REMARK Name = BDB040209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.995 -1.299 0.222 0.00 0.00 -0.034 A ATOM 2 C LIG 1 -1.613 -1.389 -0.026 0.00 0.00 +0.048 A ATOM 3 C LIG 1 -0.697 -0.479 0.512 0.00 0.00 +0.130 A ATOM 4 N LIG 1 -1.112 0.564 1.247 0.00 0.00 -0.217 NA ATOM 5 C LIG 1 -2.420 0.709 1.482 0.00 0.00 +0.121 A ATOM 6 C LIG 1 -3.365 -0.192 1.008 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.688 -0.649 0.302 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.669 0.242 0.731 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.602 1.327 1.278 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.962 -0.367 0.384 0.00 0.00 +0.043 A ATOM 11 C LIG 1 4.234 0.131 0.599 0.00 0.00 +0.018 A ATOM 12 C LIG 1 5.325 -0.648 0.187 0.00 0.00 -0.032 A ATOM 13 C LIG 1 5.093 -1.893 -0.446 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.789 -2.382 -0.667 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.729 -1.593 -0.231 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.255 -1.837 -0.311 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.557 -3.717 -1.325 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.651 -4.191 -1.984 0.00 0.00 -0.166 F ATOM 19 F LIG 1 3.209 -4.680 -0.432 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.557 -3.677 -2.250 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.734 -0.138 0.390 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.071 0.832 -0.649 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 7.037 0.369 -1.556 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.335 1.543 -0.384 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.453 2.664 -1.461 0.00 0.00 +0.022 C ATOM 26 C LIG 1 7.699 3.611 -0.507 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.095 2.676 0.653 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.555 0.658 -0.242 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 -4.118 -2.357 -0.331 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -5.180 -2.844 0.726 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -6.278 -2.651 -0.334 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -5.338 -1.677 -1.066 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -3.541 -3.492 -1.222 0.00 0.00 +0.088 C BRANCH 33 36 ATOM 34 C LIG 1 -4.513 -6.415 -0.659 0.00 0.00 +0.151 C ATOM 35 N LIG 1 -3.257 -5.838 -0.261 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -2.798 -4.564 -0.493 0.00 0.00 +0.134 A ATOM 37 N LIG 1 -1.569 -4.482 -0.020 0.00 0.00 -0.135 NA ATOM 38 N LIG 1 -1.237 -5.683 0.550 0.00 0.00 -0.138 NA ATOM 39 C LIG 1 -2.260 -6.488 0.399 0.00 0.00 +0.224 A ENDBRANCH 33 36 ENDBRANCH 29 33 ENDBRANCH 1 29 BRANCH 5 40 ATOM 40 N LIG 1 -2.765 1.824 2.246 0.00 0.00 -0.328 N ATOM 41 H LIG 1 -1.855 2.235 2.472 0.00 0.00 +0.147 HD BRANCH 40 42 ATOM 42 C LIG 1 -3.624 2.800 1.567 0.00 0.00 +0.118 C BRANCH 42 43 ATOM 43 C LIG 1 -2.910 3.507 0.385 0.00 0.00 +0.103 C BRANCH 43 44 ATOM 44 N LIG 1 -3.666 4.546 -0.330 0.00 0.00 -0.297 NA ATOM 45 C LIG 1 -3.869 5.776 0.453 0.00 0.00 +0.112 C ATOM 46 C LIG 1 -4.934 6.671 -0.198 0.00 0.00 +0.175 C ATOM 47 O LIG 1 -6.230 6.057 -0.239 0.00 0.00 -0.377 OA ATOM 48 C LIG 1 -6.179 4.625 -0.289 0.00 0.00 +0.175 C ATOM 49 C LIG 1 -4.909 4.080 -0.963 0.00 0.00 +0.112 C ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 40 42 ENDBRANCH 5 40 TORSDOF 12