REMARK Name = BDB044247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.480 0.090 0.343 0.00 0.00 -0.302 N ATOM 2 H LIG 1 -0.544 -0.924 0.235 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 0.725 0.715 0.526 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.792 1.942 0.605 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.001 -0.165 0.439 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 3.042 0.414 1.285 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.975 0.493 0.897 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 2.959 0.417 2.659 0.00 0.00 +0.234 C ATOM 9 O LIG 1 1.947 0.065 3.257 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 4.163 1.063 3.376 0.00 0.00 +0.162 C ATOM 11 N LIG 1 5.382 1.048 2.553 0.00 0.00 -0.288 N ATOM 12 C LIG 1 6.213 -0.060 2.570 0.00 0.00 +0.237 C ATOM 13 O LIG 1 5.891 -1.095 3.160 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 5.776 2.393 2.175 0.00 0.00 +0.109 C ATOM 15 C LIG 1 4.545 3.244 2.448 0.00 0.00 +0.021 C ATOM 16 C LIG 1 3.902 2.545 3.638 0.00 0.00 +0.033 C BRANCH 12 17 ATOM 17 C LIG 1 7.520 0.019 1.753 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 N LIG 1 8.477 -0.893 2.385 0.00 0.00 -0.304 N ATOM 19 H LIG 1 8.180 -1.862 2.419 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 9.261 -0.448 3.426 0.00 0.00 +0.211 C ATOM 21 O LIG 1 9.312 0.725 3.781 0.00 0.00 -0.276 OA ATOM 22 C LIG 1 10.059 -1.525 4.106 0.00 0.00 +0.109 C ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 7.212 -0.358 0.295 0.00 0.00 +0.069 C BRANCH 23 24 ATOM 24 C LIG 1 8.405 -0.276 -0.605 0.00 0.00 -0.020 A ATOM 25 C LIG 1 8.968 0.904 -1.194 0.00 0.00 +0.003 A ATOM 26 C LIG 1 10.086 0.513 -1.928 0.00 0.00 +0.047 A ATOM 27 C LIG 1 10.888 1.422 -2.633 0.00 0.00 +0.026 A ATOM 28 C LIG 1 10.543 2.774 -2.569 0.00 0.00 +0.002 A ATOM 29 C LIG 1 9.434 3.197 -1.843 0.00 0.00 +0.001 A ATOM 30 N LIG 1 10.193 -0.855 -1.806 0.00 0.00 -0.360 N ATOM 31 H LIG 1 10.914 -1.410 -2.243 0.00 0.00 +0.165 HD ATOM 32 C LIG 1 8.637 2.275 -1.157 0.00 0.00 +0.010 A ATOM 33 C LIG 1 9.185 -1.339 -1.015 0.00 0.00 +0.087 A ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 12 17 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 34 ATOM 34 C LIG 1 1.817 -1.675 0.649 0.00 0.00 +0.067 C BRANCH 34 35 ATOM 35 C LIG 1 3.072 -2.469 0.355 0.00 0.00 -0.045 A ATOM 36 C LIG 1 3.768 -3.099 1.390 0.00 0.00 +0.004 A ATOM 37 C LIG 1 4.911 -3.851 1.118 0.00 0.00 +0.000 A ATOM 38 C LIG 1 5.367 -3.971 -0.191 0.00 0.00 +0.000 A ATOM 39 C LIG 1 4.685 -3.346 -1.233 