REMARK Name = BDB022481 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.779 1.422 -0.614 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -1.261 0.113 -0.730 0.00 0.00 +0.055 A ATOM 3 C LIG 1 0.102 -0.088 -0.963 0.00 0.00 +0.033 A ATOM 4 C LIG 1 0.989 0.999 -1.081 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.459 2.295 -0.962 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.904 2.506 -0.735 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.634 4.776 0.843 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -5.409 3.490 0.189 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.490 3.643 -0.960 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -3.888 2.308 -1.450 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -3.167 1.580 -0.374 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.437 2.090 0.993 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -4.929 2.463 1.141 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.431 0.780 -1.312 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.146 1.495 -2.286 0.00 0.00 +0.131 A ATOM 16 F LIG 1 2.523 2.405 -3.052 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.506 1.285 -2.503 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.192 0.343 -1.740 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.522 -0.389 -0.752 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.147 -0.166 -0.552 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.257 -1.430 0.070 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 6.457 -0.899 0.732 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.143 0.032 1.839 0.00 0.00 +0.113 C ATOM 24 C LIG 1 6.242 -0.612 3.231 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.541 -1.150 3.515 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 8.251 -1.559 2.338 0.00 0.00 +0.175 C ATOM 27 C LIG 1 7.310 -2.009 1.211 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -2.208 -0.926 -0.607 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -3.148 -0.557 -0.465 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.999 -2.279 -0.678 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.941 -2.869 -0.854 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.265 -3.057 -0.562 0.00 0.00 +0.065 A ATOM 33 C LIG 1 -4.041 -3.176 0.667 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -5.163 -3.924 0.666 0.00 0.00 +0.083 A ATOM 35 C LIG 1 -5.611 -4.618 -0.567 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -6.635 -5.288 -0.580 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -4.806 -4.455 -1.667 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -5.101 -4.942 -2.506 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -3.658 -3.703 -1.672 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -3.550 -2.489 1.903 0.00 0.00 +0.418 C ATOM 41 F LIG 1 -3.677 -1.142 1.804 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -4.254 -2.853 3.008 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -2.250 -2.756 2.171 0.00 0.00 -0.166 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7