REMARK Name = BDB054562 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.371 2.294 -3.514 0.00 0.00 +0.067 C ATOM 2 C LIG 1 0.460 1.488 -2.249 0.00 0.00 +0.057 A ATOM 3 N LIG 1 1.711 1.466 -1.652 0.00 0.00 -0.232 NA ATOM 4 C LIG 1 1.900 0.792 -0.542 0.00 0.00 +0.167 A ATOM 5 C LIG 1 0.768 0.078 0.035 0.00 0.00 +0.179 A ATOM 6 N LIG 1 -0.459 0.118 -0.578 0.00 0.00 -0.295 N ATOM 7 C LIG 1 -1.305 -0.644 0.198 0.00 0.00 +0.076 A ATOM 8 C LIG 1 -0.513 -1.093 1.242 0.00 0.00 +0.140 A ATOM 9 N LIG 1 0.778 -0.641 1.137 0.00 0.00 -0.232 NA ATOM 10 C LIG 1 -0.609 0.841 -1.746 0.00 0.00 +0.116 A ENDROOT BRANCH 7 11 ATOM 11 C LIG 1 -2.809 -0.966 0.005 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -3.555 -1.750 0.856 0.00 0.00 +0.118 A ATOM 13 N LIG 1 -4.816 -1.787 0.335 0.00 0.00 -0.262 N ATOM 14 N LIG 1 -4.944 -1.067 -0.802 0.00 0.00 -0.179 NA ATOM 15 C LIG 1 -3.715 -0.576 -0.999 0.00 0.00 +0.144 A BRANCH 13 16 ATOM 16 C LIG 1 -5.960 -2.507 0.864 0.00 0.00 +0.239 C BRANCH 16 17 ATOM 17 C LIG 1 -6.966 -1.590 1.524 0.00 0.00 +0.235 C ATOM 18 N LIG 1 -7.330 -0.485 0.789 0.00 0.00 -0.310 N ATOM 19 H LIG 1 -6.818 -0.292 -0.072 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -7.463 -1.867 2.614 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.321 0.471 1.232 0.00 0.00 +0.142 C BRANCH 21 22 ATOM 22 C LIG 1 -9.675 0.270 0.604 0.00 0.00 +0.005 A ATOM 23 C LIG 1 -10.793 0.838 1.224 0.00 0.00 +0.128 A ATOM 24 F LIG 1 -10.643 1.528 2.364 0.00 0.00 -0.205 F ATOM 25 C LIG 1 -12.071 0.717 0.683 0.00 0.00 +0.038 A ATOM 26 C LIG 1 -12.251 0.024 -0.511 0.00 0.00 +0.003 A ATOM 27 C LIG 1 -11.150 -0.535 -1.158 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -9.869 -0.409 -0.609 0.00 0.00 +0.008 A ENDBRANCH 21 22 ENDBRANCH 18 21 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 7 11 BRANCH 4 29 ATOM 29 N LIG 1 3.117 0.721 0.114 0.00 0.00 -0.290 N ATOM 30 H LIG 1 3.054 0.149 0.954 0.00 0.00 +0.154 HD BRANCH 29 31 ATOM 31 C LIG 1 4.326 1.266 -0.182 0.00 0.00 +0.091 A ATOM 32 S LIG 1 4.721 2.250 -1.535 0.00 0.00 +0.027 S ATOM 33 N LIG 1 6.318 2.471 -1.160 0.00 0.00 -0.212 NA ATOM 34 C LIG 1 6.590 1.817 -0.031 0.00 0.00 +0.066 A ATOM 35 C LIG 1 5.483 1.123 0.562 0.00 0.00 +0.057 A BRANCH 34 36 ATOM 36 C LIG 1 7.990 1.862 0.524 0.00 0.00 +0.140 C BRANCH 36 37 ATOM 37 N LIG 1 8.550 0.503 0.662 0.00 0.00 -0.297 NA ATOM 38 C LIG 1 8.754 -0.133 -0.656 0.00 0.00 +0.085 C ATOM 39 C LIG 1 9.850 -1.208 -0.669 0.00 0.00 +0.015 C ATOM 40 C LIG 1 9.956 -1.911 0.675 0.00 0.00 +0.002 C ATOM 41 C LIG 1 10.212 -0.906 1.800 0.00 0.00 +0.015 C ATOM 42 C LIG 1 9.789 0.524 1.440 0.00 0.00 +0.085 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 29 31 ENDBRANCH 4 29 TORSDOF 9