REMARK Name = BDB044496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.880 -0.058 1.188 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -2.447 0.556 1.765 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -2.623 -0.956 0.462 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -2.235 -1.501 -0.569 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -4.020 -1.239 1.048 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -4.983 -0.969 -0.019 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -4.954 -1.589 -0.818 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.428 0.327 -0.215 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -5.062 1.241 0.525 0.00 0.00 -0.273 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.373 0.555 -1.437 0.00 0.00 +0.115 C ATOM 11 C LIG 1 -7.466 -0.531 -1.475 0.00 0.00 +0.042 C BRANCH 10 12 ATOM 12 N LIG 1 -6.950 1.907 -1.303 0.00 0.00 -0.267 N ATOM 13 H LIG 1 -6.305 2.676 -1.439 0.00 0.00 +0.153 HD ATOM 14 C LIG 1 -7.888 2.249 -0.374 0.00 0.00 +0.402 C ATOM 15 O LIG 1 -8.576 1.476 0.269 0.00 0.00 -0.226 OA BRANCH 14 16 ATOM 16 O LIG 1 -7.904 3.599 -0.278 0.00 0.00 -0.445 OA BRANCH 16 17 ATOM 17 C LIG 1 -8.755 4.262 0.691 0.00 0.00 +0.107 C ATOM 18 C LIG 1 -8.361 3.882 2.123 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -10.239 3.994 0.413 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -8.480 5.760 0.488 0.00 0.00 +0.055 C ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 10 12 BRANCH 10 21 ATOM 21 C LIG 1 -5.561 0.448 -2.764 0.00 0.00 +0.070 C BRANCH 21 22 ATOM 22 C LIG 1 -4.550 1.544 -3.025 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -4.929 2.708 -3.710 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -4.008 3.734 -3.930 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -2.700 3.606 -3.476 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -2.305 2.446 -2.814 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -3.224 1.420 -2.591 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 10 21 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 28 ATOM 28 C LIG 1 -4.096 -2.696 1.524 0.00 0.00 +0.067 C BRANCH 28 29 ATOM 29 C LIG 1 -3.256 -2.930 2.758 0.00 0.00 -0.045 A ATOM 30 C LIG 1 -1.967 -3.469 2.653 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -1.171 -3.626 3.788 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -1.656 -3.243 5.038 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -2.939 -2.712 5.154 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -3.737 -2.557 4.021 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 5 28 ENDBRANCH 3 5 BRANCH 1 35 ATOM 35 C LIG 1 -0.553 0.493 0.840 0.00 0.00 +0.102 C BRANCH 35 36 ATOM 36 C LIG 1 0.465 -0.563 0.298 0.00 0.00 +0.143 C BRANCH 36 37 ATOM 37 O LIG 1 0.165 -0.805 -1.095 0.00 0.00 -0.389 OA ATOM 38 H LIG 1 -0.738 -1.190 -1.112 0.00 0.00 +0.210 HD ENDBRANCH 36 37 BRANCH 36 39 ATOM 39 C LIG 1 1.929 -0.130 0.318 0.00 0.00 +0.129 C BRANCH 39 42 ATOM 40 N LIG 1 2.945 -1.826 -1.105 0.00 0.00 -0.304 N ATOM 41 H LIG 1 2.584 -1.226 -1.843 0.00 0.00 +0.149 HD ATOM 42 C LIG 1 2.846 -1.328 0.174 0.00 0.00 +0.216 C ATOM 43 O LIG 1 3.448 -1.808 1.132 0.00 0.00 -0.276 OA BRANCH 40 44 ATOM 44 C LIG 1 4.036 -2.720 -1.454 0.00 0.00 +0.156 C ATOM 45 C LIG 1 3.678 -3.588 -2.650 0.00 0.00 +0.038 C BRANCH 44 48 ATOM 46 N LIG 1 6.482 -2.447 -1.486 0.00 0.00 -0.308 N ATOM 47 H LIG 1 6.492 -3.408 -1.171 0.00 0.00 +0.149 HD ATOM 48 C LIG 1 5.270 -1.861 -1.790 0.00 0.00 +0.233 C ATOM 49 O LIG 1 5.189 -0.755 -2.326 0.00 0.00 -0.274 OA BRANCH 46 50 ATOM 50 C LIG 1 7.755 -1.765 -1.731 0.00 0.00 +0.102 C BRANCH 50 51 ATOM 51 C LIG 1 8.204 -1.992 -3.211 0.00 0.00 +0.145 C BRANCH 51 52 ATOM 52 O LIG 1 7.173 -1.642 -4.146 0.00 0.00 -0.389 OA ATOM 53 H LIG 1 6.626 -0.936 -3.737 0.00 0.00 +0.210 HD ENDBRANCH 51 52 BRANCH 51 54 ATOM 54 C LIG 1 9.493 -1.281 -3.632 0.00 0.00 +0.153 C BRANCH 54 55 ATOM 55 C LIG 1 9.523 0.165 -3.206 0.00 0.00 +0.309 C ATOM 56 O LIG 1 8.605 0.959 -3.351 0.00 0.00 -0.251 OA BRANCH 55 58 ATOM 57 C LIG 1 10.832 1.810 -2.174 0.00 0.00 +0.280 C ATOM 58 O LIG 1 10.719 0.456 -2.617 0.00 0.00 -0.468 OA ENDBRANCH 55 58 ENDBRANCH 54 55 ENDBRANCH 51 54 ENDBRANCH 50 51 BRANCH 50 59 ATOM 59 C LIG 1 8.821 -2.242 -0.721 0.00 0.00 +0.028 C BRANCH 59 60 ATOM 60 C LIG 1 8.647 -1.793 0.749 0.00 0.00 -0.015 C ATOM 61 C LIG 1 7.430 -2.398 1.444 0.00 0.00 +0.007 C ATOM 62 C LIG 1 8.647 -0.271 0.898 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 50 59 ENDBRANCH 46 50 ENDBRANCH 44 48 ENDBRANCH 40 44 ENDBRANCH 39 42 ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 63 ATOM 63 C LIG 1 -0.090 1.362 2.040 0.00 0.00 +0.028 C BRANCH 63 64 ATOM 64 C LIG 1 -0.098 0.710 3.446 0.00 0.00 -0.015 C ATOM 65 C LIG 1 0.945 -0.385 3.641 0.00 0.00 +0.007 C ATOM 66 C LIG 1 0.117 1.796 4.507 0.00 0.00 +0.007 C ENDBRANCH 63 64 ENDBRANCH 35 63 ENDBRANCH 1 35 TORSDOF 27