REMARK Name = BDB044485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.321 1.474 1.906 0.00 0.00 +0.167 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.941 -0.665 1.850 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.120 -0.468 2.825 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.452 0.389 1.112 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.663 0.511 -0.092 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.839 -1.694 1.311 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.252 -1.087 1.095 0.00 0.00 +0.143 C BRANCH 7 8 ATOM 8 O LIG 1 3.656 -0.531 2.367 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 4.529 -0.106 2.208 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.291 -2.119 0.640 0.00 0.00 +0.129 C BRANCH 10 13 ATOM 11 N LIG 1 6.402 -2.119 -0.564 0.00 0.00 -0.304 N ATOM 12 H LIG 1 5.889 -2.709 -1.210 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 5.618 -1.445 0.353 0.00 0.00 +0.216 C ATOM 14 O LIG 1 5.969 -0.410 0.913 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.530 -1.411 -1.170 0.00 0.00 +0.162 C BRANCH 15 16 ATOM 16 C LIG 1 6.951 -0.524 -2.296 0.00 0.00 +0.234 C ATOM 17 N LIG 1 7.743 0.543 -2.654 0.00 0.00 -0.308 N ATOM 18 H LIG 1 8.477 0.822 -2.015 0.00 0.00 +0.149 HD ATOM 19 O LIG 1 5.872 -0.773 -2.830 0.00 0.00 -0.274 OA BRANCH 17 20 ATOM 20 C LIG 1 7.181 1.637 -3.431 0.00 0.00 +0.159 C BRANCH 20 21 ATOM 21 C LIG 1 6.591 2.685 -2.512 0.00 0.00 +0.058 A ATOM 22 N LIG 1 7.398 3.721 -2.158 0.00 0.00 -0.258 NA ATOM 23 C LIG 1 6.910 4.607 -1.260 0.00 0.00 +0.111 A ATOM 24 C LIG 1 5.657 4.505 -0.676 0.00 0.00 +0.020 A ATOM 25 C LIG 1 4.852 3.430 -1.034 0.00 0.00 +0.003 A ATOM 26 C LIG 1 5.318 2.508 -1.968 0.00 0.00 +0.025 A ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 15 16 BRANCH 15 27 ATOM 27 C LIG 1 8.633 -2.357 -1.701 0.00 0.00 +0.015 C ATOM 28 C LIG 1 9.382 -2.991 -0.523 0.00 0.00 +0.010 C BRANCH 27 30 ATOM 29 C LIG 1 9.179 -4.202 -3.397 0.00 0.00 +0.004 C ATOM 30 C LIG 1 8.086 -3.433 -2.666 0.00 0.00 +0.002 C ENDBRANCH 27 30 ENDBRANCH 15 27 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 31 ATOM 31 C LIG 1 1.268 -2.429 0.080 0.00 0.00 +0.028 C BRANCH 31 32 ATOM 32 C LIG 1 -0.187 -2.932 0.216 0.00 0.00 -0.015 C ATOM 33 C LIG 1 -0.611 -3.630 -1.081 0.00 0.00 +0.007 C ATOM 34 C LIG 1 -0.373 -3.880 1.401 0.00 0.00 +0.007 C ENDBRANCH 31 32 ENDBRANCH 6 31 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 35 ATOM 35 N LIG 1 -1.235 0.871 2.927 0.00 0.00 -0.291 N ATOM 36 C LIG 1 -2.449 0.271 2.569 0.00 0.00 +0.237 C ATOM 37 O LIG 1 -2.995 -0.558 3.310 0.00 0.00 -0.274 OA ATOM 38 C LIG 1 -0.727 0.496 4.243 0.00 0.00 +0.133 C BRANCH 36 39 ATOM 39 C LIG 1 -3.145 0.687 1.251 0.00 0.00 +0.163 C BRANCH 39 40 ATOM 40 N LIG 1 -4.155 -0.328 0.947 0.00 0.00 -0.302 N ATOM 41 H LIG 1 -4.515 -0.847 1.744 0.00 0.00 +0.150 HD ATOM 42 C LIG 1 -4.670 -0.502 -0.317 0.00 0.00 +0.234 C ATOM 43 O LIG 1 -4.295 0.174 -1.272 0.00 0.00 -0.274 OA BRANCH 42 44 ATOM 44 C LIG 1 -5.735 -1.616 -0.411 0.00 0.00 +0.165 C ATOM 45 N LIG 1 -6.306 -1.718 -1.750 0.00 0.00 -0.256 N ATOM 46 C LIG 1 -7.256 -0.888 -2.280 0.00 0.00 +0.404 C ATOM 47 O LIG 1 -7.743 -1.052 -3.391 0.00 0.00 -0.226 OA ATOM 48 C LIG 1 -5.799 -2.863 -2.474 0.00 0.00 +0.112 C ATOM 49 C LIG 1 -4.679 -3.405 -1.598 0.00 0.00 +0.021 C ATOM 50 C LIG 1 -5.107 -2.995 -0.190 0.00 0.00 +0.033 C BRANCH 46 51 ATOM 51 O LIG 1 -7.596 0.108 -1.421 0.00 0.00 -0.445 OA BRANCH 51 52 ATOM 52 C LIG 1 -8.571 1.110 -1.805 0.00 0.00 +0.107 C ATOM 53 C LIG 1 -9.951 0.482 -2.033 0.00 0.00 +0.055 C ATOM 54 C LIG 1 -8.662 2.057 -0.600 0.00 0.00 +0.055 C ATOM 55 C LIG 1 -8.099 1.918 -3.019 0.00 0.00 +0.055 C ENDBRANCH 51 52 ENDBRANCH 46 51 ENDBRANCH 42 44 ENDBRANCH 39 40 BRANCH 39 56 ATOM 56 C LIG 1 -3.746 2.105 1.344 0.00 0.00 +0.067 C BRANCH 56 57 ATOM 57 C LIG 1 -4.737 2.303 2.473 0.00 0.00 -0.045 A ATOM 58 C LIG 1 -4.325 2.868 3.689 0.00 0.00 +0.004 A ATOM 59 C LIG 1 -5.235 3.031 4.735 0.00 0.00 +0.000 A ATOM 60 C LIG 1 -6.561 2.635 4.577 0.00 0.00 +0.000 A ATOM 61 C LIG 1 -6.981 2.073 3.373 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -6.073 1.909 2.326 0.00 0.00 +0.004 A ENDBRANCH 56 57 ENDBRANCH 39 56 ENDBRANCH 36 39 ENDBRANCH 1 35 BRANCH 1 63 ATOM 63 C LIG 1 0.659 2.515 2.471 0.00 0.00 +0.089 C BRANCH 63 64 ATOM 64 C LIG 1 1.062 3.599 1.518 0.00 0.00 +0.061 A ATOM 65 N LIG 1 1.756 4.691 1.999 0.00 0.00 -0.241 NA ATOM 66 C LIG 1 1.938 5.485 0.970 0.00 0.00 +0.196 A ATOM 67 N LIG 1 1.400 4.958 -0.166 0.00 0.00 -0.351 N ATOM 68 H LIG 1 1.412 5.381 -1.084 0.00 0.00 +0.166 HD ATOM 69 C LIG 1 0.846 3.750 0.164 0.00 0.00 +0.107 A ENDBRANCH 63 64 ENDBRANCH 1 63 TORSDOF 24