REMARK Name = BDB003444 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.063 -1.105 0.945 0.00 0.00 +0.169 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.082 -0.481 1.724 0.00 0.00 +0.124 C BRANCH 2 7 ATOM 3 N LIG 1 -6.075 -0.528 2.647 0.00 0.00 -0.327 N ATOM 4 C LIG 1 -5.535 -1.897 2.482 0.00 0.00 +0.124 C ATOM 5 C LIG 1 -4.208 -2.100 3.235 0.00 0.00 +0.126 C ATOM 6 N LIG 1 -3.214 -1.112 2.807 0.00 0.00 -0.298 N ATOM 7 C LIG 1 -1.996 -1.545 2.300 0.00 0.00 +0.218 C ATOM 8 O LIG 1 -1.665 -2.733 2.316 0.00 0.00 -0.276 OA ATOM 9 C LIG 1 -3.707 0.265 2.689 0.00 0.00 +0.126 C ATOM 10 C LIG 1 -5.143 0.472 3.217 0.00 0.00 +0.124 C BRANCH 3 14 ATOM 11 C LIG 1 -9.780 0.536 0.856 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -9.138 1.413 1.727 0.00 0.00 +0.012 A ATOM 13 C LIG 1 -7.924 1.049 2.334 0.00 0.00 +0.024 A ATOM 14 C LIG 1 -7.289 -0.177 2.073 0.00 0.00 +0.030 A ATOM 15 C LIG 1 -7.968 -1.040 1.194 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -9.183 -0.695 0.589 0.00 0.00 +0.012 A BRANCH 11 22 ATOM 17 C LIG 1 -14.791 1.379 -2.239 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -14.229 0.572 -1.314 0.00 0.00 +0.098 A ATOM 19 N LIG 1 -12.980 0.885 -0.768 0.00 0.00 -0.287 N ATOM 20 C LIG 1 -12.267 2.022 -1.132 0.00 0.00 +0.140 A ATOM 21 N LIG 1 -11.095 2.072 -0.541 0.00 0.00 -0.226 NA ATOM 22 C LIG 1 -11.017 0.916 0.203 0.00 0.00 +0.112 A ATOM 23 C LIG 1 -12.871 2.902 -2.072 0.00 0.00 +0.047 A ATOM 24 C LIG 1 -12.210 0.196 0.168 0.00 0.00 +0.131 A ATOM 25 C LIG 1 -14.068 2.599 -2.604 0.00 0.00 +0.009 A BRANCH 17 28 ATOM 26 C LIG 1 -17.431 2.921 -1.616 0.00 0.00 +0.065 C ATOM 27 C LIG 1 -17.141 2.134 -2.851 0.00 0.00 +0.066 C ATOM 28 C LIG 1 -16.109 1.051 -2.890 0.00 0.00 +0.111 C ATOM 29 C LIG 1 -16.054 0.871 -4.401 0.00 0.00 +0.214 C ATOM 30 C LIG 1 -15.877 -0.581 -4.816 0.00 0.00 +0.056 C ATOM 31 O LIG 1 -17.322 1.351 -4.879 0.00 0.00 -0.390 OA ATOM 32 N LIG 1 -17.805 2.306 -3.951 0.00 0.00 -0.093 NA ENDBRANCH 17 28 BRANCH 24 33 ATOM 33 N LIG 1 -12.679 -0.934 0.797 0.00 0.00 -0.326 N ATOM 34 H LIG 1 -13.640 -1.218 0.618 0.00 0.00 +0.148 HD BRANCH 33 35 ATOM 35 C LIG 1 -12.283 -1.256 2.176 0.00 0.00 +0.072 C ATOM 36 C LIG 1 -12.973 -0.324 3.186 0.00 0.00 +0.022 C ATOM 37 C LIG 1 -14.142 -0.963 3.936 0.00 0.00 +0.002 C ATOM 38 C LIG 1 -14.946 -1.897 3.045 0.00 0.00 +0.000 C ATOM 39 C LIG 1 -14.098 -3.045 2.499 0.00 0.00 +0.002 C ATOM 40 C LIG 1 -12.600 -2.734 2.453 0.00 0.00 +0.022 C ENDBRANCH 33 35 ENDBRANCH 24 33 ENDBRANCH 11 22 ENDBRANCH 3 14 ENDBRANCH 2 7 ENDBRANCH 1 2 BRANCH 1 41 ATOM 41 O LIG 1 