REMARK Name = BDB045241 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.888 1.507 -1.449 0.00 0.00 +0.040 C ATOM 2 C LIG 1 3.212 2.275 -1.548 0.00 0.00 +0.096 C ATOM 3 C LIG 1 3.055 3.170 -2.787 0.00 0.00 +0.101 C ATOM 4 N LIG 1 1.676 2.981 -3.266 0.00 0.00 -0.314 NA ATOM 5 H LIG 1 1.059 3.626 -2.771 0.00 0.00 +0.122 HD ATOM 6 C LIG 1 1.335 1.606 -2.864 0.00 0.00 +0.087 C ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 3.396 3.076 -0.328 0.00 0.00 -0.185 NA ATOM 8 H LIG 1 2.742 3.833 -0.128 0.00 0.00 +0.148 HD BRANCH 7 9 ATOM 9 S LIG 1 4.949 3.359 0.234 0.00 0.00 +0.059 S ATOM 10 O LIG 1 5.834 3.430 -0.906 0.00 0.00 -0.153 OA ATOM 11 O LIG 1 4.846 4.431 1.199 0.00 0.00 -0.153 OA BRANCH 9 12 ATOM 12 C LIG 1 5.263 1.857 1.125 0.00 0.00 +0.105 A ATOM 13 C LIG 1 6.093 0.879 0.578 0.00 0.00 +0.032 A ATOM 14 C LIG 1 6.296 -0.312 1.278 0.00 0.00 +0.048 A ATOM 15 C LIG 1 5.683 -0.530 2.519 0.00 0.00 +0.130 A ATOM 16 C LIG 1 4.875 0.470 3.068 0.00 0.00 +0.048 A ATOM 17 C LIG 1 4.666 1.665 2.373 0.00 0.00 +0.032 A BRANCH 15 18 ATOM 18 O LIG 1 5.960 -1.745 3.078 0.00 0.00 -0.406 OA BRANCH 18 19 ATOM 19 C LIG 1 5.282 -2.092 4.273 0.00 0.00 +0.575 C ATOM 20 F LIG 1 5.630 -3.350 4.621 0.00 0.00 -0.133 F ATOM 21 F LIG 1 3.943 -2.060 4.101 0.00 0.00 -0.133 F ATOM 22 F LIG 1 5.626 -1.265 5.283 0.00 0.00 -0.133 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 2 7 BRANCH 1 23 ATOM 23 C LIG 1 2.099 0.074 -0.949 0.00 0.00 +0.114 C BRANCH 23 25 ATOM 24 C LIG 1 0.154 -1.275 -1.550 0.00 0.00 +0.247 C ATOM 25 N LIG 1 0.843 -0.577 -0.548 0.00 0.00 -0.295 N ATOM 26 O LIG 1 0.584 -1.417 -2.693 0.00 0.00 -0.270 OA BRANCH 24 31 ATOM 27 C LIG 1 -3.479 -1.586 -0.592 0.00 0.00 +0.163 A ATOM 28 C LIG 1 -3.711 -2.959 -0.794 0.00 0.00 +0.162 A ATOM 29 C LIG 1 -2.666 -3.755 -1.280 0.00 0.00 +0.050 A ATOM 30 C LIG 1 -1.404 -3.201 -1.523 0.00 0.00 +0.017 A ATOM 31 C LIG 1 -1.175 -1.850 -1.260 0.00 0.00 +0.041 A ATOM 32 C LIG 1 -2.215 -1.035 -0.812 0.00 0.00 +0.062 A BRANCH 28 33 ATOM 33 O LIG 1 -4.961 -3.429 -0.489 0.00 0.00 -0.491 OA ATOM 34 C LIG 1 -5.178 -4.831 -0.579 0.00 0.00 +0.277 C ENDBRANCH 28 33 BRANCH 27 35 ATOM 35 O LIG 1 -4.416 -0.704 -0.114 0.00 0.00 -0.488 OA BRANCH 35 36 ATOM 36 C LIG 1 -5.616 -0.668 -0.894 0.00 0.00 +0.231 C BRANCH 36 37 ATOM 37 C LIG 1 -6.199 0.740 -0.831 0.00 0.00 +0.069 C BRANCH 37 38 ATOM 38 C LIG 1 -6.564 1.148 0.595 0.00 0.00 +0.163 C BRANCH 38 40 ATOM 39 C LIG 1 -8.475 2.539 0.317 0.00 0.00 +0.193 C ATOM 40 O LIG 1 -7.090 2.476 0.631 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 27 35 ENDBRANCH 24 31 BRANCH 25 41 ATOM 41 C LIG 1 0.579 -0.765 0.901 0.00 0.00 +0.070 C ATOM 42 C LIG 1 0.662 0.541 1.692 0.00 0.00 +0.028 C ATOM 43 C LIG 1 1.501 -1.835 1.494 0.00 0.00 +0.028 C ENDBRANCH 25 41 ENDBRANCH 23 25 ENDBRANCH 1 23 TORSDOF 15