REMARK Name = BDB008772 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.022 -2.780 -2.997 0.00 0.00 +0.171 C ATOM 2 C LIG 1 -2.387 -2.180 -3.051 0.00 0.00 +0.232 C ATOM 3 O LIG 1 -3.384 -2.788 -3.429 0.00 0.00 -0.283 OA ATOM 4 C LIG 1 -2.486 -0.741 -2.718 0.00 0.00 +0.075 A ATOM 5 C LIG 1 -1.532 -0.168 -1.847 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -1.688 1.169 -1.382 0.00 0.00 +0.037 A ATOM 7 C LIG 1 -2.697 1.914 -2.086 0.00 0.00 +0.132 A ATOM 8 C LIG 1 -3.633 1.335 -2.951 0.00 0.00 +0.092 A ATOM 9 C LIG 1 -0.812 1.633 -0.291 0.00 0.00 +0.037 A ATOM 10 C LIG 1 0.189 0.740 0.199 0.00 0.00 +0.009 A ATOM 11 C LIG 1 1.137 1.180 1.155 0.00 0.00 +0.075 A ATOM 12 C LIG 1 1.093 2.460 1.705 0.00 0.00 +0.132 A ATOM 13 C LIG 1 0.066 3.302 1.358 0.00 0.00 +0.092 A ATOM 14 C LIG 1 2.226 0.271 1.574 0.00 0.00 +0.232 C ATOM 15 O LIG 1 3.212 0.717 2.154 0.00 0.00 -0.283 OA ATOM 16 C LIG 1 1.989 -1.187 1.384 0.00 0.00 +0.171 C ATOM 17 C LIG 1 0.962 -1.586 0.609 0.00 0.00 +0.010 C ATOM 18 C LIG 1 0.260 -0.590 -0.268 0.00 0.00 -0.001 A ATOM 19 C LIG 1 -0.879 2.884 0.416 0.00 0.00 +0.132 A ATOM 20 C LIG 1 -0.456 -0.965 -1.420 0.00 0.00 -0.001 A ATOM 21 C LIG 1 -3.552 -0.006 -3.232 0.00 0.00 +0.132 A ATOM 22 C LIG 1 -0.076 -2.124 -2.294 0.00 0.00 +0.010 C ENDROOT BRANCH 12 23 ATOM 23 O LIG 1 2.005 2.943 2.601 0.00 0.00 -0.506 OA ATOM 24 H LIG 1 2.752 2.303 2.647 0.00 0.00 +0.292 HD ENDBRANCH 12 23 BRANCH 16 25 ATOM 25 O LIG 1 2.687 -2.085 2.176 0.00 0.00 -0.491 OA ATOM 26 C LIG 1 4.070 -2.121 1.824 0.00 0.00 +0.277 C ENDBRANCH 16 25 BRANCH 1 28 ATOM 27 C LIG 1 -1.502 -4.260 -4.824 0.00 0.00 +0.277 C ATOM 28 O LIG 1 -0.675 -3.913 -3.719 0.00 0.00 -0.491 OA ENDBRANCH 1 28 BRANCH 19 29 ATOM 29 O LIG 1 -1.892 3.794 0.237 0.00 0.00 -0.494 OA ATOM 30 C LIG 1 -3.002 3.470 1.079 0.00 0.00 +0.277 C ENDBRANCH 19 29 BRANCH 21 31 ATOM 31 O LIG 1 -4.517 -0.531 -4.044 0.00 0.00 -0.506 OA ATOM 32 H LIG 1 -4.450 -1.512 -4.002 0.00 0.00 +0.292 HD ENDBRANCH 21 31 BRANCH 7 33 ATOM 33 O LIG 1 -2.834 3.277 -1.987 0.00 0.00 -0.494 OA ATOM 34 C LIG 1 -1.918 3.933 -2.866 0.00 0.00 +0.277 C ENDBRANCH 7 33 BRANCH 17 35 ATOM 35 C LIG 1 0.411 -3.010 0.739 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 C LIG 1 -1.058 -3.060 1.212 0.00 0.00 +0.178 C ATOM 37 C LIG 1 -1.474 -4.483 1.567 0.00 0.00 +0.052 C BRANCH 36 38 ATOM 38 O LIG 1 -1.178 -2.255 2.402 0.00 0.00 -0.458 OA BRANCH 38 39 ATOM 39 C LIG 1 -2.050 -1.219 2.347 0.00 0.00 +0.339 C ATOM 40 O LIG 1 -2.863 -1.005 1.462 0.00 0.00 -0.245 OA BRANCH 39 41 ATOM 41 C LIG 1 -1.848 -0.314 3.507 0.00 0.00 +0.059 A ATOM 42 C LIG 1 -0.711 -0.387 4.322 0.00 0.00 +0.015 A ATOM 43 C LIG 1 -0.537 0.528 5.363 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -1.496 1.513 5.595 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -2.632 1.589 4.790 0.00 0.00 +0.001 A ATOM 46 C LIG 1 -2.807 0.680 3.745 0.00 0.00 +0.015 A ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 36 38 ENDBRANCH 35 36 ENDBRANCH 17 35 BRANCH 22 47 ATOM 47 C LIG 1 1.398 -2.494 -2.461 0.00 0.00 +0.084 C BRANCH 47 48 ATOM 48 C LIG 1 2.146 -1.742 -3.590 0.00 0.00 +0.181 C ATOM 49 C LIG 1 1.629 -2.071 -4.986 0.00 0.00 +0.052 C BRANCH 48 50 ATOM 50 O LIG 1 2.058 -0.311 -3.445 0.00 0.00 -0.430 OA BRANCH 50 51 ATOM 51 C LIG 1 2.849 0.249 -2.493 0.00 0.00 +0.516 C ATOM 52 O LIG 1 3.551 -0.371 -1.708 0.00 0.00 -0.202 OA BRANCH 51 53 ATOM 53 O LIG 1 2.684 1.624 -2.567 0.00 0.00 -0.395 OA BRANCH 53 54 ATOM 54 C LIG 1 3.357 2.483 -1.677 0.00 0.00 +0.135 A ATOM 55 C LIG 1 2.655 3.629 -1.298 0.00 0.00 +0.050 A ATOM 56 C LIG 1 3.240 4.540 -0.419 0.00 0.00 +0.049 A ATOM 57 C LIG 1 4.526 4.301 0.056 0.00 0.00 +0.117 A ATOM 58 C LIG 1 5.241 3.179 -0.351 0.00 0.00 +0.049 A ATOM 59 C LIG 1 4.659 2.265 -1.230 0.00 0.00 +0.050 A BRANCH 57 60 ATOM 60 O LIG 1 5.129 5.155 0.930 0.00 0.00 -0.507 OA ATOM 61 H LIG 1 4.472 5.809 1.221 0.00 0.00 +0.292 HD ENDBRANCH 57 60 ENDBRANCH 53 54 ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 48 50 ENDBRANCH 47 48 ENDBRANCH 22 47 TORSDOF 18