REMARK Name = BDB055245 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.348 -0.741 -0.485 0.00 0.00 -0.302 N ATOM 2 H LIG 1 0.261 -1.642 -0.024 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.578 -0.311 -0.918 0.00 0.00 +0.234 C ATOM 4 O LIG 1 1.708 0.645 -1.685 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.785 -1.095 -0.371 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 3.973 -0.605 -1.066 0.00 0.00 -0.302 N ATOM 7 H LIG 1 3.884 0.310 -1.498 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 5.163 -1.290 -1.098 0.00 0.00 +0.234 C ATOM 9 O LIG 1 5.322 -2.368 -0.533 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 6.271 -0.569 -1.892 0.00 0.00 +0.162 C ATOM 11 N LIG 1 7.561 -1.268 -1.880 0.00 0.00 -0.288 N ATOM 12 C LIG 1 8.416 -1.472 -0.824 0.00 0.00 +0.237 C ATOM 13 O LIG 1 9.460 -2.130 -0.965 0.00 0.00 -0.274 OA ATOM 14 C LIG 1 7.929 -1.699 -3.216 0.00 0.00 +0.109 C ATOM 15 C LIG 1 7.183 -0.740 -4.123 0.00 0.00 +0.021 C ATOM 16 C LIG 1 5.875 -0.520 -3.378 0.00 0.00 +0.033 C BRANCH 12 17 ATOM 17 C LIG 1 8.105 -0.863 0.565 0.00 0.00 +0.165 C BRANCH 17 18 ATOM 18 N LIG 1 8.998 -1.548 1.519 0.00 0.00 -0.304 N ATOM 19 H LIG 1 9.539 -2.314 1.122 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 8.737 -1.560 2.866 0.00 0.00 +0.211 C ATOM 21 O LIG 1 7.849 -0.896 3.390 0.00 0.00 -0.276 OA ATOM 22 C LIG 1 9.639 -2.464 3.662 0.00 0.00 +0.109 C ENDBRANCH 17 18 BRANCH 17 23 ATOM 23 C LIG 1 8.275 0.666 0.631 0.00 0.00 +0.086 C BRANCH 23 24 ATOM 24 C LIG 1 9.480 1.222 -0.058 0.00 0.00 +0.038 A ATOM 25 N LIG 1 10.711 0.612 -0.083 0.00 0.00 -0.348 N ATOM 26 H LIG 1 10.942 -0.288 0.319 0.00 0.00 +0.166 HD ATOM 27 C LIG 1 11.550 1.402 -0.814 0.00 0.00 +0.196 A ATOM 28 N LIG 1 10.946 2.489 -1.234 0.00 0.00 -0.244 NA ATOM 29 C LIG 1 9.663 2.392 -0.766 0.00 0.00 +0.133 A ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 12 17 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 30 ATOM 30 C LIG 1 2.893 -1.021 1.164 0.00 0.00 +0.067 C BRANCH 30 31 ATOM 31 C LIG 1 3.414 0.288 1.720 0.00 0.00 -0.045 A ATOM 32 C LIG 1 2.666 1.470 1.641 0.00 0.00 +0.004 A ATOM 33 C LIG 1 3.174 2.666 2.155 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.427 2.691 2.764 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.171 1.520 2.865 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.668 0.326 2.348 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 5 30 ENDBRANCH 3 