REMARK Name = BDB040184 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.646 2.637 0.176 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -1.336 2.126 0.206 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.978 1.040 -0.583 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.875 0.423 -1.384 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -3.141 0.868 -1.424 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.543 1.968 -0.674 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.327 0.517 -0.602 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.434 0.953 0.111 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.554 1.841 0.934 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.557 0.096 -0.300 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.876 0.144 0.114 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.769 -0.786 -0.435 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.297 -1.729 -1.384 0.00 0.00 +0.017 A ATOM 14 C LIG 1 2.947 -1.776 -1.783 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.090 -0.833 -1.226 0.00 0.00 -0.006 A ATOM 16 C LIG 1 0.633 -0.606 -1.470 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 2.457 -2.780 -2.792 0.00 0.00 +0.418 C ATOM 18 F LIG 1 2.296 -2.231 -4.026 0.00 0.00 -0.166 F ATOM 19 F LIG 1 1.241 -3.301 -2.460 0.00 0.00 -0.166 F ATOM 20 F LIG 1 3.285 -3.846 -2.953 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.237 -0.748 -0.054 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 6.723 -2.085 0.303 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.117 -2.450 1.040 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.154 -2.084 0.656 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.351 -1.516 2.091 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.237 -2.745 2.387 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.474 -3.485 1.264 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.093 -1.644 -0.455 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 1 29 ATOM 29 C LIG 1 -3.098 3.906 1.085 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -4.044 4.939 0.364 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -3.189 6.088 0.919 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -2.051 5.081 1.157 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -3.586 3.335 2.438 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -6.556 3.814 3.295 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -5.397 4.498 3.800 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -4.084 4.309 3.449 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -3.337 5.108 4.188 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -4.164 5.835 5.009 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -5.398 5.458 4.765 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -4.072 0.263 -2.278 0.00 0.00 -0.329 N ATOM 41 H LIG 1 -4.964 0.130 -1.814 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.616 -0.904 -3.030 0.00 0.00 +0.106 C BRANCH 42 43 ATOM 43 C LIG 1 -3.520 -2.177 -2.156 0.00 0.00 +0.009 C ATOM 44 C LIG 1 -2.685 -3.243 -2.895 0.00 0.00 +0.027 C ATOM 45 C LIG 1 -2.464 -4.503 -2.071 0.00 0.00 +0.166 C ATOM 46 S LIG 1 -4.004 -5.274 -1.627 0.00 0.00 -0.031 S ATOM 47 O LIG 1 -3.739 -6.255 -0.595 0.00 0.00 -0.174 OA ATOM 48 O LIG 1 -4.697 -5.640 -2.847 0.00 0.00 -0.174 OA ATOM 49 C LIG 1 -4.877 -3.920 -0.877 0.00 0.00 +0.166 C ATOM 50 C LIG 1 -4.924 -2.705 -1.793 0.00 0.00 +0.027 C ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 11