REMARK Name = BDB060418 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.596 2.883 1.980 0.00 0.00 +0.000 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.499 1.670 2.213 0.00 0.00 +0.000 C BRANCH 2 3 ATOM 3 C LIG 1 -4.162 1.098 0.956 0.00 0.00 +0.000 C BRANCH 3 4 ATOM 4 C LIG 1 -3.353 -0.010 0.277 0.00 0.00 +0.000 C BRANCH 4 5 ATOM 5 C LIG 1 -4.150 -0.787 -0.777 0.00 0.00 +0.000 C BRANCH 5 6 ATOM 6 C LIG 1 -4.611 0.068 -1.962 0.00 0.00 +0.009 C BRANCH 6 7 ATOM 7 C LIG 1 -5.198 -0.763 -3.106 0.00 0.00 +0.096 C BRANCH 7 8 ATOM 8 C LIG 1 -6.524 -1.391 -2.727 0.00 0.00 +0.214 C ATOM 9 N LIG 1 -6.423 -2.700 -2.306 0.00 0.00 -0.304 N ATOM 10 H LIG 1 -5.497 -3.034 -2.057 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -7.586 -0.777 -2.783 0.00 0.00 -0.276 OA BRANCH 9 12 ATOM 12 C LIG 1 -7.521 -3.333 -1.577 0.00 0.00 +0.164 C BRANCH 12 13 ATOM 13 C LIG 1 -7.056 -3.372 -0.099 0.00 0.00 +0.237 C ATOM 14 N LIG 1 -7.864 -2.819 0.867 0.00 0.00 -0.286 N ATOM 15 C LIG 1 -9.037 -1.970 0.674 0.00 0.00 +0.164 C ATOM 16 C LIG 1 -9.682 -1.937 2.057 0.00 0.00 +0.065 C ATOM 17 C LIG 1 -8.479 -1.955 2.999 0.00 0.00 +0.134 C ATOM 18 C LIG 1 -7.475 -2.853 2.270 0.00 0.00 +0.140 C ATOM 19 O LIG 1 -5.964 -3.874 0.194 0.00 0.00 -0.274 OA BRANCH 15 20 ATOM 20 C LIG 1 -8.639 -0.531 0.270 0.00 0.00 +0.234 C ATOM 21 N LIG 1 -9.683 0.217 -0.230 0.00 0.00 -0.310 N ATOM 22 H LIG 1 -10.481 -0.274 -0.613 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 -7.517 -0.069 0.465 0.00 0.00 -0.274 OA BRANCH 21 24 ATOM 24 C LIG 1 -9.449 1.550 -0.740 0.00 0.00 +0.139 C BRANCH 24 25 ATOM 25 C LIG 1 -10.728 2.344 -0.682 0.00 0.00 -0.030 A ATOM 26 C LIG 1 -11.575 2.430 -1.795 0.00 0.00 +0.006 A ATOM 27 C LIG 1 -12.787 3.124 -1.710 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -13.169 3.736 -0.510 0.00 0.00 -0.010 A ATOM 29 C LIG 1 -12.327 3.647 0.605 0.00 0.00 +0.009 A ATOM 30 C LIG 1 -11.118 2.953 0.520 0.00 0.00 +0.006 A BRANCH 28 31 ATOM 31 C LIG 1 -14.451 4.420 -0.402 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -15.644 3.990 0.159 0.00 0.00 +0.053 A ATOM 33 C LIG 1 -15.904 2.670 0.794 0.00 0.00 +0.067 C ATOM 34 N LIG 1 -16.682 4.909 0.097 0.00 0.00 -0.252 NA ATOM 35 C LIG 1 -16.262 6.008 -0.486 0.00 0.00 +0.156 A ATOM 36 S LIG 1 -14.630 6.015 -1.007 0.00 0.00 -0.075 S ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 15 20 BRANCH 17 37 ATOM 37 O LIG 1 -8.847 -2.481 4.263 0.00 0.00 -0.390 OA ATOM 38 H LIG 1 -9.437 -1.833 4.689 0.00 0.00 +0.210 HD