REMARK Name = BDB035429 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.936 1.025 0.883 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -1.545 0.855 0.789 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.951 -0.373 1.058 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.681 -1.444 1.441 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.015 -1.317 1.531 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.659 -0.114 1.271 0.00 0.00 +0.048 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.437 -0.569 0.933 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.377 0.319 0.431 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.247 1.441 -0.024 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.677 -0.360 0.513 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.924 0.110 0.146 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.026 -0.739 0.323 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.830 -2.038 0.850 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.551 -2.505 1.217 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.479 -1.635 1.038 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.024 -1.840 1.321 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.344 -3.886 1.779 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.475 -4.621 1.033 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.825 -3.857 3.037 0.00 0.00 -0.166 F ATOM 20 F LIG 1 4.486 -4.620 1.859 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.408 -0.271 -0.080 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.548 -0.315 -1.534 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.434 -1.276 -1.851 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 7.787 0.324 -2.000 0.00 0.00 +0.017 C ATOM 25 C LIG 1 7.651 1.870 -1.900 0.00 0.00 +0.022 C ATOM 26 C LIG 1 8.152 1.946 -3.357 0.00 0.00 +0.004 C ATOM 27 C LIG 1 7.646 0.500 -3.542 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.069 -0.340 -1.534 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 31 ATOM 29 C LIG 1 -4.194 4.375 1.327 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -4.644 2.939 1.671 0.00 0.00 +0.051 C ATOM 31 C LIG 1 -3.668 2.408 0.560 0.00 0.00 +0.060 C ATOM 32 C LIG 1 -2.896 3.753 0.765 0.00 0.00 +0.051 C BRANCH 31 33 ATOM 33 C LIG 1 -4.356 2.320 -0.871 0.00 0.00 +0.144 A ATOM 34 N LIG 1 -3.751 2.157 -2.089 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -2.351 2.020 -2.383 0.00 0.00 +0.151 C ATOM 36 C LIG 1 -4.758 2.132 -3.006 0.00 0.00 +0.224 A ATOM 37 N LIG 1 -5.912 2.268 -2.396 0.00 0.00 -0.138 NA ATOM 38 N LIG 1 -5.660 2.383 -1.051 0.00 0.00 -0.134 NA ENDBRANCH 31 33 BRANCH 29 40 ATOM 39 C LIG 1 -5.201 5.809 2.999 0.00 0.00 +0.194 C ATOM 40 O LIG 1 -4.009 5.275 2.438 0.00 0.00 -0.380 OA ENDBRANCH 29 40 ENDBRANCH 1 31 BRANCH 5 41 ATOM 41 N LIG 1 -3.699 -2.462 1.925 0.00 0.00 -0.326 N ATOM 42 H LIG 1 -2.983 -3.180 2.026 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 C LIG 1 -4.804 -2.888 1.074 0.00 0.00 +0.072 C ATOM 44 C LIG 1 -5.473 -4.131 1.659 0.00 0.00 +0.022 C ATOM 45 C LIG 1 -6.200 -4.766 0.478 0.00 0.00 +0.002 C ATOM 46 C LIG 1 -5.501 -4.251 -0.780 0.00 0.00 +0.002 C ATOM 47 C LIG 1 -4.343 -3.388 -0.293 0.00 0.00 +0.022 C ENDBRANCH 41 43 ENDBRANCH 5 41 TORSDOF 10