REMARK Name = BDB061405 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.759 -1.420 1.155 0.00 0.00 -0.302 N ATOM 2 H LIG 1 1.434 -1.705 0.238 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 1.228 -0.242 1.653 0.00 0.00 +0.239 C ATOM 4 O LIG 1 1.815 0.454 2.476 0.00 0.00 -0.273 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.151 0.101 1.062 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 O LIG 1 -0.785 1.255 1.588 0.00 0.00 -0.371 OA BRANCH 6 7 ATOM 7 C LIG 1 -0.227 2.485 1.126 0.00 0.00 +0.162 C BRANCH 7 8 ATOM 8 C LIG 1 -0.938 2.982 -0.134 0.00 0.00 +0.056 C BRANCH 8 9 ATOM 9 C LIG 1 -2.271 3.676 0.158 0.00 0.00 +0.162 C BRANCH 9 10 ATOM 10 O LIG 1 -3.166 2.910 0.954 0.00 0.00 -0.376 OA BRANCH 10 11 ATOM 11 C LIG 1 -3.791 1.842 0.251 0.00 0.00 +0.201 C BRANCH 11 12 ATOM 12 C LIG 1 -4.617 1.012 1.227 0.00 0.00 +0.260 C BRANCH 12 13 ATOM 13 O LIG 1 -5.306 -0.010 0.493 0.00 0.00 -0.462 OA BRANCH 13 14 ATOM 14 C LIG 1 -6.025 -0.870 1.270 0.00 0.00 +0.310 C ATOM 15 O LIG 1 -6.094 -0.824 2.490 0.00 0.00 -0.251 OA BRANCH 14 16 ATOM 16 C LIG 1 -6.724 -1.883 0.407 0.00 0.00 +0.155 C BRANCH 16 17 ATOM 17 C LIG 1 -7.937 -1.242 -0.266 0.00 0.00 +0.184 C ATOM 18 C LIG 1 -8.476 -2.109 -1.359 0.00 0.00 +0.164 A ATOM 19 N LIG 1 -9.526 -1.698 -2.166 0.00 0.00 -0.275 N ATOM 20 C LIG 1 -9.614 -2.695 -3.131 0.00 0.00 +0.135 A ATOM 21 N LIG 1 -8.703 -3.618 -2.895 0.00 0.00 -0.134 NA ATOM 22 C LIG 1 -10.623 -2.788 -4.212 0.00 0.00 +0.088 C ATOM 23 C LIG 1 -10.222 -0.497 -1.983 0.00 0.00 +0.097 A ATOM 24 S LIG 1 -10.900 0.297 -3.307 0.00 0.00 -0.075 S ATOM 25 C LIG 1 -11.293 1.667 -2.371 0.00 0.00 -0.008 A ATOM 26 C LIG 1 -10.933 1.511 -1.039 0.00 0.00 -0.029 A ATOM 27 C LIG 1 -11.108 2.584 -0.005 0.00 0.00 +0.045 C ATOM 28 C LIG 1 -11.926 2.850 -3.030 0.00 0.00 +0.052 C ATOM 29 C LIG 1 -10.376 0.188 -0.788 0.00 0.00 +0.035 A ATOM 30 C LIG 1 -10.041 -0.382 0.526 0.00 0.00 +0.076 C ATOM 31 N LIG 1 -7.995 -3.255 -1.788 0.00 0.00 -0.132 NA ATOM 32 N LIG 1 -8.958 -1.035 0.759 0.00 0.00 -0.271 NA BRANCH 30 33 ATOM 33 C LIG 1 -11.021 -0.239 1.646 0.00 0.00 +0.001 A ATOM 34 C LIG 1 -12.404 -0.256 1.416 0.00 0.00 +0.011 A ATOM 35 C LIG 1 -13.292 -0.136 2.489 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -12.801 -0.010 3.788 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -13.899 0.141 5.104 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -11.428 -0.013 4.028 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -10.538 -0.133 2.958 0.00 0.00 +0.011 A ENDBRANCH 30 33 ENDBRANCH 16 17 ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 3 5 BRANCH 1 40 ATOM 40 C LIG 1 3.148 -1.780 1.461 0.00 0.00 +0.164 C BRANCH 40 43 ATOM 41 C LIG 1 5.989 0.247 -0.230 0.00 0.00 +0.164 C ATOM 42 N LIG 1 5.127 -0.394 0.757 0.00 0.00 -0.286 N ATOM 43 C LIG 1 3.998 -1.076 0.371 0.00 0.00 +0.237 C ATOM 44 O LIG 1 3.655 -1.121 -0.817 0.00 0.00 -0.274 OA ATOM 45 C LIG 1 5.518 -0.029 2.110 0.00 0.00 +0.140 C ATOM 46 C LIG 1 6.835 0.737 1.950 0.00 0.00 +0.134 C ATOM 47 C LIG 1 6.710 1.341 0.552 0.00 0.00 +0.065 C BRANCH 41 50 ATOM 48 N LIG 1 7.586 -0.345 -1.990 0.00 0.00 -0.307 N ATOM 49 H LIG 1 7.399 0.593 -2.319 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 7.016 -0.752 -0.800 0.00 0.00 +0.234 C ATOM 51 O LIG 1 7.350 -1.777 -0.210 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 8.743 -1.024 -2.552 0.00 0.00 +0.100 C ATOM 53 C LIG 1 8.589 -1.148 -4.069 0.00 0.00 +0.033 C BRANCH 52 57 ATOM 54 C LIG 1 12.293 1.060 -1.141 0.00 0.00 -0.010 A ATOM 55 C LIG 1 11.683 1.449 -2.340 0.00 0.00 +0.009 A ATOM 56 C LIG 1 10.548 0.782 -2.815 0.00 0.00 +0.006 A ATOM 57 C LIG 1 10.002 -0.297 -2.105 0.00 0.00 -0.027 A ATOM 58 C LIG 1 10.612 -0.675 -0.897 0.00 0.00 +0.006 A ATOM 59 C LIG 1 11.745 -0.008 -0.422 0.00 0.00 +0.009 A BRANCH 54 62 ATOM 60 C LIG 1 12.647 2.650 1.651 0.00 0.00 +0.067 C ATOM 61 C LIG 1 13.649 2.449 0.569 0.00 0.00 +0.053 A ATOM 62 C LIG 1 13.464 1.769 -0.628 0.00 0.00 +0.042 A ATOM 63 S LIG 1 14.915 1.824 -1.550 0.00 0.00 -0.075 S ATOM 64 C LIG 1 15.659 2.728 -0.303 0.00 0.00 +0.156 A ATOM 65 N LIG 1 14.914 2.994 0.746 0.00 0.00 -0.252 NA ENDBRANCH 54 62 ENDBRANCH 52 57 ENDBRANCH 48 52 ENDBRANCH 41 50 BRANCH 46 66 ATOM 66 O LIG 1 6.998 1.769 2.907 0.00 0.00 -0.390 OA ATOM 67 H LIG 1 6.991 1.360 3.791 0.00 0.00 +0.210 HD ENDBRANCH 46 66 ENDBRANCH 40 43 BRANCH 40 68 ATOM 68 C LIG 1 3.357 -3.328 1.510 0.00 0.00 -0.011 C ATOM 69 C LIG 1 4.811 -3.662 1.892 0.00 0.00 +0.013 C ATOM 70 C LIG 1 3.037 -4.023 0.172 0.00 0.00 +0.013 C ATOM 71 C LIG 1 2.438 -3.930 2.597 0.00 0.00 +0.013 C ENDBRANCH 40 68 ENDBRANCH 1 40 TORSDOF 21