REMARK Name = BDB018615 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.653 -1.344 0.336 0.00 0.00 +0.165 A ATOM 2 N LIG 1 -2.488 -0.717 -0.019 0.00 0.00 -0.305 N ATOM 3 C LIG 1 -2.239 0.685 -0.304 0.00 0.00 +0.105 C ATOM 4 C LIG 1 -0.984 0.804 -1.184 0.00 0.00 +0.133 C ATOM 5 N LIG 1 0.141 0.036 -0.640 0.00 0.00 -0.288 N ATOM 6 C LIG 1 -0.097 -1.397 -0.403 0.00 0.00 +0.184 C ATOM 7 C LIG 1 1.424 0.529 -0.894 0.00 0.00 +0.250 C ATOM 8 O LIG 1 1.634 1.542 -1.558 0.00 0.00 -0.270 OA ATOM 9 C LIG 1 -2.091 1.493 0.986 0.00 0.00 +0.032 C ATOM 10 C LIG 1 -1.509 -1.675 -0.031 0.00 0.00 +0.151 A ATOM 11 N LIG 1 -2.043 -2.828 0.307 0.00 0.00 -0.132 NA ATOM 12 N LIG 1 -3.381 -2.618 0.553 0.00 0.00 -0.129 NA ENDROOT BRANCH 7 13 ATOM 13 C LIG 1 2.602 -0.191 -0.380 0.00 0.00 +0.072 A ATOM 14 C LIG 1 2.746 -0.457 0.979 0.00 0.00 +0.135 A ATOM 15 F LIG 1 1.793 -0.102 1.853 0.00 0.00 -0.205 F ATOM 16 C LIG 1 3.880 -1.108 1.452 0.00 0.00 +0.039 A ATOM 17 C LIG 1 4.896 -1.466 0.563 0.00 0.00 +0.007 A ATOM 18 C LIG 1 4.795 -1.155 -0.803 0.00 0.00 -0.041 A ATOM 19 C LIG 1 3.631 -0.525 -1.270 0.00 0.00 +0.020 A BRANCH 18 20 ATOM 20 C LIG 1 5.901 -1.520 -1.769 0.00 0.00 +0.093 C BRANCH 20 21 ATOM 21 C LIG 1 7.286 -1.097 -1.293 0.00 0.00 +0.074 A ATOM 22 C LIG 1 7.704 0.326 -1.385 0.00 0.00 +0.011 A ATOM 23 C LIG 1 8.975 0.645 -0.910 0.00 0.00 +0.050 A ATOM 24 C LIG 1 9.444 1.964 -0.954 0.00 0.00 +0.014 A ATOM 25 C LIG 1 8.634 2.970 -1.478 0.00 0.00 +0.001 A ATOM 26 C LIG 1 7.362 2.658 -1.957 0.00 0.00 +0.001 A ATOM 27 C LIG 1 9.826 -0.421 -0.357 0.00 0.00 +0.272 A ATOM 28 O LIG 1 10.949 -0.186 0.074 0.00 0.00 -0.266 OA ATOM 29 N LIG 1 9.287 -1.684 -0.356 0.00 0.00 -0.242 N ATOM 30 H LIG 1 9.861 -2.432 0.021 0.00 0.00 +0.192 HD ATOM 31 C LIG 1 6.896 1.340 -1.913 0.00 0.00 +0.010 A ATOM 32 N LIG 1 8.051 -2.030 -0.803 0.00 0.00 -0.175 NA ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 7 13 BRANCH 1 37 ATOM 33 C LIG 1 -6.727 0.054 1.971 0.00 0.00 +0.166 A ATOM 34 C LIG 1 -7.412 0.547 0.846 0.00 0.00 +0.204 A ATOM 35 C LIG 1 -6.886 0.412 -0.451 0.00 0.00 +0.166 A ATOM 36 C LIG 1 -5.653 -0.221 -0.616 0.00 0.00 +0.061 A ATOM 37 C LIG 1 -4.951 -0.706 0.499 0.00 0.00 +0.026 A ATOM 38 C LIG 1 -5.500 -0.584 1.783 0.00 0.00 +0.061 A BRANCH 33 40 ATOM 39 C LIG 1 -6.688 -0.290 4.332 0.00 0.00 +0.277 C ATOM 40 O LIG 1 -7.332 0.246 3.185 0.00 0.00 -0.491 OA ENDBRANCH 33 40 BRANCH 34 41 ATOM 41 O LIG 1 -8.596 1.230 1.021 0.00 0.00 -0.488 OA ATOM 42 C LIG 1 -9.692 0.317 0.989 0.00 0.00 +0.277 C ENDBRANCH 34 41 BRANCH 35 43 ATOM 43 O LIG 1 -7.637 0.936 -1.472 0.00 0.00 -0.491 OA ATOM 44 C LIG 1 -7.274 0.580 -2.799 0.00 0.00 +0.277 C ENDBRANCH 35 43 ENDBRANCH 1 37 TORSDOF 7