REMARK Name = BDB064975 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.590 3.462 -0.946 0.00 0.00 +0.109 C ATOM 2 C LIG 1 -5.196 4.025 -1.074 0.00 0.00 +0.213 C ATOM 3 N LIG 1 -4.158 3.284 -0.521 0.00 0.00 -0.297 N ATOM 4 C LIG 1 -4.399 2.155 0.400 0.00 0.00 +0.148 C ATOM 5 C LIG 1 -3.183 1.307 0.533 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -2.978 0.089 1.231 0.00 0.00 +0.152 A ATOM 7 N LIG 1 -1.687 -0.253 1.198 0.00 0.00 -0.155 NA ATOM 8 N LIG 1 -1.091 0.637 0.372 0.00 0.00 -0.263 N ATOM 9 C LIG 1 -1.947 1.633 0.005 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -1.705 2.845 -0.811 0.00 0.00 +0.074 C ATOM 11 C LIG 1 -2.811 3.878 -0.519 0.00 0.00 +0.114 C ATOM 12 O LIG 1 -5.016 5.091 -1.663 0.00 0.00 -0.276 OA ENDROOT BRANCH 6 13 ATOM 13 N LIG 1 -3.938 -0.591 1.930 0.00 0.00 -0.283 N ATOM 14 C LIG 1 -5.201 -1.014 1.448 0.00 0.00 +0.039 A ATOM 15 C LIG 1 -6.230 -1.417 2.317 0.00 0.00 -0.025 A ATOM 16 C LIG 1 -7.489 -1.787 1.814 0.00 0.00 +0.014 A ATOM 17 C LIG 1 -7.743 -1.816 0.436 0.00 0.00 -0.006 A ATOM 18 C LIG 1 -6.721 -1.462 -0.455 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -5.995 -1.464 3.801 0.00 0.00 +0.038 C ATOM 20 C LIG 1 -4.530 -1.764 4.061 0.00 0.00 +0.024 C ATOM 21 C LIG 1 -5.464 -1.089 0.066 0.00 0.00 +0.033 A ATOM 22 C LIG 1 -3.671 -0.714 3.375 0.00 0.00 +0.113 C BRANCH 17 23 ATOM 23 C LIG 1 -9.053 -2.234 -0.018 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -10.229 -1.590 0.302 0.00 0.00 +0.116 A ATOM 25 N LIG 1 -11.224 -2.296 -0.311 0.00 0.00 -0.274 N ATOM 26 C LIG 1 -12.640 -2.022 -0.267 0.00 0.00 +0.172 C ATOM 27 N LIG 1 -10.776 -3.351 -1.015 0.00 0.00 -0.179 NA ATOM 28 C LIG 1 -9.454 -3.321 -0.826 0.00 0.00 +0.142 A ENDBRANCH 17 23 BRANCH 18 29 ATOM 29 C LIG 1 -6.914 -1.483 -1.951 0.00 0.00 +0.372 C ATOM 30 F LIG 1 -6.848 -2.742 -2.467 0.00 0.00 -0.204 F ATOM 31 F LIG 1 -5.967 -0.762 -2.621 0.00 0.00 -0.204 F ENDBRANCH 18 29 ENDBRANCH 6 13 BRANCH 8 32 ATOM 32 C LIG 1 0.315 0.388 0.043 0.00 0.00 +0.108 C ATOM 33 C LIG 1 0.635 0.378 -1.460 0.00 0.00 +0.028 C ATOM 34 C LIG 1 1.324 1.623 -2.013 0.00 0.00 +0.021 C ATOM 35 C LIG 1 2.431 2.221 -1.130 0.00 0.00 +0.057 C ATOM 36 C LIG 1 1.927 2.396 0.311 0.00 0.00 +0.021 C ATOM 37 C LIG 1 1.290 1.165 0.940 0.00 0.00 +0.028 C BRANCH 35 38 ATOM 38 N LIG 1 3.716 1.559 -1.309 0.00 0.00 -0.291 NA ATOM 39 C LIG 1 3.896 0.121 -1.111 0.00 0.00 +0.120 C ATOM 40 C LIG 1 5.378 -0.044 -0.940 0.00 0.00 -0.028 A ATOM 41 C LIG 1 5.974 1.227 -0.788 0.00 0.00 -0.028 A ATOM 42 C LIG 1 7.341 1.384 -0.611 0.00 0.00 +0.019 A ATOM 43 C LIG 1 8.074 0.212 -0.603 0.00 0.00 +0.050 A ATOM 44 C LIG 1 9.514 0.006 -0.456 0.00 0.00 +0.255 C ATOM 45 O LIG 1 10.318 0.902 -0.285 0.00 0.00 -0.270 OA ATOM 46 N LIG 1 9.729 -1.344 -0.537 0.00 0.00 -0.222 N ATOM 47 C LIG 1 8.555 -2.036 -0.665 0.00 0.00 +0.255 C ATOM 48 O LIG 1 8.381 -3.239 -0.722 0.00 0.00 -0.270 OA ATOM 49 C LIG 1 7.486 -1.043 -0.738 0.00 0.00 +0.050 A ATOM 50 C LIG 1 6.124 -1.214 -0.908 0.00 0.00 +0.019 A ATOM 51 C LIG 1 4.905 2.277 -0.827 0.00 0.00 +0.120 C BRANCH 46 52 ATOM 52 C LIG 1 11.014 -1.993 -0.325 0.00 0.00 +0.171 C ATOM 53 C LIG 1 11.395 -1.895 1.157 0.00 0.00 +0.240 C ATOM 54 O LIG 1 10.581 -1.731 2.065 0.00 0.00 -0.273 OA ATOM 55 N LIG 1 12.732 -2.066 1.441 0.00 0.00 -0.255 N ATOM 56 H LIG 1 12.985 -2.010 2.418 0.00 0.00 +0.158 HD ATOM 57 C LIG 1 13.777 -2.155 0.555 0.00 0.00 +0.219 C ATOM 58 O LIG 1 14.936 -2.235 0.949 0.00 0.00 -0.275 OA ATOM 59 C LIG 1 13.418 -2.213 -0.912 0.00 0.00 +0.098 C ATOM 60 C LIG 1 12.138 -1.442 -1.199 0.00 0.00 +0.041 C ENDBRANCH 46 52 ENDBRANCH 35 38 ENDBRANCH 8 32 TORSDOF 6