REMARK Name = BDB045363 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.203 2.164 0.619 0.00 0.00 +0.191 A ATOM 2 N LIG 1 -0.933 1.494 0.400 0.00 0.00 -0.220 NA ATOM 3 C LIG 1 -0.864 0.145 0.353 0.00 0.00 +0.095 A ATOM 4 C LIG 1 0.336 -0.535 0.508 0.00 0.00 +0.118 A ATOM 5 C LIG 1 1.468 0.240 0.740 0.00 0.00 +0.145 A ATOM 6 N LIG 1 1.397 1.586 0.798 0.00 0.00 -0.205 NA ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.166 -0.504 0.104 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -2.681 -1.482 0.969 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -3.902 -2.103 0.699 0.00 0.00 +0.166 A ATOM 10 C LIG 1 -4.666 -1.700 -0.402 0.00 0.00 +0.204 A ATOM 11 C LIG 1 -4.180 -0.719 -1.281 0.00 0.00 +0.166 A ATOM 12 C LIG 1 -2.938 -0.129 -1.017 0.00 0.00 +0.059 A BRANCH 9 13 ATOM 13 O LIG 1 -4.310 -3.053 1.601 0.00 0.00 -0.491 OA ATOM 14 C LIG 1 -4.470 -4.333 0.986 0.00 0.00 +0.277 C ENDBRANCH 9 13 BRANCH 10 15 ATOM 15 O LIG 1 -5.883 -2.286 -0.648 0.00 0.00 -0.488 OA ATOM 16 C LIG 1 -6.914 -1.558 0.021 0.00 0.00 +0.277 C ENDBRANCH 10 15 BRANCH 11 17 ATOM 17 O LIG 1 -4.988 -0.405 -2.344 0.00 0.00 -0.491 OA ATOM 18 C LIG 1 -4.522 0.581 -3.256 0.00 0.00 +0.277 C ENDBRANCH 11 17 ENDBRANCH 3 7 BRANCH 4 19 ATOM 19 C LIG 1 0.426 -1.956 0.411 0.00 0.00 +0.105 C ATOM 20 N LIG 1 0.522 -3.112 0.378 0.00 0.00 -0.191 NA ENDBRANCH 4 19 BRANCH 5 21 ATOM 21 N LIG 1 2.730 -0.389 0.905 0.00 0.00 -0.298 N ATOM 22 H LIG 1 2.686 -1.138 1.592 0.00 0.00 +0.154 HD BRANCH 21 23 ATOM 23 C LIG 1 4.017 0.185 0.825 0.00 0.00 +0.033 A ATOM 24 C LIG 1 5.075 -0.397 1.542 0.00 0.00 +0.035 A ATOM 25 C LIG 1 6.386 0.109 1.462 0.00 0.00 +0.057 A ATOM 26 C LIG 1 6.636 1.214 0.639 0.00 0.00 +0.012 A ATOM 27 C LIG 1 5.602 1.787 -0.099 0.00 0.00 +0.002 A ATOM 28 C LIG 1 4.307 1.270 -0.010 0.00 0.00 +0.023 A BRANCH 25 29 ATOM 29 C LIG 1 7.498 -0.497 2.279 0.00 0.00 +0.417 C ATOM 30 F LIG 1 7.247 -1.781 2.660 0.00 0.00 -0.166 F ATOM 31 F LIG 1 8.687 -0.533 1.615 0.00 0.00 -0.166 F ATOM 32 F LIG 1 7.731 0.195 3.429 0.00 0.00 -0.166 F ENDBRANCH 25 29 ENDBRANCH 21 23 ENDBRANCH 5 21 BRANCH 1 33 ATOM 33 S LIG 1 0.070 3.925 0.742 0.00 0.00 -0.073 S BRANCH 33 34 ATOM 34 C LIG 1 1.688 4.415 0.084 0.00 0.00 +0.165 C BRANCH 34 36 ATOM 35 C LIG 1 1.894 3.986 -2.545 0.00 0.00 +0.004 C ATOM 36 C LIG 1 1.803 4.179 -1.362 0.00 0.00 -0.094 C ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 11