REMARK Name = BDB034544 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.161 3.186 -0.044 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -3.636 2.721 0.016 0.00 0.00 +0.125 C ATOM 3 N LIG 1 -3.612 1.298 -0.344 0.00 0.00 -0.309 N ATOM 4 C LIG 1 -2.217 0.807 -0.343 0.00 0.00 +0.077 C ATOM 5 C LIG 1 -1.450 1.908 0.403 0.00 0.00 +0.043 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -4.622 0.685 -1.068 0.00 0.00 +0.143 A ATOM 7 N LIG 1 -4.340 -0.317 -1.859 0.00 0.00 -0.156 NA ATOM 8 N LIG 1 -5.345 -0.898 -2.566 0.00 0.00 -0.241 N ATOM 9 H LIG 1 -5.078 -1.660 -3.180 0.00 0.00 +0.192 HD ATOM 10 C LIG 1 -6.664 -0.534 -2.540 0.00 0.00 +0.277 A ATOM 11 O LIG 1 -7.506 -1.101 -3.226 0.00 0.00 -0.266 OA ATOM 12 C LIG 1 -6.999 0.570 -1.635 0.00 0.00 +0.124 A ATOM 13 C LIG 1 -6.028 1.160 -0.927 0.00 0.00 +0.063 A BRANCH 12 14 ATOM 14 C LIG 1 -8.429 0.928 -1.580 0.00 0.00 +0.423 C ATOM 15 F LIG 1 -8.911 1.367 -2.769 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -9.219 -0.095 -1.167 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -8.650 1.945 -0.697 0.00 0.00 -0.166 F ENDBRANCH 12 14 ENDBRANCH 3 6 BRANCH 1 19 ATOM 18 C LIG 1 -2.616 5.541 0.347 0.00 0.00 +0.104 C ATOM 19 N LIG 1 -1.846 4.370 0.782 0.00 0.00 -0.304 NA ATOM 20 C LIG 1 -0.415 4.692 0.740 0.00 0.00 +0.104 C ENDBRANCH 1 19 BRANCH 4 21 ATOM 21 C LIG 1 -2.107 -0.567 0.342 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -0.704 -0.991 0.788 0.00 0.00 +0.098 C BRANCH 22 23 ATOM 23 C LIG 1 0.306 -1.129 -0.341 0.00 0.00 +0.216 C ATOM 24 N LIG 1 1.530 -1.694 -0.016 0.00 0.00 -0.298 N ATOM 25 C LIG 1 1.922 -2.151 1.324 0.00 0.00 +0.126 C ATOM 26 C LIG 1 3.446 -2.139 1.537 0.00 0.00 +0.127 C ATOM 27 N LIG 1 4.141 -2.905 0.500 0.00 0.00 -0.297 N ATOM 28 C LIG 1 3.479 -3.064 -0.801 0.00 0.00 +0.127 C ATOM 29 C LIG 1 2.515 -1.900 -1.086 0.00 0.00 +0.126 C ATOM 30 O LIG 1 0.060 -0.734 -1.479 0.00 0.00 -0.276 OA BRANCH 27 31 ATOM 31 C LIG 1 5.521 -2.888 0.544 0.00 0.00 +0.218 A ATOM 32 N LIG 1 6.219 -3.382 -0.491 0.00 0.00 -0.222 NA ATOM 33 C LIG 1 7.567 -3.362 -0.419 0.00 0.00 +0.128 A ATOM 34 C LIG 1 8.262 -2.859 0.650 0.00 0.00 +0.091 A ATOM 35 C LIG 1 7.477 -2.388 1.670 0.00 0.00 +0.128 A ATOM 36 N LIG 1 6.128 -2.394 1.638 0.00 0.00 -0.222 NA BRANCH 34 37 ATOM 37 C LIG 1 9.743 -2.859 0.717 0.00 0.00 +0.420 C ATOM 38 F LIG 1 10.332 -2.776 -0.507 0.00 0.00 -0.166 F ATOM 39 F LIG 1 10.243 -1.818 1.440 0.00 0.00 -0.166 F ATOM 40 F LIG 1 10.238 -3.987 1.295 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 27 31 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 4 21 TORSDOF 8