REMARK Name = BDB004337 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.615 0.888 0.634 0.00 0.00 +0.031 C ATOM 2 C LIG 1 0.523 0.431 1.598 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -0.788 0.584 0.825 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -1.177 -0.716 0.096 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -2.517 -0.567 -0.623 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -3.542 -0.180 0.355 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.261 1.121 0.993 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -1.931 1.040 1.739 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -0.511 1.619 -0.136 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 0.857 1.481 -0.546 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -4.884 -0.278 -0.055 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -5.301 -0.207 -1.389 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -6.657 -0.294 -1.734 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -7.641 -0.471 -0.752 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -7.229 -0.549 0.585 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.876 -0.451 0.922 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -9.111 -0.544 -1.152 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -9.847 0.818 -1.034 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -11.330 0.593 -1.355 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -11.980 -0.377 -0.531 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -11.289 -1.540 -0.328 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -12.049 -2.596 0.186 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -11.447 -3.826 0.419 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -10.101 -4.017 0.146 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.342 -2.959 -0.358 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -9.919 -1.693 -0.572 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -9.622 1.623 0.246 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -10.264 1.335 1.459 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -10.016 2.099 2.604 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.120 3.162 2.557 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.466 3.461 1.365 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -8.713 2.698 0.221 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -12.154 -4.882 0.913 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -13.082 -4.611 1.015 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 2.576 -0.244 0.241 0.00 0.00 +0.090 C BRANCH 35 39 ATOM 36 N LIG 1 6.282 -0.697 0.067 0.00 0.00 -0.326 N ATOM 37 C LIG 1 5.300 -1.689 -0.416 0.00 0.00 +0.120 C ATOM 38 C LIG 1 4.243 -1.046 -1.349 0.00 0.00 +0.103 C ATOM 39 N LIG 1 3.550 0.145 -0.791 0.00 0.00 -0.299 NA ATOM 40 C LIG 1 4.581 1.096 -0.306 0.00 0.00 +0.103 C ATOM 41 C LIG 1 5.638 0.500 0.659 0.00 0.00 +0.120 C BRANCH 36 45 ATOM 42 C LIG 1 9.952 -0.030 -1.839 0.00 0.00 +0.125 A ATOM 43 N LIG 1 9.761 0.446 -0.589 0.00 0.00 -0.249 NA ATOM 44 C LIG 1 8.551 0.194 -0.023 0.00 0.00 +0.134 A ATOM 45 C LIG 1 7.479 -0.489 -0.617 0.00 0.00 +0.048 A ATOM 46 C LIG 1 7.738 -0.965 -1.904 0.00 0.00 +0.027 A ATOM 47 C LIG 1 8.970 -0.732 -2.526 0.00 0.00 +0.035 A BRANCH 42 50 ATOM 48 N LIG 1 12.393 0.645 -1.864 0.00 0.00 -0.299 N ATOM 49 H LIG 1 13.200 0.573 -2.472 0.00 0.00 +0.150 HD ATOM 50 C LIG 1 11.259 0.227 -2.529 0.00 0.00 +0.263 C ATOM 51 O LIG 1 11.351 0.048 -3.746 0.00 0.00 -0.269 OA BRANCH 48 58 ATOM 52 O LIG 1 14.925 0.025 2.953 0.00 0.00 -0.275 OA ATOM 53 C LIG 1 14.223 0.247 1.971 0.00 0.00 +0.219 C ATOM 54 N LIG 1 13.496 -0.754 1.380 0.00 0.00 -0.255 N ATOM 55 H LIG 1 13.659 -1.681 1.748 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 12.888 -0.714 0.146 0.00 0.00 +0.240 C ATOM 57 O LIG 1 12.563 -1.758 -0.416 0.00 0.00 -0.273 OA ATOM 58 C LIG 1 12.640 0.692 -0.426 0.00 0.00 +0.160 C ATOM 59 C LIG 1 13.864 1.557 -0.133 0.00 0.00 +0.041 C ATOM 60 C LIG 1 14.090 1.626 1.370 0.00 0.00 +0.098 C ENDBRANCH 48 58 ENDBRANCH 42 50 ENDBRANCH 36 45 ENDBRANCH 35 39 ENDBRANCH 1 35 TORSDOF 9