REMARK Name = BDB041697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.893 -0.693 -0.413 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.115 -1.384 0.212 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.210 -0.445 0.793 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.091 -0.960 1.499 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.294 0.905 0.393 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.325 1.376 -0.507 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.198 2.609 -1.158 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.421 2.473 -2.274 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -1.764 1.331 -2.072 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.260 0.629 -0.962 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.543 -0.868 1.284 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.486 -1.030 0.372 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.770 -0.435 0.591 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.950 0.325 1.759 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.091 0.491 2.673 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.327 -0.111 2.443 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.873 -1.542 1.057 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 5.205 -0.976 1.626 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.961 -0.599 1.193 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.835 0.316 0.784 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.501 -2.126 1.931 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.883 1.385 1.931 0.00 0.00 +0.019 C ATOM 23 C LIG 1 6.229 0.118 1.643 0.00 0.00 +0.021 C BRANCH 23 24 ATOM 24 C LIG 1 7.650 -0.344 1.401 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 8.521 0.671 0.769 0.00 0.00 -0.294 NA ATOM 26 C LIG 1 9.955 0.331 0.912 0.00 0.00 +0.113 C ATOM 27 C LIG 1 10.543 -0.388 -0.311 0.00 0.00 +0.175 C ATOM 28 O LIG 1 10.435 0.373 -1.524 0.00 0.00 -0.377 OA ATOM 29 C LIG 1 9.365 1.327 -1.502 0.00 0.00 +0.175 C ATOM 30 C LIG 1 8.172 0.842 -0.665 0.00 0.00 +0.113 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 31 ATOM 31 C LIG 1 -3.595 3.914 -0.768 0.00 0.00 +0.067 A ATOM 32 C LIG 1 -3.802 4.894 -1.747 0.00 0.00 +0.028 A ATOM 33 C LIG 1 -4.165 6.187 -1.373 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -4.296 6.515 -0.025 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.049 5.554 0.953 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -3.688 4.257 0.584 0.00 0.00 +0.028 A ENDBRANCH 7 31 BRANCH 2 37 ATOM 37 N LIG 1 -3.835 -2.282 -0.708 0.00 0.00 -0.297 N ATOM 38 H LIG 1 -4.855 -2.297 -0.662 0.00 0.00 +0.150 HD ATOM 39 C LIG 1 -3.253 -3.433 -1.222 0.00 0.00 +0.282 C ATOM 40 O LIG 1 -2.045 -3.638 -1.193 0.00 0.00 -0.267 OA BRANCH 39 41 ATOM 41 C LIG 1 -4.235 -4.419 -1.819 0.00 0.00 +0.216 A ATOM 42 N LIG 1 -5.549 -4.117 -1.680 0.00 0.00 -0.219 NA ATOM 43 C LIG 1 -6.429 -5.022 -2.183 0.00 0.00 +0.147 A ATOM 44 C LIG 1 -6.005 -6.173 -2.833 0.00 0.00 +0.052 A ATOM 45 C LIG 1 -4.644 -6.369 -2.926 0.00 0.00 +0.115 A ATOM 46 N LIG 1 -3.738 -5.513 -2.427 0.00 0.00 -0.232 NA BRANCH 43 47 ATOM 47 C LIG 1 -7.920 -4.770 -2.033 0.00 0.00 +0.434 C ATOM 48 F LIG 1 -8.227 -3.840 -1.086 0.00 0.00 -0.164 F ATOM 49 F LIG 1 -8.498 -4.338 -3.190 0.00 0.00 -0.164 F ATOM 50 F LIG 1 -8.607 -5.899 -1.683 0.00 0.00 -0.164 F ENDBRANCH 43 47 ENDBRANCH 39 41 ENDBRANCH 2 37 BRANCH 5 51 ATOM 51 C LIG 1 -5.561 1.584 0.693 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -5.747 1.921 2.169 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11