REMARK Name = BDB004261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.359 -2.502 0.512 0.00 0.00 +0.004 C ATOM 2 C LIG 1 -0.758 -1.698 -0.201 0.00 0.00 +0.011 C ATOM 3 C LIG 1 -1.734 -2.885 0.089 0.00 0.00 -0.026 C ATOM 4 C LIG 1 -2.657 -3.233 -1.079 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -3.693 -2.119 -1.288 0.00 0.00 +0.107 C ATOM 6 N LIG 1 -4.024 -1.451 -0.018 0.00 0.00 -0.315 N ATOM 7 C LIG 1 -3.975 -2.317 1.158 0.00 0.00 +0.107 C ATOM 8 C LIG 1 -2.526 -2.759 1.406 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -0.461 -3.779 0.196 0.00 0.00 +0.011 C ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -5.091 -0.549 -0.103 0.00 0.00 +0.121 A ATOM 11 N LIG 1 -5.795 -0.458 -1.251 0.00 0.00 -0.240 NA ATOM 12 C LIG 1 -6.812 0.433 -1.328 0.00 0.00 +0.117 A ATOM 13 C LIG 1 -7.183 1.302 -0.308 0.00 0.00 -0.021 A ATOM 14 C LIG 1 -6.436 1.218 0.866 0.00 0.00 +0.009 A ATOM 15 C LIG 1 -5.390 0.298 0.963 0.00 0.00 +0.044 A BRANCH 13 16 ATOM 16 C LIG 1 -8.342 2.269 -0.508 0.00 0.00 +0.065 C ATOM 17 C LIG 1 -9.721 1.759 -0.017 0.00 0.00 +0.068 C ATOM 18 C LIG 1 -9.806 1.927 1.503 0.00 0.00 +0.238 C ATOM 19 O LIG 1 -9.711 3.299 1.904 0.00 0.00 -0.491 OA ATOM 20 C LIG 1 -8.762 4.047 1.261 0.00 0.00 +0.128 A ATOM 21 C LIG 1 -8.517 5.306 1.809 0.00 0.00 +0.091 A ATOM 22 C LIG 1 -7.579 6.147 1.222 0.00 0.00 +0.120 A ATOM 23 C LIG 1 -6.881 5.753 0.086 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -7.132 4.497 -0.470 0.00 0.00 +0.011 A ATOM 25 C LIG 1 -8.079 3.634 0.109 0.00 0.00 +0.003 A BRANCH 17 26 ATOM 26 C LIG 1 -10.108 0.386 -0.539 0.00 0.00 -0.040 A ATOM 27 C LIG 1 -10.790 0.289 -1.764 0.00 0.00 +0.004 A ATOM 28 C LIG 1 -11.150 -0.954 -2.287 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -10.828 -2.119 -1.597 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -10.146 -2.041 -0.385 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -9.789 -0.798 0.141 0.00 0.00 +0.004 A ENDBRANCH 17 26 BRANCH 22 32 ATOM 32 O LIG 1 -7.367 7.365 1.797 0.00 0.00 -0.507 OA ATOM 33 H LIG 1 -6.705 7.846 1.274 0.00 0.00 +0.292 HD ENDBRANCH 22 32 ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 1 34 ATOM 34 C LIG 1 1.746 -2.381 -0.117 0.00 0.00 +0.088 C BRANCH 34 45 ATOM 35 C LIG 1 9.976 1.606 -0.375 0.00 0.00 +0.076 C ATOM 36 C LIG 1 9.423 1.741 1.034 0.00 0.00 +0.168 C ATOM 37 O LIG 1 9.802 2.528 1.883 0.00 0.00 -0.292 OA ATOM 38 C LIG 1 8.323 0.810 1.225 0.00 0.00 +0.024 A ATOM 39 C LIG 1 7.584 0.574 2.365 0.00 0.00 +0.014 A ATOM 40 C LIG 1 6.557 -0.374 2.290 0.00 0.00 +0.027 A ATOM 41 C LIG 1 6.261 -1.066 1.092 0.00 0.00 +0.073 A ATOM 42 N LIG 1 5.222 -2.017 1.017 0.00 0.00 -0.318 N ATOM 43 C LIG 1 4.835 -2.303 -0.386 0.00 0.00 +0.125 C ATOM 44 C LIG 1 3.879 -3.519 -0.453 0.00 0.00 +0.110 C ATOM 45 N LIG 1 2.669 -3.407 0.399 0.00 0.00 -0.299 NA ATOM 46 C LIG 1 3.123 -3.136 1.784 0.00 0.00 +0.103 C ATOM 47 C LIG 1 6.102 -2.579 -1.196 0.00 0.00 +0.252 C ATOM 48 O LIG 1 6.932 -1.413 -1.262 0.00 0.00 -0.488 OA ATOM 49 C LIG 1 4.094 -1.941 1.964 0.00 0.00 +0.121 C ATOM 50 C LIG 1 7.084 -0.802 -0.039 0.00 0.00 +0.145 A ATOM 51 C LIG 1 8.096 0.146 0.034 0.00 0.00 +0.007 A ATOM 52 C LIG 1 9.023 0.587 -1.054 0.00 0.00 +0.051 C BRANCH 35 59 ATOM 53 O LIG 1 13.662 4.385 -1.648 0.00 0.00 -0.275 OA ATOM 54 C LIG 1 12.906 3.478 -1.309 0.00 0.00 +0.219 C ATOM 55 N LIG 1 12.630 3.240 0.011 0.00 0.00 -0.256 N ATOM 56 H LIG 1 13.211 3.783 0.637 0.00 0.00 +0.157 HD ATOM 57 C LIG 1 12.333 1.993 0.493 0.00 0.00 +0.223 C ATOM 58 O LIG 1 12.812 1.576 1.543 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 11.443 1.139 -0.392 0.00 0.00 +0.087 C ATOM 60 C LIG 1 12.065 1.160 -1.794 0.00 0.00 +0.022 C ATOM 61 C LIG 1 12.222 2.583 -2.318 0.00 0.00 +0.097 C ENDBRANCH 35 59 ENDBRANCH 34 45 ENDBRANCH 1 34 TORSDOF 7