REMARK Name = BDB064391 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.308 0.764 -2.420 0.00 0.00 +0.003 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.618 1.284 -1.821 0.00 0.00 +0.019 C BRANCH 2 3 ATOM 3 C LIG 1 -2.613 1.787 -2.866 0.00 0.00 +0.104 C BRANCH 3 5 ATOM 4 C LIG 1 -4.887 1.279 -2.059 0.00 0.00 +0.215 C ATOM 5 N LIG 1 -3.861 2.184 -2.249 0.00 0.00 -0.315 N ATOM 6 H LIG 1 -3.856 3.018 -1.675 0.00 0.00 +0.149 HD ATOM 7 O LIG 1 -4.883 0.144 -2.526 0.00 0.00 -0.276 OA BRANCH 4 8 ATOM 8 C LIG 1 -6.065 1.853 -1.299 0.00 0.00 +0.130 C BRANCH 8 16 ATOM 9 C LIG 1 -10.077 -4.470 0.899 0.00 0.00 +0.052 C ATOM 10 C LIG 1 -9.356 -3.160 0.930 0.00 0.00 -0.008 A ATOM 11 C LIG 1 -9.771 -1.932 0.430 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -11.071 -1.728 -0.293 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -8.790 -0.888 0.697 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -8.973 0.557 0.467 0.00 0.00 +0.076 C ATOM 15 N LIG 1 -8.082 1.314 -0.079 0.00 0.00 -0.271 NA ATOM 16 C LIG 1 -6.802 0.754 -0.528 0.00 0.00 +0.183 C ATOM 17 C LIG 1 -6.010 0.292 0.657 0.00 0.00 +0.163 A ATOM 18 N LIG 1 -6.416 -0.790 1.420 0.00 0.00 -0.275 N ATOM 19 C LIG 1 -5.347 -1.009 2.281 0.00 0.00 +0.135 A ATOM 20 C LIG 1 -5.260 -2.049 3.333 0.00 0.00 +0.088 C ATOM 21 N LIG 1 -4.428 -0.082 2.086 0.00 0.00 -0.134 NA ATOM 22 N LIG 1 -4.844 0.735 1.076 0.00 0.00 -0.132 NA ATOM 23 C LIG 1 -7.641 -1.445 1.237 0.00 0.00 +0.097 A ATOM 24 S LIG 1 -7.800 -3.079 1.623 0.00 0.00 -0.075 S BRANCH 14 25 ATOM 25 C LIG 1 -10.243 1.199 0.931 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -10.905 0.760 2.086 0.00 0.00 +0.011 A ATOM 27 C LIG 1 -12.073 1.402 2.510 0.00 0.00 +0.020 A ATOM 28 C LIG 1 -12.571 2.488 1.790 0.00 0.00 +0.041 A ATOM 29 CL LIG 1 -14.002 3.284 2.321 0.00 0.00 -0.084 Cl ATOM 30 C LIG 1 -11.912 2.942 0.649 0.00 0.00 +0.020 A ATOM 31 C LIG 1 -10.745 2.301 0.221 0.00 0.00 +0.011 A ENDBRANCH 14 25 ENDBRANCH 8 16 ENDBRANCH 4 8 ENDBRANCH 3 5 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 32 ATOM 32 C LIG 1 0.451 1.742 -3.324 0.00 0.00 +0.019 C BRANCH 32 33 ATOM 33 C LIG 1 0.807 3.086 -2.683 0.00 0.00 +0.101 C BRANCH 33 34 ATOM 34 N LIG 1 1.707 2.943 -1.548 0.00 0.00 -0.344 N ATOM 35 H LIG 1 1.290 2.471 -0.750 0.00 0.00 +0.146 HD BRANCH 34 36 ATOM 36 C LIG 1 3.064 2.667 -1.690 0.00 0.00 +0.027 A ATOM 37 C LIG 1 3.808 2.367 -0.540 0.00 0.00 +0.023 A ATOM 38 C LIG 1 5.191 2.155 -0.592 0.00 0.00 +0.006 A ATOM 39 C LIG 1 5.878 2.247 -1.806 0.00 0.00 -0.043 A ATOM 40 C LIG 1 5.152 2.584 -2.953 0.00 0.00 +0.006 A ATOM 41 C LIG 1 3.769 2.802 -2.889 0.00 0.00 +0.023 A BRANCH 39 42 ATOM 42 C LIG 1 7.378 2.070 -1.881 0.00 0.00 +0.070 C BRANCH 42 43 ATOM 43 C LIG 1 7.912 0.811 -1.227 0.00 0.00 -0.043 A ATOM 44 C LIG 1 8.792 0.906 -0.132 0.00 0.00 +0.010 A ATOM 45 C LIG 1 9.280 -0.262 0.428 0.00 0.00 -0.018 A ATOM 46 C LIG 1 10.200 -0.450 1.588 0.00 0.00 +0.144 C ATOM 47 N LIG 1 10.416 -1.895 1.598 0.00 0.00 -0.282 N ATOM 48 C LIG 1 9.570 -2.542 0.703 0.00 0.00 +0.248 C ATOM 49 O LIG 1 9.387 -3.736 0.569 0.00 0.00 -0.270 OA ATOM 50 C LIG 1 8.900 -1.500 -0.082 0.00 0.00 +0.042 A ATOM 51 C LIG 1 8.035 -1.635 -1.150 0.00 0.00 +0.013 A ATOM 52 C LIG 1 7.541 -0.462 -1.728 0.00 0.00 +0.005 A BRANCH 47 53 ATOM 53 C LIG 1 11.103 -2.595 2.689 0.00 0.00 +0.163 C ATOM 54 C LIG 1 11.900 -1.639 3.590 0.00 0.00 +0.240 C ATOM 55 O LIG 1 11.363 -0.898 4.414 0.00 0.00 -0.273 OA ATOM 56 N LIG 1 13.246 -1.522 3.330 0.00 0.00 -0.255 N ATOM 57 H LIG 1 13.738 -0.815 3.858 0.00 0.00 +0.158 HD ATOM 58 C LIG 1 13.937 -2.048 2.268 0.00 0.00 +0.219 C ATOM 59 O LIG 1 15.063 -1.641 1.991 0.00 0.00 -0.275 OA ATOM 60 C LIG 1 13.219 -3.078 1.432 0.00 0.00 +0.098 C ATOM 61 C LIG 1 12.054 -3.694 2.196 0.00 0.00 +0.041 C ENDBRANCH 47 53 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 13