REMARK Name = BDB004257 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.459 -2.071 -0.343 0.00 0.00 +0.006 C ATOM 2 C LIG 1 0.482 -0.951 0.713 0.00 0.00 +0.024 C ATOM 3 C LIG 1 1.889 -0.401 0.991 0.00 0.00 +0.107 C ATOM 4 N LIG 1 2.772 -0.725 -0.129 0.00 0.00 -0.315 N ATOM 5 C LIG 1 3.012 -2.169 -0.281 0.00 0.00 +0.107 C ATOM 6 C LIG 1 1.701 -2.958 -0.169 0.00 0.00 +0.024 C ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 3.983 -0.004 -0.036 0.00 0.00 +0.121 A ATOM 8 N LIG 1 5.070 -0.565 0.531 0.00 0.00 -0.240 NA ATOM 9 C LIG 1 6.216 0.154 0.568 0.00 0.00 +0.117 A ATOM 10 C LIG 1 6.352 1.445 0.065 0.00 0.00 -0.021 A ATOM 11 C LIG 1 5.212 2.019 -0.505 0.00 0.00 +0.009 A ATOM 12 C LIG 1 4.023 1.290 -0.552 0.00 0.00 +0.044 A BRANCH 10 13 ATOM 13 C LIG 1 7.670 2.201 0.103 0.00 0.00 +0.065 C ATOM 14 C LIG 1 8.629 1.824 -1.059 0.00 0.00 +0.068 C ATOM 15 C LIG 1 9.964 2.548 -0.839 0.00 0.00 +0.238 C ATOM 16 O LIG 1 10.594 2.269 0.413 0.00 0.00 -0.491 OA ATOM 17 C LIG 1 9.776 2.304 1.509 0.00 0.00 +0.128 A ATOM 18 C LIG 1 10.437 2.363 2.740 0.00 0.00 +0.091 A ATOM 19 C LIG 1 9.700 2.415 3.916 0.00 0.00 +0.120 A ATOM 20 C LIG 1 8.312 2.413 3.880 0.00 0.00 +0.046 A ATOM 21 C LIG 1 7.654 2.342 2.651 0.00 0.00 +0.011 A ATOM 22 C LIG 1 8.377 2.252 1.447 0.00 0.00 +0.003 A BRANCH 14 23 ATOM 23 C LIG 1 8.791 0.335 -1.367 0.00 0.00 -0.040 A ATOM 24 C LIG 1 9.600 -0.524 -0.607 0.00 0.00 +0.004 A ATOM 25 C LIG 1 9.688 -1.885 -0.913 0.00 0.00 +0.000 A ATOM 26 C LIG 1 8.965 -2.412 -1.978 0.00 0.00 +0.000 A ATOM 27 C LIG 1 8.160 -1.577 -2.747 0.00 0.00 +0.000 A ATOM 28 C LIG 1 8.073 -0.216 -2.444 0.00 0.00 +0.004 A ENDBRANCH 14 23 BRANCH 19 29 ATOM 29 O LIG 1 10.303 2.478 5.136 0.00 0.00 -0.507 OA ATOM 30 H LIG 1 11.270 2.462 5.008 0.00 0.00 +0.292 HD ENDBRANCH 19 29 ENDBRANCH 10 13 ENDBRANCH 4 7 BRANCH 1 31 ATOM 31 C LIG 1 -0.817 -2.938 -0.299 0.00 0.00 +0.088 C BRANCH 31 42 ATOM 32 N LIG 1 -9.790 1.321 0.399 0.00 0.00 -0.282 N ATOM 33 C LIG 1 -9.743 0.431 -0.657 0.00 0.00 +0.248 C ATOM 34 O LIG 1 -10.671 -0.035 -1.287 0.00 0.00 -0.270 OA ATOM 35 C LIG 1 -8.325 0.144 -0.903 0.00 0.00 +0.045 A ATOM 36 C LIG 1 -7.569 0.881 0.003 0.00 0.00 -0.016 A ATOM 37 C LIG 1 -6.187 0.776 0.011 0.00 0.00 +0.032 A ATOM 38 C LIG 1 -5.551 -0.101 -0.891 0.00 0.00 +0.073 A ATOM 39 N LIG 1 -4.154 -0.208 -0.915 0.00 0.00 -0.318 N ATOM 40 C LIG 1 -3.621 -0.988 -2.061 0.00 0.00 +0.125 C ATOM 41 C LIG 1 -2.175 -1.476 -1.785 0.00 0.00 +0.110 C ATOM 42 N LIG 1 -2.097 -2.297 -0.575 0.00 0.00 -0.299 NA ATOM 43 C LIG 1 -2.805 -1.720 0.576 0.00 0.00 +0.103 C ATOM 44 C LIG 1 -4.552 -2.168 -2.369 0.00 0.00 +0.252 C ATOM 45 O LIG 1 -5.859 -1.710 -2.736 0.00 0.00 -0.488 OA ATOM 46 C LIG 1 -3.410 -0.310 0.355 0.00 0.00 +0.121 C ATOM 47 C LIG 1 -6.367 -0.828 -1.809 0.00 0.00 +0.142 A ATOM 48 C LIG 1 -7.759 -0.704 -1.827 0.00 0.00 +0.061 A ATOM 49 C LIG 1 -8.464 1.715 0.854 0.00 0.00 +0.144 C BRANCH 32 56 ATOM 50 O LIG 1 -14.629 0.607 -0.601 0.00 0.00 -0.275 OA ATOM 51 C LIG 1 -13.567 0.957 -0.093 0.00 0.00 +0.219 C ATOM 52 N LIG 1 -13.004 2.164 -0.418 0.00 0.00 -0.255 N ATOM 53 H LIG 1 -13.498 2.693 -1.122 0.00 0.00 +0.158 HD ATOM 54 C LIG 1 -11.796 2.680 -0.020 0.00 0.00 +0.240 C ATOM 55 O LIG 1 -11.367 3.726 -0.511 0.00 0.00 -0.273 OA ATOM 56 C LIG 1 -10.999 1.868 1.002 0.00 0.00 +0.163 C ATOM 57 C LIG 1 -11.856 0.859 1.761 0.00 0.00 +0.041 C ATOM 58 C LIG 1 -12.819 0.080 0.881 0.00 0.00 +0.098 C ENDBRANCH 32 56 ENDBRANCH 31 42 ENDBRANCH 1 31 TORSDOF 7