REMARK Name = BDB060182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.762 -1.119 -2.685 0.00 0.00 -0.314 N ATOM 2 C LIG 1 0.130 -1.562 -1.692 0.00 0.00 +0.036 A ATOM 3 C LIG 1 -0.083 -2.534 -0.727 0.00 0.00 +0.023 A ATOM 4 C LIG 1 0.947 -2.843 0.167 0.00 0.00 +0.004 A ATOM 5 C LIG 1 2.181 -2.184 0.091 0.00 0.00 +0.025 A ATOM 6 C LIG 1 2.398 -1.207 -0.883 0.00 0.00 +0.057 A ATOM 7 C LIG 1 1.373 -0.924 -1.772 0.00 0.00 -0.002 A ATOM 8 C LIG 1 1.373 0.009 -2.935 0.00 0.00 +0.058 C ATOM 9 C LIG 1 -0.132 0.108 -3.218 0.00 0.00 +0.111 C ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -2.212 -1.117 -2.401 0.00 0.00 +0.192 C BRANCH 10 13 ATOM 11 C LIG 1 -4.277 0.789 -5.044 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -3.562 0.504 -3.878 0.00 0.00 +0.051 A ATOM 13 C LIG 1 -2.995 -0.769 -3.667 0.00 0.00 -0.015 A ATOM 14 C LIG 1 -3.121 -1.736 -4.679 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -3.818 -1.448 -5.851 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -4.396 -0.192 -6.029 0.00 0.00 +0.045 A BRANCH 11 18 ATOM 17 C LIG 1 -4.992 2.919 -4.276 0.00 0.00 +0.277 C ATOM 18 O LIG 1 -4.881 1.980 -5.340 0.00 0.00 -0.495 OA ENDBRANCH 11 18 ENDBRANCH 10 13 BRANCH 10 19 ATOM 19 C LIG 1 -2.629 -0.255 -1.171 0.00 0.00 +0.257 C ATOM 20 N LIG 1 -3.893 -0.583 -0.628 0.00 0.00 -0.184 N ATOM 21 H LIG 1 -4.449 -1.327 -1.045 0.00 0.00 +0.177 HD ATOM 22 O LIG 1 -1.941 0.628 -0.671 0.00 0.00 -0.272 OA BRANCH 20 23 ATOM 23 S LIG 1 -4.917 0.588 -0.008 0.00 0.00 +0.078 S ATOM 24 O LIG 1 -6.212 -0.059 -0.082 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 -4.651 1.825 -0.710 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 -4.497 0.775 1.703 0.00 0.00 +0.150 A ATOM 27 C LIG 1 -5.331 1.563 2.512 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -5.005 1.720 3.865 0.00 0.00 +0.051 A ATOM 29 C LIG 1 -3.878 1.088 4.415 0.00 0.00 -0.047 A ATOM 30 C LIG 1 -3.532 1.286 5.865 0.00 0.00 +0.044 C ATOM 31 C LIG 1 -3.049 0.322 3.588 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -3.363 0.153 2.241 0.00 0.00 +0.033 A BRANCH 27 33 ATOM 33 O LIG 1 -6.410 2.149 1.911 0.00 0.00 -0.493 OA ATOM 34 C LIG 1 -7.349 2.832 2.734 0.00 0.00 +0.277 C ENDBRANCH 27 33 ENDBRANCH 23 26 ENDBRANCH 20 23 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 6 35 ATOM 35 N LIG 1 3.646 -0.510 -1.015 0.00 0.00 -0.194 N BRANCH 35 36 ATOM 36 S LIG 1 4.049 0.576 0.234 0.00 0.00 +0.075 S ATOM 37 O LIG 1 3.991 -0.114 1.503 0.00 0.00 -0.150 OA ATOM 38 O LIG 1 5.287 1.217 -0.175 0.00 0.00 -0.150 OA BRANCH 36 39 ATOM 39 C LIG 1 2.748 1.785 0.183 0.00 0.00 +0.109 A ATOM 40 C LIG 1 1.558 1.541 0.879 0.00 0.00 +0.031 A ATOM 41 C LIG 1 0.528 2.479 0.832 0.00 0.00 +0.040 A ATOM 42 C LIG 1 0.707 3.659 0.117 0.00 0.00 +0.124 A ATOM 43 F LIG 1 -0.281 4.560 0.077 0.00 0.00 -0.205 F ATOM 44 C LIG 1 1.900 3.921 -0.551 0.00 0.00 +0.040 A ATOM 45 C LIG 1 2.932 2.980 -0.520 0.00 0.00 +0.031 A ENDBRANCH 36 39 ENDBRANCH 35 36 BRANCH 35 46 ATOM 46 C LIG 1 4.774 -1.321 -1.548 0.00 0.00 +0.228 C BRANCH 46 47 ATOM 47 C LIG 1 5.651 -2.012 -0.521 0.00 0.00 +0.251 C ATOM 48 N LIG 1 6.692 -1.230 -0.002 0.00 0.00 -0.184 N ATOM 49 H LIG 1 6.753 -0.226 -0.196 0.00 0.00 +0.177 HD ATOM 50 O LIG 1 5.457 -3.172 -0.182 0.00 0.00 -0.272 OA BRANCH 48 51 ATOM 51 S LIG 1 7.909 -1.787 0.975 0.00 0.00 +0.074 S ATOM 52 O LIG 1 8.495 -2.962 0.367 0.00 0.00 -0.150 OA ATOM 53 O LIG 1 8.730 -0.631 1.277 0.00 0.00 -0.150 OA BRANCH 51 54 ATOM 54 C LIG 1 7.076 -2.255 2.470 0.00 0.00 +0.109 A ATOM 55 C LIG 1 6.824 -1.283 3.447 0.00 0.00 +0.029 A ATOM 56 C LIG 1 6.226 -1.659 4.651 0.00 0.00 +0.002 A ATOM 57 C LIG 1 5.889 -2.994 4.878 0.00 0.00 +0.000 A ATOM 58 C LIG 1 6.153 -3.962 3.904 0.00 0.00 +0.002 A ATOM 59 C LIG 1 6.752 -3.595 2.697 0.00 0.00 +0.029 A ENDBRANCH 51 54 ENDBRANCH 48 51 ENDBRANCH 46 47 ENDBRANCH 35 46 ENDBRANCH 6 35 TORSDOF 14