REMARK Name = BDB004326 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.929 1.105 1.021 0.00 0.00 +0.031 C ATOM 2 C LIG 1 0.002 -0.020 0.572 0.00 0.00 +0.042 C ATOM 3 C LIG 1 -1.397 0.381 1.077 0.00 0.00 +0.073 C ATOM 4 C LIG 1 -2.331 0.791 -0.084 0.00 0.00 +0.054 C ATOM 5 C LIG 1 -3.218 -0.376 -0.495 0.00 0.00 +0.108 C ATOM 6 N LIG 1 -4.100 -0.764 0.615 0.00 0.00 -0.330 N ATOM 7 C LIG 1 -3.543 -0.603 1.977 0.00 0.00 +0.108 C ATOM 8 C LIG 1 -2.021 -0.719 1.951 0.00 0.00 +0.054 C ATOM 9 O LIG 1 -1.183 1.555 1.895 0.00 0.00 -0.373 OA ATOM 10 C LIG 1 -0.025 2.222 1.389 0.00 0.00 +0.165 C ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -5.463 -0.432 0.552 0.00 0.00 +0.030 A ATOM 12 C LIG 1 -6.393 -1.198 1.269 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -7.763 -0.907 1.244 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -8.258 0.168 0.494 0.00 0.00 -0.039 A ATOM 15 C LIG 1 -7.334 0.940 -0.222 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -5.965 0.644 -0.190 0.00 0.00 +0.023 A BRANCH 14 17 ATOM 17 C LIG 1 -9.762 0.442 0.470 0.00 0.00 +0.063 C ATOM 18 C LIG 1 -10.539 -0.239 -0.686 0.00 0.00 +0.068 C ATOM 19 C LIG 1 -10.334 0.571 -1.970 0.00 0.00 +0.238 C ATOM 20 O LIG 1 -10.856 1.901 -1.862 0.00 0.00 -0.491 OA ATOM 21 C LIG 1 -10.601 2.549 -0.684 0.00 0.00 +0.128 A ATOM 22 C LIG 1 -10.910 3.911 -0.671 0.00 0.00 +0.091 A ATOM 23 C LIG 1 -10.695 4.655 0.484 0.00 0.00 +0.120 A ATOM 24 C LIG 1 -10.182 4.059 1.629 0.00 0.00 +0.046 A ATOM 25 C LIG 1 -9.882 2.697 1.621 0.00 0.00 +0.011 A ATOM 26 C LIG 1 -10.093 1.926 0.465 0.00 0.00 +0.003 A BRANCH 18 27 ATOM 27 C LIG 1 -10.306 -1.735 -0.820 0.00 0.00 -0.040 A ATOM 28 C LIG 1 -9.283 -2.269 -1.618 0.00 0.00 +0.004 A ATOM 29 C LIG 1 -9.089 -3.650 -1.696 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.912 -4.516 -0.980 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -10.928 -4.002 -0.180 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -11.122 -2.622 -0.098 0.00 0.00 +0.004 A ENDBRANCH 18 27 BRANCH 23 33 ATOM 33 O LIG 1 -10.976 5.989 0.532 0.00 0.00 -0.507 OA ATOM 34 H LIG 1 -11.273 6.271 -0.348 0.00 0.00 +0.292 HD ENDBRANCH 23 33 ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 1 35 ATOM 35 C LIG 1 1.958 1.541 -0.026 0.00 0.00 +0.090 C BRANCH 35 46 ATOM 36 N LIG 1 11.520 -1.172 -0.574 0.00 0.00 -0.281 N ATOM 37 C LIG 1 11.062 -1.507 -1.840 0.00 0.00 +0.248 C ATOM 38 O LIG 1 11.713 -1.876 -2.799 0.00 0.00 -0.270 OA ATOM 39 C LIG 1 9.607 -1.330 -1.826 0.00 0.00 +0.045 A ATOM 40 C LIG 1 8.688 -1.589 -2.820 0.00 0.00 +0.015 A ATOM 41 C LIG 1 7.344 -1.310 -2.545 0.00 0.00 +0.027 A ATOM 42 C LIG 1 6.928 -0.772 -1.303 0.00 0.00 +0.073 A ATOM 43 N LIG 1 5.593 -0.462 -1.048 0.00 0.00 -0.318 N ATOM 44 C LIG 1 5.336 0.249 0.216 0.00 0.00 +0.125 C ATOM 45 C LIG 1 3.846 0.093 0.619 0.00 0.00 +0.110 C ATOM 46 N LIG 1 2.853 0.448 -0.426 0.00 0.00 -0.299 NA ATOM 47 C LIG 1 3.505 0.738 -1.719 0.00 0.00 +0.103 C ATOM 48 C LIG 1 6.254 -0.310 1.306 0.00 0.00 +0.252 C ATOM 49 O LIG 1 7.635 -0.117 0.966 0.00 0.00 -0.488 OA ATOM 50 C LIG 1 4.603 -0.278 -2.118 0.00 0.00 +0.121 C ATOM 51 C LIG 1 7.915 -0.577 -0.300 0.00 0.00 +0.147 A ATOM 52 C LIG 1 9.244 -0.832 -0.581 0.00 0.00 +0.025 A ATOM 53 C LIG 1 10.451 -0.647 0.271 0.00 0.00 +0.148 C BRANCH 36 60 ATOM 54 O LIG 1 16.166 0.683 1.658 0.00 0.00 -0.275 OA ATOM 55 C LIG 1 15.265 0.145 1.022 0.00 0.00 +0.219 C ATOM 56 N LIG 1 14.604 0.816 0.025 0.00 0.00 -0.255 N ATOM 57 H LIG 1 14.864 1.789 -0.072 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.353 0.504 -0.460 0.00 0.00 +0.240 C ATOM 59 O LIG 1 12.653 1.376 -0.969 0.00 0.00 -0.273 OA ATOM 60 C LIG 1 12.936 -0.968 -0.297 0.00 0.00 +0.163 C ATOM 61 C LIG 1 13.335 -1.445 1.096 0.00 0.00 +0.041 C ATOM 62 C LIG 1 14.837 -1.282 1.274 0.00 0.00 +0.098 C ENDBRANCH 36 60 ENDBRANCH 35 46 ENDBRANCH 1 35 TORSDOF 7