REMARK Name = BDB044259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.645 0.268 1.059 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.709 1.139 1.281 0.00 0.00 +0.234 C ATOM 3 N LIG 1 0.365 1.191 1.585 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.021 2.018 2.015 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.245 0.138 0.814 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 2.467 2.443 1.627 0.00 0.00 +0.163 C BRANCH 6 8 ATOM 7 C LIG 1 4.689 2.094 0.517 0.00 0.00 +0.234 C ATOM 8 N LIG 1 3.916 2.232 1.652 0.00 0.00 -0.302 N ATOM 9 H LIG 1 4.306 1.922 2.533 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 4.253 2.207 -0.625 0.00 0.00 -0.274 OA BRANCH 7 13 ATOM 11 C LIG 1 6.982 0.336 -1.115 0.00 0.00 +0.237 C ATOM 12 N LIG 1 6.961 1.497 -0.375 0.00 0.00 -0.288 N ATOM 13 C LIG 1 6.176 1.805 0.823 0.00 0.00 +0.162 C ATOM 14 C LIG 1 6.860 3.055 1.397 0.00 0.00 +0.033 C ATOM 15 C LIG 1 7.390 3.760 0.154 0.00 0.00 +0.021 C ATOM 16 C LIG 1 7.828 2.605 -0.731 0.00 0.00 +0.109 C ATOM 17 O LIG 1 7.739 0.225 -2.089 0.00 0.00 -0.274 OA BRANCH 11 18 ATOM 18 C LIG 1 6.063 -0.842 -0.717 0.00 0.00 +0.163 C BRANCH 18 21 ATOM 19 C LIG 1 4.997 -3.320 -3.408 0.00 0.00 +0.109 C ATOM 20 C LIG 1 4.918 -2.554 -2.117 0.00 0.00 +0.211 C ATOM 21 N LIG 1 5.955 -1.693 -1.907 0.00 0.00 -0.304 N ATOM 22 H LIG 1 6.692 -1.589 -2.600 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 4.008 -2.723 -1.310 0.00 0.00 -0.276 OA ENDBRANCH 18 21 BRANCH 18 24 ATOM 24 C LIG 1 6.547 -1.635 0.512 0.00 0.00 +0.069 C BRANCH 24 25 ATOM 25 C LIG 1 8.013 -1.971 0.534 0.00 0.00 -0.019 A ATOM 26 C LIG 1 8.637 -3.177 0.081 0.00 0.00 +0.004 A ATOM 27 C LIG 1 10.012 -3.065 0.323 0.00 0.00 +0.056 A ATOM 28 C LIG 1 10.906 -4.097 -0.013 0.00 0.00 +0.027 A ATOM 29 C LIG 1 10.390 -5.264 -0.579 0.00 0.00 +0.002 A ATOM 30 C LIG 1 9.028 -5.400 -0.819 0.00 0.00 +0.001 A ATOM 31 N LIG 1 10.234 -1.821 0.899 0.00 0.00 -0.289 N ATOM 32 C LIG 1 11.478 -1.309 1.284 0.00 0.00 +0.348 C ATOM 33 O LIG 1 11.534 -0.202 1.809 0.00 0.00 -0.276 OA ATOM 34 C LIG 1 8.144 -4.364 -0.507 0.00 0.00 +0.010 A ATOM 35 C LIG 1 9.022 -1.172 1.036 0.00 0.00 +0.098 A ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 11 18 ENDBRANCH 7 13 ENDBRANCH 6 8 BRANCH 6 36 ATOM 36 C LIG 1 1.981 3.599 0.730 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 2.556 4.945 1.104 0.00 0.00 -0.045 A ATOM 38 C LIG 1 2.100 5.630 2.236 0.00 0.00 +0.004 A ATOM 39 C LIG 1 2.644 6.869 2.574 0.00 0.00 +0.000 A ATOM 40 C LIG 1 3.638 7.437 1.782 0.00 0.00 +0.000 A ATOM 41 C LIG 1 4.089 6.770 0.645 0.00 0.00 +0.000 A ATOM 42 C LIG 1 3.551 5.528 0.308 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 6 36 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 43 ATOM 43 C LIG 1 -1.996 0.742 1.636 0.00 0.00 +0.234 C