0.00 0.00 +0.000 A ATOM 40 C LIG 1 3.538 -2.598 -0.961 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 5 34 ENDBRANCH 3 5 BRANCH 1 41 ATOM 41 C LIG 1 -1.744 0.793 0.138 0.00 0.00 +0.165 C BRANCH 41 44 ATOM 42 N LIG 1 -4.119 0.176 -0.121 0.00 0.00 -0.308 N ATOM 43 H LIG 1 -4.303 1.161 0.057 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -2.834 -0.298 0.024 0.00 0.00 +0.234 C ATOM 45 O LIG 1 -2.555 -1.500 0.069 0.00 0.00 -0.274 OA BRANCH 42 46 ATOM 46 C LIG 1 -5.287 -0.670 -0.387 0.00 0.00 +0.102 C BRANCH 46 47 ATOM 47 C LIG 1 -5.604 -1.625 0.801 0.00 0.00 +0.143 C BRANCH 47 48 ATOM 48 O LIG 1 -4.971 -2.897 0.616 0.00 0.00 -0.389 OA ATOM 49 H LIG 1 -4.078 -2.844 1.044 0.00 0.00 +0.210 HD ENDBRANCH 47 48 BRANCH 47 50 ATOM 50 C LIG 1 -7.105 -1.893 0.952 0.00 0.00 +0.129 C BRANCH 50 53 ATOM 51 N LIG 1 -9.220 -0.767 1.197 0.00 0.00 -0.304 N ATOM 52 H LIG 1 -9.630 -1.695 1.097 0.00 0.00 +0.149 HD ATOM 53 C LIG 1 -7.864 -0.636 1.314 0.00 0.00 +0.216 C ATOM 54 O LIG 1 -7.327 0.418 1.649 0.00 0.00 -0.276 OA BRANCH 51 55 ATOM 55 C LIG 1 -10.151 0.338 1.393 0.00 0.00 +0.161 C BRANCH 55 56 ATOM 56 C LIG 1 -11.421 -0.219 2.069 0.00 0.00 +0.231 C ATOM 57 O LIG 1 -11.652 -1.421 2.179 0.00 0.00 -0.274 OA ATOM 58 N LIG 1 -12.313 0.703 2.531 0.00 0.00 -0.328 N ATOM 59 H LIG 1 -12.096 1.690 2.590 0.00 0.00 +0.145 HD ATOM 60 H LIG 1 -13.097 0.354 3.064 0.00 0.00 +0.145 HD ENDBRANCH 55 56 BRANCH 55 61 ATOM 61 C LIG 1 -10.482 1.072 0.064 0.00 0.00 +0.015 C ATOM 62 C LIG 1 -9.305 1.952 -0.384 0.00 0.00 +0.010 C BRANCH 61 64 ATOM 63 C LIG 1 -11.327 0.784 -2.347 0.00 0.00 +0.004 C ATOM 64 C LIG 1 -10.913 0.093 -1.056 0.00 0.00 +0.002 C ENDBRANCH 61 64 ENDBRANCH 55 61 ENDBRANCH 51 55 ENDBRANCH 50 53 ENDBRANCH 47 50 ENDBRANCH 46 47 BRANCH 46 65 ATOM 65 C LIG 1 -5.178 -1.397 -1.751 0.00 0.00 +0.028 C BRANCH 65 66 ATOM 66 C LIG 1 -5.008 -0.465 -2.962 0.00 0.00 -0.015 C ATOM 67 C LIG 1 -6.226 0.432 -3.185 0.00 0.00 +0.007 C ATOM 68 C LIG 1 -4.723 -1.281 -4.226 0.00 0.00 +0.007 C ENDBRANCH 65 66 ENDBRANCH 46 65 ENDBRANCH 42 46 ENDBRANCH 41 44 BRANCH 41 69 ATOM 69 C LIG 1 -1.741 1.731 -1.090 0.00 0.00 +0.086 C BRANCH 69 70 ATOM 70 C LIG 1 -0.884 1.264 -2.220 0.00 0.00 +0.038 A ATOM 71 N LIG 1 0.326 1.854 -2.507 0.00 0.00 -0.348 N ATOM 72 H LIG 1 0.751 2.620 -2.002 0.00 0.00 +0.166 HD ATOM 73 C LIG 1 0.883 1.160 -3.544 0.00 0.00 +0.196 A ATOM 74 N LIG 1 0.110 0.170 -3.933 0.00 0.00 -0.244 NA ATOM 75 C LIG 1 -0.998 0.227 -3.124 0.00 0.00 +0.133 A ENDBRANCH 69 70 ENDBRANCH 41 69 ENDBRANCH 1 41 TORSDOF 24