5 BRANCH 1 37 ATOM 37 C LIG 1 -0.886 -0.155 -0.996 0.00 0.00 +0.165 C BRANCH 37 40 ATOM 38 N LIG 1 -2.977 0.559 0.065 0.00 0.00 -0.308 N ATOM 39 H LIG 1 -2.982 1.264 -0.664 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 -2.022 -0.431 0.002 0.00 0.00 +0.234 C ATOM 41 O LIG 1 -2.080 -1.476 0.651 0.00 0.00 -0.274 OA BRANCH 38 42 ATOM 42 C LIG 1 -4.230 0.398 0.804 0.00 0.00 +0.102 C BRANCH 42 43 ATOM 43 C LIG 1 -5.413 0.856 -0.100 0.00 0.00 +0.143 C BRANCH 43 44 ATOM 44 O LIG 1 -5.171 0.376 -1.438 0.00 0.00 -0.389 OA ATOM 45 H LIG 1 -5.886 0.755 -1.994 0.00 0.00 +0.210 HD ENDBRANCH 43 44 BRANCH 43 46 ATOM 46 C LIG 1 -6.766 0.323 0.383 0.00 0.00 +0.129 C BRANCH 46 49 ATOM 47 N LIG 1 -9.148 0.648 0.091 0.00 0.00 -0.304 N ATOM 48 H LIG 1 -9.194 0.434 1.083 0.00 0.00 +0.149 HD ATOM 49 C LIG 1 -7.901 0.926 -0.420 0.00 0.00 +0.216 C ATOM 50 O LIG 1 -7.719 1.567 -1.452 0.00 0.00 -0.276 OA BRANCH 47 51 ATOM 51 C LIG 1 -10.330 1.328 -0.443 0.00 0.00 +0.161 C BRANCH 51 52 ATOM 52 C LIG 1 -10.451 2.626 0.385 0.00 0.00 +0.231 C ATOM 53 O LIG 1 -10.167 2.690 1.579 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 -10.933 3.719 -0.276 0.00 0.00 -0.328 N ATOM 55 H LIG 1 -10.853 3.786 -1.283 0.00 0.00 +0.145 HD ATOM 56 H LIG 1 -10.912 4.590 0.240 0.00 0.00 +0.145 HD ENDBRANCH 51 52 BRANCH 51 57 ATOM 57 C LIG 1 -11.596 0.452 -0.301 0.00 0.00 +0.015 C ATOM 58 C LIG 1 -12.833 1.140 -0.892 0.00 0.00 +0.010 C BRANCH 57 60 ATOM 59 C LIG 1 -11.089 -0.988 -2.395 0.00 0.00 +0.004 C ATOM 60 C LIG 1 -11.423 -0.960 -0.909 0.00 0.00 +0.002 C ENDBRANCH 57 60 ENDBRANCH 51 57 ENDBRANCH 47 51 ENDBRANCH 46 49 ENDBRANCH 43 46 ENDBRANCH 42 43 BRANCH 42 61 ATOM 61 C LIG 1 -4.206 1.183 2.136 0.00 0.00 +0.028 C BRANCH 61 62 ATOM 62 C LIG 1 -3.134 0.723 3.150 0.00 0.00 -0.015 C ATOM 63 C LIG 1 -3.644 0.930 4.582 0.00 0.00 +0.007 C ATOM 64 C LIG 1 -1.814 1.483 2.988 0.00 0.00 +0.007 C ENDBRANCH 61 62 ENDBRANCH 42 61 ENDBRANCH 38 42 ENDBRANCH 37 40 BRANCH 37 65 ATOM 65 C LIG 1 -1.275 -0.677 -2.392 0.00 0.00 +0.086 C BRANCH 65 66 ATOM 66 C LIG 1 -1.174 -2.163 -2.542 0.00 0.00 +0.038 A ATOM 67 N LIG 1 -1.912 -3.063 -1.810 0.00 0.00 -0.348 N ATOM 68 H LIG 1 -2.570 -2.848 -1.068 0.00 0.00 +0.166 HD ATOM 69 C LIG 1 -1.532 -4.317 -2.193 0.00 0.00 +0.196 A ATOM 70 N LIG 1 -0.617 -4.277 -3.133 0.00 0.00 -0.244 NA ATOM 71 C LIG 1 -0.391 -2.946 -3.364 0.00 0.00 +0.133 A ENDBRANCH 65 66 ENDBRANCH 37 65 ENDBRANCH 1 37 TORSDOF 24