REMARK Name = BDB031017 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.600 -0.818 1.770 0.00 0.00 +0.221 A ATOM 2 N LIG 1 2.931 -0.854 1.572 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 3.687 -1.685 2.337 0.00 0.00 +0.111 A ATOM 4 C LIG 1 3.111 -2.475 3.312 0.00 0.00 +0.167 A ATOM 5 F LIG 1 3.814 -3.290 4.108 0.00 0.00 -0.202 F ATOM 6 C LIG 1 1.752 -2.374 3.452 0.00 0.00 +0.155 A ATOM 7 N LIG 1 0.982 -1.563 2.699 0.00 0.00 -0.220 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 5.138 -1.662 2.045 0.00 0.00 +0.005 A ATOM 9 C LIG 1 5.748 -0.473 1.591 0.00 0.00 +0.027 A ATOM 10 C LIG 1 7.127 -0.455 1.311 0.00 0.00 +0.041 A ATOM 11 C LIG 1 7.924 -1.585 1.464 0.00 0.00 +0.080 A ATOM 12 N LIG 1 9.260 -1.415 1.151 0.00 0.00 -0.225 NA ATOM 13 C LIG 1 9.492 -0.184 0.759 0.00 0.00 +0.159 A ATOM 14 C LIG 1 7.322 -2.775 1.909 0.00 0.00 +0.029 A ATOM 15 S LIG 1 8.109 0.843 0.759 0.00 0.00 -0.052 S ATOM 16 C LIG 1 5.947 -2.801 2.189 0.00 0.00 +0.012 A BRANCH 13 17 ATOM 17 N LIG 1 10.744 0.202 0.411 0.00 0.00 -0.321 N ATOM 18 H LIG 1 11.389 -0.582 0.359 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 10.997 1.267 -0.549 0.00 0.00 +0.072 C ATOM 20 C LIG 1 12.487 1.611 -0.560 0.00 0.00 +0.022 C ATOM 21 C LIG 1 13.137 0.586 -1.488 0.00 0.00 +0.002 C ATOM 22 C LIG 1 12.014 0.018 -2.355 0.00 0.00 +0.002 C ATOM 23 C LIG 1 10.760 0.805 -1.986 0.00 0.00 +0.022 C ENDBRANCH 17 19 ENDBRANCH 13 17 ENDBRANCH 3 8 BRANCH 1 24 ATOM 24 N LIG 1 0.903 0.047 0.949 0.00 0.00 -0.268 N ATOM 25 H LIG 1 1.502 0.529 0.297 0.00 0.00 +0.156 HD BRANCH 24 29 ATOM 26 C LIG 1 -3.034 1.237 0.332 0.00 0.00 -0.015 A ATOM 27 C LIG 1 -1.941 1.704 -0.383 0.00 0.00 +0.117 A ATOM 28 N LIG 1 -0.663 1.309 -0.170 0.00 0.00 -0.240 NA ATOM 29 C LIG 1 -0.425 0.397 0.799 0.00 0.00 +0.125 A ATOM 30 C LIG 1 -1.464 -0.121 1.562 0.00 0.00 +0.044 A ATOM 31 C LIG 1 -2.775 0.302 1.331 0.00 0.00 +0.010 A BRANCH 26 32 ATOM 32 C LIG 1 -4.426 1.741 0.055 0.00 0.00 +0.121 C BRANCH 32 37 ATOM 33 C LIG 1 -8.668 -0.459 -1.032 0.00 0.00 +0.403 C ATOM 34 N LIG 1 -7.467 0.215 -1.201 0.00 0.00 -0.265 N ATOM 35 C LIG 1 -7.364 1.658 -0.981 0.00 0.00 +0.126 C ATOM 36 C LIG 1 -6.108 2.274 -1.625 0.00 0.00 +0.104 C ATOM 37 N LIG 1 -4.844 1.560 -1.345 0.00 0.00 -0.295 NA ATOM 38 C LIG 1 -5.022 0.137 -1.717 0.00 0.00 +0.104 C ATOM 39 C LIG 1 -6.234 -0.557 -1.072 0.00 0.00 +0.126 C ATOM 40 O LIG 1 -8.753 -1.679 -0.968 0.00 0.00 -0.226 OA BRANCH 33 41 ATOM 41 O LIG 1 -9.723 0.390 -0.942 0.00 0.00 -0.445 OA BRANCH 41 43 ATOM 42 C LIG 1 -11.226 -0.860 0.557 0.00 0.00 +0.055 C ATOM 43 C LIG 1 -11.074 -0.108 -0.770 0.00 0.00 +0.107 C ATOM 44 C LIG 1 -11.512 -0.960 -1.966 0.00 0.00 +0.055 C ATOM 45 C LIG 1 -11.949 1.154 -0.721 0.00 0.00 +0.055 C ENDBRANCH 41 43 ENDBRANCH 33 41 ENDBRANCH 32 37 ENDBRANCH 26 32 ENDBRANCH 24 29 ENDBRANCH 1 24 TORSDOF 9