REMARK Name = BDB033359 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.103 -1.902 1.089 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -0.911 -1.718 1.877 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.580 -0.522 0.945 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.101 0.761 1.636 0.00 0.00 +0.025 C ATOM 5 C LIG 1 1.426 0.912 1.561 0.00 0.00 +0.085 C ATOM 6 N LIG 1 2.083 -0.384 1.477 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.753 -1.138 0.268 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.326 -0.879 -0.237 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.101 -0.535 0.653 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.493 -2.460 1.017 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.211 -2.663 1.524 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -2.966 -3.631 2.439 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.008 -4.357 2.864 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.279 -4.219 2.470 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.493 -3.251 1.557 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.726 -1.479 0.086 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -6.814 -1.004 -0.997 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -5.637 -1.760 -0.906 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.357 -2.738 -1.867 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.288 -2.996 -2.877 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.486 -2.281 -2.914 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.382 -2.549 -3.874 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -7.768 -1.296 -1.975 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -6.889 1.324 -0.100 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -7.142 -0.041 0.059 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.650 -0.524 1.075 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -4.777 1.579 -1.465 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.226 2.007 -1.236 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -7.039 1.960 -2.530 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.090 2.142 1.120 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -5.816 2.355 1.947 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -4.974 3.196 1.286 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -5.138 1.196 2.127 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 3.504 -0.387 1.842 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 4.457 0.664 1.212 0.00 0.00 +0.132 C ATOM 36 O LIG 1 5.695 0.673 1.953 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 6.732 -0.105 1.349 0.00 0.00 +0.180 C ATOM 38 C LIG 1 7.190 0.580 0.047 0.00 0.00 +0.103 C ATOM 39 C LIG 1 5.987 1.133 -0.740 0.00 0.00 +0.025 C ATOM 40 C LIG 1 4.683 0.479 -0.299 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 8.073 1.740 0.358 0.00 0.00 -0.175 NA ATOM 42 H LIG 1 7.689 2.299 1.127 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 9.681 1.434 0.695 0.00 0.00 +0.095 S ATOM 44 O LIG 1 10.083 2.445 1.639 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 9.863 0.021 0.918 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 10.334 1.847 -0.770 0.00 0.00 -0.175 NA ATOM 47 H LIG 1 10.300 2.852 -0.948 0.00 0.00 +0.149 HD BRANCH 46 48 ATOM 48 C LIG 1 10.110 0.974 -1.942 0.00 0.00 +0.178 C BRANCH 48 49 ATOM 49 C LIG 1 10.977 1.398 -3.125 0.00 0.00 +0.356 C ATOM 50 F LIG 1 10.700 2.689 -3.456 0.00 0.00 -0.208 F ATOM 51 F LIG 1 12.294 1.348 -2.803 0.00 0.00 -0.208 F ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 14