REMARK Name = BDB020322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.177 -0.703 0.015 0.00 0.00 +0.179 C ATOM 2 N LIG 1 -0.450 -1.812 0.703 0.00 0.00 -0.286 N ATOM 3 C LIG 1 0.513 -1.666 1.705 0.00 0.00 +0.234 C ATOM 4 O LIG 1 0.934 -2.664 2.306 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -1.055 -3.156 0.560 0.00 0.00 +0.127 C ATOM 6 C LIG 1 -1.411 -3.492 -0.898 0.00 0.00 +0.130 C ATOM 7 N LIG 1 -2.178 -2.400 -1.494 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -3.554 -2.438 -1.663 0.00 0.00 +0.408 C ATOM 9 O LIG 1 -4.222 -1.431 -1.881 0.00 0.00 -0.226 OA ATOM 10 C LIG 1 -1.506 -1.107 -1.440 0.00 0.00 +0.143 C ENDROOT BRANCH 1 13 ATOM 11 N LIG 1 -3.184 0.741 0.253 0.00 0.00 -0.310 N ATOM 12 H LIG 1 -3.052 0.981 -0.721 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 -2.442 -0.279 0.809 0.00 0.00 +0.235 C ATOM 14 O LIG 1 -2.751 -0.782 1.889 0.00 0.00 -0.274 OA BRANCH 11 15 ATOM 15 C LIG 1 -4.497 1.044 0.785 0.00 0.00 +0.139 C BRANCH 15 20 ATOM 16 C LIG 1 -5.628 4.578 -0.130 0.00 0.00 +0.125 A ATOM 17 C LIG 1 -6.184 4.366 -1.407 0.00 0.00 +0.008 A ATOM 18 C LIG 1 -6.187 3.070 -1.949 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -5.663 1.995 -1.232 0.00 0.00 +0.006 A ATOM 20 C LIG 1 -5.113 2.197 0.040 0.00 0.00 -0.027 A ATOM 21 C LIG 1 -5.093 3.494 0.580 0.00 0.00 +0.051 A BRANCH 16 23 ATOM 22 C LIG 1 -5.217 6.101 1.660 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -5.637 5.874 0.320 0.00 0.00 -0.495 OA ENDBRANCH 16 23 BRANCH 17 24 ATOM 24 C LIG 1 -6.750 5.500 -2.226 0.00 0.00 +0.117 C BRANCH 24 25 ATOM 25 N LIG 1 -5.705 6.171 -2.994 0.00 0.00 -0.326 NA ATOM 26 H LIG 1 -6.114 6.975 -3.469 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 -5.035 6.549 -2.325 0.00 0.00 +0.119 HD ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 20 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 28 ATOM 28 C LIG 1 1.109 -0.255 2.010 0.00 0.00 +0.143 C BRANCH 28 29 ATOM 29 N LIG 1 2.602 -0.242 1.817 0.00 0.00 -0.292 NA ATOM 30 C LIG 1 3.173 1.052 2.184 0.00 0.00 +0.106 C BRANCH 29 31 ATOM 31 C LIG 1 3.019 -0.745 0.480 0.00 0.00 +0.057 C ATOM 32 C LIG 1 4.369 -1.490 0.546 0.00 0.00 +0.019 C ATOM 33 C LIG 1 5.610 -0.641 0.286 0.00 0.00 +0.010 C ATOM 34 C LIG 1 5.506 0.191 -1.005 0.00 0.00 -0.015 C ATOM 35 C LIG 1 6.751 1.100 -1.178 0.00 0.00 +0.091 C ATOM 36 N LIG 1 7.493 0.629 -2.360 0.00 0.00 -0.298 NA ATOM 37 C LIG 1 6.472 0.012 -3.215 0.00 0.00 +0.085 C ATOM 38 C LIG 1 5.537 -0.708 -2.259 0.00 0.00 +0.023 C ATOM 39 C LIG 1 4.226 1.053 -0.956 0.00 0.00 +0.010 C ATOM 40 C LIG 1 2.950 0.250 -0.695 0.00 0.00 +0.019 C BRANCH 36 41 ATOM 41 C LIG 1 8.569 -0.304 -1.982 0.00 0.00 +0.119 C BRANCH 41 42 ATOM 42 C LIG 1 9.440 -0.720 -3.151 0.00 0.00 -0.033 A ATOM 43 C LIG 1 9.620 -2.075 -3.457 0.00 0.00 +0.005 A ATOM 44 C LIG 1 10.431 -2.458 -4.529 0.00 0.00 +0.000 A ATOM 45 C LIG 1 11.070 -1.491 -5.303 0.00 0.00 +0.000 A ATOM 46 C LIG 1 10.898 -0.140 -5.007 0.00 0.00 +0.000 A ATOM 47 C LIG 1 10.091 0.244 -3.934 0.00 0.00 +0.005 A ENDBRANCH 41 42 ENDBRANCH 36 41 ENDBRANCH 29 31 ENDBRANCH 28 29 BRANCH 28 48 ATOM 48 C LIG 1 0.616 0.173 3.418 0.00 0.00 +0.028 C BRANCH 48 49 ATOM 49 C LIG 1 1.220 -0.600 4.601 0.00 0.00 +0.003 C BRANCH 49 50 ATOM 50 C LIG 1 0.734 -0.079 5.962 0.00 0.00 +0.015 C BRANCH 50 51 ATOM 51 C LIG 1 1.359 1.271 6.346 0.00 0.00 +0.084 C BRANCH 51 52 ATOM 52 N LIG 1 0.993 1.709 7.705 0.00 0.00 -0.308 NA ATOM 53 C LIG 1 -0.428 2.045 7.808 0.00 0.00 +0.104 C ATOM 54 C LIG 1 1.805 2.864 8.096 0.00 0.00 +0.104 C ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 28 48 ENDBRANCH 3 28 BRANCH 8 55 ATOM 55 O LIG 1 -4.068 -3.722 -1.542 0.00 0.00 -0.410 OA BRANCH 55 56 ATOM 56 C LIG 1 -5.431 -3.800 -1.849 0.00 0.00 +0.152 A ATOM 57 C LIG 1 -5.861 -3.995 -3.170 0.00 0.00 +0.091 A ATOM 58 CL LIG 1 -4.666 -4.119 -4.427 0.00 0.00 -0.079 Cl ATOM 59 C LIG 1 -7.245 -4.104 -3.461 0.00 0.00 +0.004 A ATOM 60 C LIG 1 -8.165 -4.027 -2.381 0.00 0.00 -0.016 A ATOM 61 C LIG 1 -9.544 -4.132 -2.627 0.00 0.00 +0.008 A ATOM 62 C LIG 1 -10.032 -4.309 -3.921 0.00 0.00 +0.001 A ATOM 63 C LIG 1 -9.148 -4.388 -4.988 0.00 0.00 +0.001 A ATOM 64 C LIG 1 -7.698 -3.855 -1.067 0.00 0.00 +0.012 A ATOM 65 C LIG 1 -7.774 -4.288 -4.762 0.00 0.00 +0.010 A ATOM 66 C LIG 1 -6.336 -3.747 -0.794 0.00 0.00 +0.048 A ENDBRANCH 55 56 ENDBRANCH 8 55 TORSDOF 18