1 -8.465 0.009 -0.704 0.00 0.00 +0.085 C ATOM 18 N LIG 1 -9.160 -1.175 -0.113 0.00 0.00 -0.287 NA ATOM 19 C LIG 1 -8.586 -2.430 -0.610 0.00 0.00 +0.103 C ATOM 20 C LIG 1 -8.760 -2.557 -2.158 0.00 0.00 +0.065 C ATOM 21 C LIG 1 -10.098 -3.216 -2.503 0.00 0.00 +0.025 C ATOM 22 N LIG 1 -8.716 -1.270 -2.881 0.00 0.00 -0.311 NA ATOM 23 H LIG 1 -8.337 -1.408 -3.816 0.00 0.00 +0.122 HD ATOM 24 C LIG 1 -7.914 -0.288 -2.141 0.00 0.00 +0.101 C BRANCH 18 25 ATOM 25 C LIG 1 -9.400 -1.122 1.331 0.00 0.00 +0.181 C BRANCH 25 26 ATOM 26 C LIG 1 -10.303 -2.251 1.827 0.00 0.00 +0.234 C ATOM 27 N LIG 1 -11.626 -2.357 1.439 0.00 0.00 -0.268 N ATOM 28 C LIG 1 -12.458 -1.592 0.656 0.00 0.00 +0.057 A ATOM 29 C LIG 1 -13.655 -2.180 0.513 0.00 0.00 +0.048 A ATOM 30 N LIG 1 -14.653 -1.628 -0.239 0.00 0.00 -0.324 N ATOM 31 H LIG 1 -15.543 -2.097 -0.351 0.00 0.00 +0.169 HD ATOM 32 C LIG 1 -14.515 -0.433 -0.906 0.00 0.00 +0.253 A ATOM 33 C LIG 1 -13.194 0.262 -0.731 0.00 0.00 +0.023 A ATOM 34 O LIG 1 -15.421 0.024 -1.593 0.00 0.00 -0.268 OA ATOM 35 C LIG 1 -13.767 -3.492 1.230 0.00 0.00 +0.023 C ATOM 36 C LIG 1 -14.897 -3.499 2.264 0.00 0.00 +0.019 C ATOM 37 C LIG 1 -13.938 -4.656 0.247 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -12.234 -0.327 0.016 0.00 0.00 +0.034 A ATOM 39 C LIG 1 -12.383 -3.535 1.917 0.00 0.00 +0.126 C ATOM 40 O LIG 1 -9.805 -3.091 2.594 0.00 0.00 -0.274 OA BRANCH 33 41 ATOM 41 C LIG 1 -12.996 1.562 -1.459 0.00 0.00 +0.075 C BRANCH 41 42 ATOM 42 C LIG 1 -13.457 2.761 -0.659 0.00 0.00 -0.043 A ATOM 43 C LIG 1 -12.557 3.450 0.170 0.00 0.00 +0.007 A ATOM 44 C LIG 1 -12.988 4.548 0.917 0.00 0.00 +0.038 A ATOM 45 C LIG 1 -14.316 4.952 0.841 0.00 0.00 +0.123 A ATOM 46 F LIG 1 -14.728 5.999 1.569 0.00 0.00 -0.205 F ATOM 47 C LIG 1 -15.225 4.277 0.033 0.00 0.00 +0.038 A ATOM 48 C LIG 1 -14.795 3.182 -0.716 0.00 0.00 +0.007 A ENDBRANCH 41 42 ENDBRANCH 33 41 ENDBRANCH 25 26 ENDBRANCH 18 25 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 49 ATOM 49 C LIG 1 1.936 -0.672 0.556 0.00 0.00 +0.215 C BRANCH 49 50 ATOM 50 O LIG 1 2.505 0.289 1.455 0.00 0.00 -0.371 OA BRANCH 50 51 ATOM 51 C LIG 1 3.717 0.865 0.950 0.00 0.00 +0.193 C BRANCH 51 54 ATOM 52 N LIG 1 7.439 -0.122 0.631 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 6.242 0.710 0.881 0.00 0.00 +0.118 C ATOM 54 C LIG 1 4.925 -0.070 1.123 0.00 0.00 +0.158 C ATOM 55 O LIG 1 4.848 -1.159 0.189 0.00 0.00 -0.372 OA ATOM 56 C LIG 1 5.892 -2.118 0.416 0.00 0.00 +0.175 C ATOM 57 C LIG 1 7.167 -1.514 1.041 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 7.903 -0.079 -0.777 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 7.989 5.271 -3.086 0.00 0.00 +0.025 C ATOM 60 C LIG 1 7.684 3.998 -2.297 0.00 0.00 +0.065 C ATOM 61 N LIG 1 7.441 2.899 -3.252 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 8.299 2.748 -3.782 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 7.163 1.665 -2.497 0.00 0.00 +0.101 C ATOM 64 C LIG 1 8.274 1.292 -1.455 0.00 0.00 +0.085 C ATOM 65 N LIG 1 8.579 2.436 -0.552 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 8.843 3.665 -1.319 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 9.619 2.195 0.469 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 10.985 1.675 -0.025 0.00 0.00 +0.234 C ATOM 69 N LIG 1 11.858 1.291 0.995 0.00 0.00 -0.268 N ATOM 70 C LIG 1 13.073 0.664 0.847 0.00 0.00 +0.057 A ATOM 71 C LIG 1 13.694 0.499 2.019 0.00 0.00 +0.048 A ATOM 72 N LIG 1 14.908 -0.119 2.112 0.00 0.00 -0.324 N ATOM 73 H LIG 1 15.376 -0.223 3.005 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 15.566 -0.631 1.014 0.00 0.00 +0.253 A ATOM 75 C LIG 1 14.860 -0.491 -0.306 0.00 0.00 +0.023 A ATOM 76 O LIG 1 16.666 -1.162 1.121 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 12.918 1.058 3.174 0.00 0.00 +0.023 C ATOM 78 C LIG 1 13.631 2.263 3.800 0.00 0.00 +0.019 C ATOM 79 C LIG 1 12.608 0.003 4.241 0.00 0.00 +0.019 C ATOM 80 C LIG 1 13.682 0.165 -0.355 0.00 0.00 +0.034 A ATOM 81 C LIG 1 11.620 1.504 2.443 0.00 0.00 +0.126 C ATOM 82 O LIG 1 11.283 1.617 -1.218 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 15.534 -1.080 -1.512 0.00 0.00 +0.075 C BRANCH 83 84 ATOM 84 C LIG 1 15.161 -2.531 -1.734 0.00 0.00 -0.043 A ATOM 85 C LIG 1 15.901 -3.562 -1.131 0.00 0.00 +0.007 A ATOM 86 C LIG 1 15.530 -4.898 -1.304 0.00 0.00 +0.038 A ATOM 87 C LIG 1 14.425 -5.206 -2.091 0.00 0.00 +0.123 A ATOM 88 F LIG 1 14.069 -6.486 -2.252 0.00 0.00 -0.205 F ATOM 89 C LIG 1 13.680 -4.203 -2.704 0.00 0.00 +0.038 A ATOM 90 C LIG 1 14.045 -2.865 -2.520 0.00 0.00 +0.007 A ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 20