ATOM 44 N LIG 1 -3.116 0.298 0.971 0.00 0.00 -0.302 N ATOM 45 H LIG 1 -3.016 -0.095 0.038 0.00 0.00 +0.150 HD ATOM 46 O LIG 1 -2.062 1.473 2.629 0.00 0.00 -0.274 OA BRANCH 44 47 ATOM 47 C LIG 1 -4.430 0.851 1.282 0.00 0.00 +0.163 C BRANCH 47 48 ATOM 48 C LIG 1 -5.531 0.032 0.576 0.00 0.00 +0.234 C ATOM 49 N LIG 1 -6.721 -0.025 1.277 0.00 0.00 -0.302 N ATOM 50 H LIG 1 -6.663 0.098 2.281 0.00 0.00 +0.150 HD ATOM 51 O LIG 1 -5.374 -0.475 -0.531 0.00 0.00 -0.274 OA BRANCH 49 52 ATOM 52 C LIG 1 -7.884 -0.771 0.777 0.00 0.00 +0.163 C BRANCH 52 53 ATOM 53 C LIG 1 -7.578 -2.298 0.804 0.00 0.00 +0.234 C ATOM 54 N LIG 1 -8.514 -3.125 0.214 0.00 0.00 -0.302 N ATOM 55 H LIG 1 -9.136 -2.730 -0.483 0.00 0.00 +0.150 HD ATOM 56 O LIG 1 -6.602 -2.761 1.395 0.00 0.00 -0.274 OA BRANCH 54 57 ATOM 57 C LIG 1 -8.168 -4.524 -0.062 0.00 0.00 +0.161 C BRANCH 57 58 ATOM 58 C LIG 1 -7.507 -4.446 -1.452 0.00 0.00 +0.231 C ATOM 59 O LIG 1 -8.112 -4.064 -2.454 0.00 0.00 -0.274 OA ATOM 60 N LIG 1 -6.174 -4.745 -1.506 0.00 0.00 -0.328 N ATOM 61 H LIG 1 -5.719 -4.533 -2.386 0.00 0.00 +0.145 HD ATOM 62 H LIG 1 -5.606 -4.618 -0.668 0.00 0.00 +0.145 HD ENDBRANCH 57 58 BRANCH 57 63 ATOM 63 C LIG 1 -9.430 -5.408 -0.100 0.00 0.00 +0.012 C ATOM 64 C LIG 1 -10.159 -5.404 1.251 0.00 0.00 +0.009 C ATOM 65 C LIG 1 -9.064 -6.847 -0.488 0.00 0.00 +0.009 C ENDBRANCH 57 63 ENDBRANCH 54 57 ENDBRANCH 52 53 BRANCH 52 66 ATOM 66 C LIG 1 -8.416 -0.260 -0.580 0.00 0.00 +0.067 C BRANCH 66 67 ATOM 67 C LIG 1 -8.635 1.238 -0.639 0.00 0.00 -0.045 A ATOM 68 C LIG 1 -7.846 2.031 -1.484 0.00 0.00 +0.004 A ATOM 69 C LIG 1 -8.037 3.412 -1.542 0.00 0.00 +0.000 A ATOM 70 C LIG 1 -9.011 4.015 -0.753 0.00 0.00 +0.000 A ATOM 71 C LIG 1 -9.796 3.237 0.094 0.00 0.00 +0.000 A ATOM 72 C LIG 1 -9.619 1.853 0.143 0.00 0.00 +0.004 A ENDBRANCH 66 67 ENDBRANCH 52 66 ENDBRANCH 49 52 ENDBRANCH 47 48 BRANCH 47 73 ATOM 73 C LIG 1 -4.590 2.356 0.947 0.00 0.00 +0.067 C BRANCH 73 74 ATOM 74 C LIG 1 -3.712 2.886 -0.170 0.00 0.00 -0.045 A ATOM 75 C LIG 1 -3.813 2.381 -1.472 0.00 0.00 +0.004 A ATOM 76 C LIG 1 -2.941 2.821 -2.471 0.00 0.00 +0.000 A ATOM 77 C LIG 1 -1.972 3.782 -2.181 0.00 0.00 +0.000 A ATOM 78 C LIG 1 -1.885 4.322 -0.898 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -2.750 3.874 0.102 0.00 0.00 +0.004 A ENDBRANCH 73 74 ENDBRANCH 47 73 ENDBRANCH 44 47 ENDBRANCH 1 43 BRANCH 1 80 ATOM 80 C LIG 1 -0.414 -1.216 1.392 0.00 0.00 +0.086 C BRANCH 80 81 ATOM 81 C LIG 1 -0.278 -2.017 0.141 0.00 0.00 +0.038 A ATOM 82 N LIG 1 0.913 -2.154 -0.538 0.00 0.00 -0.348 N ATOM 83 H LIG 1 1.826 -1.793 -0.261 0.00 0.00 +0.166 HD ATOM 84 C LIG 1 0.646 -2.869 -1.673 0.00 0.00 +0.196 A ATOM 85 N LIG 1 -0.625 -3.208 -1.752 0.00 0.00 -0.244 NA ATOM 86 C LIG 1 -1.206 -2.693 -0.623 0.00 0.00 +0.133 A ENDBRANCH 80 81 ENDBRANCH 1 80 TORSDOF 24