0.781 -0.054 0.297 0.00 0.00 -0.377 OA BRANCH 41 42 ATOM 42 C LIG 1 1.761 -0.566 -0.614 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 C LIG 1 2.513 0.597 -1.267 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 O LIG 1 3.274 1.409 -0.370 0.00 0.00 -0.375 OA BRANCH 44 45 ATOM 45 C LIG 1 4.294 0.752 0.382 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 C LIG 1 5.393 0.123 -0.475 0.00 0.00 +0.188 C BRANCH 46 47 ATOM 47 O LIG 1 6.402 -0.402 0.385 0.00 0.00 -0.375 OA BRANCH 47 48 ATOM 48 C LIG 1 7.596 -0.782 -0.310 0.00 0.00 +0.188 C BRANCH 48 49 ATOM 49 C LIG 1 7.421 -2.044 -1.166 0.00 0.00 +0.188 C BRANCH 49 50 ATOM 50 O LIG 1 6.751 -1.851 -2.417 0.00 0.00 -0.375 OA BRANCH 50 51 ATOM 51 C LIG 1 7.392 -0.982 -3.355 0.00 0.00 +0.188 C BRANCH 51 52 ATOM 52 C LIG 1 8.798 -1.423 -3.770 0.00 0.00 +0.188 C BRANCH 52 53 ATOM 53 O LIG 1 9.725 -1.046 -2.747 0.00 0.00 -0.375 OA BRANCH 53 54 ATOM 54 C LIG 1 11.068 -1.413 -3.072 0.00 0.00 +0.188 C BRANCH 54 55 ATOM 55 C LIG 1 12.001 -0.995 -1.930 0.00 0.00 +0.188 C BRANCH 55 56 ATOM 56 O LIG 1 11.935 0.397 -1.601 0.00 0.00 -0.376 OA BRANCH 56 57 ATOM 57 C LIG 1 12.337 1.267 -2.659 0.00 0.00 +0.178 C BRANCH 57 58 ATOM 58 C LIG 1 12.615 2.658 -2.080 0.00 0.00 +0.129 C BRANCH 58 59 ATOM 59 N LIG 1 13.739 2.635 -1.136 0.00 0.00 -0.341 N ATOM 60 H LIG 1 13.526 1.966 -0.379 0.00 0.00 +0.146 HD BRANCH 59 61 ATOM 61 C LIG 1 15.037 2.454 -1.612 0.00 0.00 +0.040 A ATOM 62 C LIG 1 15.985 1.744 -0.884 0.00 0.00 +0.070 A ATOM 63 C LIG 1 15.858 0.984 0.364 0.00 0.00 +0.256 C ATOM 64 N LIG 1 17.105 0.508 0.673 0.00 0.00 -0.222 N ATOM 65 C LIG 1 18.010 0.818 -0.304 0.00 0.00 +0.255 C ATOM 66 O LIG 1 19.189 0.524 -0.386 0.00 0.00 -0.270 OA ATOM 67 O LIG 1 14.814 0.800 0.964 0.00 0.00 -0.269 OA ATOM 68 C LIG 1 17.304 1.628 -1.292 0.00 0.00 +0.051 A ATOM 69 C LIG 1 17.778 2.219 -2.446 0.00 0.00 +0.014 A ATOM 70 C LIG 1 16.863 2.962 -3.189 0.00 0.00 +0.003 A ATOM 71 C LIG 1 15.520 3.088 -2.770 0.00 0.00 +0.024 A BRANCH 64 72 ATOM 72 C LIG 1 17.413 -0.387 1.778 0.00 0.00 +0.171 C ATOM 73 C LIG 1 16.900 -1.798 1.465 0.00 0.00 +0.240 C ATOM 74 O LIG 1 16.682 -2.217 0.331 0.00 0.00 -0.273 OA ATOM 75 N LIG 1 16.762 -2.633 2.554 0.00 0.00 -0.255 N ATOM 76 H LIG 1 16.449 -3.574 2.358 0.00 0.00 +0.158 HD ATOM 77 C LIG 1 16.897 -2.314 3.881 0.00 0.00 +0.219 C ATOM 78 O LIG 1 16.730 -3.153 4.763 0.00 0.00 -0.275 OA ATOM 79 C LIG 1 17.328 -0.899 4.202 0.00 0.00 +0.098 C ATOM 80 C LIG 1 16.867 0.074 3.128 0.00 0.00 +0.041 C ENDBRANCH 64 72 ENDBRANCH 59 61 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 28