REMARK Name = BDB017906 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.572 -1.683 -0.065 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.907 -0.613 -0.680 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.537 -0.477 -0.482 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.305 0.637 -0.891 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.575 0.426 -0.369 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.684 -0.890 0.331 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.104 1.598 -1.517 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.230 -1.341 0.283 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.415 -2.397 0.892 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.244 -3.244 1.694 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.791 -2.580 0.709 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.556 -1.929 -0.421 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.786 -3.212 0.114 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.543 -4.180 -0.568 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.074 -3.892 -1.822 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -4.998 -5.078 -2.673 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.840 -2.650 -2.397 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.079 -1.690 -1.708 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.090 -1.903 -0.179 0.00 0.00 +0.101 C ATOM 20 C LIG 1 4.366 -3.001 -1.213 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 4.521 -2.396 1.098 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 4.365 -1.677 1.734 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.894 -0.595 -0.532 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 6.999 3.165 0.985 0.00 0.00 +0.105 C ATOM 25 N LIG 1 6.659 1.843 0.478 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 6.798 1.773 -0.987 0.00 0.00 +0.099 C ATOM 27 C LIG 1 6.908 0.329 -1.548 0.00 0.00 +0.100 C ATOM 28 N LIG 1 6.366 -0.736 -0.674 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 7.071 -0.646 0.628 0.00 0.00 +0.100 C ATOM 30 C LIG 1 7.444 0.782 1.124 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -1.951 -0.689 1.726 0.00 0.00 -0.342 OA BRANCH 31 32 ATOM 32 C LIG 1 -3.299 -0.621 2.187 0.00 0.00 +0.149 C ATOM 33 C LIG 1 -3.822 -1.905 2.832 0.00 0.00 +0.191 C ATOM 34 O LIG 1 -4.755 -1.530 3.855 0.00 0.00 -0.377 OA ATOM 35 C LIG 1 -4.625 -0.117 4.073 0.00 0.00 +0.162 C ATOM 36 C LIG 1 -3.354 0.307 3.388 0.00 0.00 +0.062 C ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 37 ATOM 37 C LIG 1 -2.416 1.599 -0.124 0.00 0.00 +0.148 C BRANCH 37 38 ATOM 38 C LIG 1 -3.469 1.897 -1.177 0.00 0.00 -0.005 A ATOM 39 C LIG 1 -4.750 2.406 -0.864 0.00 0.00 +0.094 A ATOM 40 C LIG 1 -5.723 2.580 -1.868 0.00 0.00 +0.047 A ATOM 41 C LIG 1 -5.399 2.341 -3.201 0.00 0.00 +0.043 A ATOM 42 CL LIG 1 -6.582 2.580 -4.438 0.00 0.00 -0.083 Cl ATOM 43 C LIG 1 -4.108 1.961 -3.547 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -3.153 1.757 -2.542 0.00 0.00 +0.008 A BRANCH 39 45 ATOM 45 S LIG 1 -5.122 3.024 0.776 0.00 0.00 -0.006 S ATOM 46 O LIG 1 -3.889 3.581 1.302 0.00 0.00 -0.170 OA ATOM 47 O LIG 1 -5.818 1.966 1.480 0.00 0.00 -0.170 OA ATOM 48 C LIG 1 -6.231 4.397 0.573 0.00 0.00 +0.200 C ENDBRANCH 39 45 ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10