ENDBRANCH 17 37 ENDBRANCH 12 13 BRANCH 12 39 ATOM 39 C LIG 1 -7.894 -4.737 -2.141 0.00 0.00 -0.011 C ATOM 40 C LIG 1 -6.715 -5.730 -2.135 0.00 0.00 +0.013 C ATOM 41 C LIG 1 -9.045 -5.344 -1.317 0.00 0.00 +0.013 C ATOM 42 C LIG 1 -8.388 -4.585 -3.596 0.00 0.00 +0.013 C ENDBRANCH 12 39 ENDBRANCH 9 12 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 43 ATOM 43 C LIG 1 -1.300 2.640 1.206 0.00 0.00 +0.009 C BRANCH 43 44 ATOM 44 C LIG 1 -0.392 1.600 1.858 0.00 0.00 +0.096 C BRANCH 44 47 ATOM 45 N LIG 1 1.795 0.585 1.780 0.00 0.00 -0.312 N ATOM 46 H LIG 1 1.362 -0.106 2.379 0.00 0.00 +0.149 HD ATOM 47 C LIG 1 0.984 1.552 1.219 0.00 0.00 +0.213 C ATOM 48 O LIG 1 1.344 2.295 0.314 0.00 0.00 -0.276 OA BRANCH 45 52 ATOM 49 N LIG 1 5.469 -1.131 0.605 0.00 0.00 -0.330 N ATOM 50 C LIG 1 4.623 -0.612 -0.485 0.00 0.00 +0.107 C ATOM 51 C LIG 1 3.181 -0.393 -0.024 0.00 0.00 +0.041 C ATOM 52 C LIG 1 3.161 0.360 1.313 0.00 0.00 +0.076 C ATOM 53 C LIG 1 3.996 -0.348 2.396 0.00 0.00 +0.041 C ATOM 54 C LIG 1 4.784 -1.527 1.832 0.00 0.00 +0.107 C BRANCH 49 59 ATOM 55 C LIG 1 8.914 -0.578 -0.730 0.00 0.00 +0.143 A ATOM 56 C LIG 1 9.666 -0.396 0.448 0.00 0.00 +0.076 A ATOM 57 C LIG 1 8.994 -0.475 1.664 0.00 0.00 +0.029 A ATOM 58 C LIG 1 7.612 -0.712 1.716 0.00 0.00 +0.025 A ATOM 59 C LIG 1 6.839 -0.884 0.561 0.00 0.00 +0.033 A ATOM 60 C LIG 1 7.530 -0.814 -0.663 0.00 0.00 +0.070 A BRANCH 55 62 ATOM 61 C LIG 1 8.972 -0.850 -3.103 0.00 0.00 +0.277 C ATOM 62 O LIG 1 9.641 -0.498 -1.899 0.00 0.00 -0.493 OA ENDBRANCH 55 62 BRANCH 56 63 ATOM 63 N LIG 1 11.047 -0.172 0.336 0.00 0.00 -0.281 N ATOM 64 H LIG 1 11.374 -0.067 -0.616 0.00 0.00 +0.155 HD BRANCH 63 65 ATOM 65 C LIG 1 12.099 -0.081 1.234 0.00 0.00 +0.221 A ATOM 66 N LIG 1 13.302 0.168 0.685 0.00 0.00 -0.198 NA ATOM 67 C LIG 1 14.387 0.262 1.488 0.00 0.00 +0.147 A ATOM 68 C LIG 1 14.276 0.081 2.861 0.00 0.00 +0.099 A ATOM 69 CL LIG 1 15.609 0.147 3.945 0.00 0.00 -0.078 Cl ATOM 70 C LIG 1 13.011 -0.165 3.335 0.00 0.00 +0.137 A ATOM 71 N LIG 1 11.918 -0.247 2.552 0.00 0.00 -0.221 NA BRANCH 67 72 ATOM 72 N LIG 1 15.673 0.507 0.930 0.00 0.00 -0.298 N ATOM 73 H LIG 1 16.168 1.181 1.531 0.00 0.00 +0.154 HD BRANCH 72 74 ATOM 74 C LIG 1 16.078 0.582 -0.424 0.00 0.00 +0.043 A ATOM 75 C LIG 1 17.241 1.303 -0.779 0.00 0.00 +0.032 A ATOM 76 C LIG 1 17.676 1.318 -2.117 0.00 0.00 +0.013 A ATOM 77 C LIG 1 16.980 0.623 -3.102 0.00 0.00 +0.001 A ATOM 78 C LIG 1 15.853 -0.111 -2.757 0.00 0.00 +0.002 A ATOM 79 C LIG 1 15.416 -0.138 -1.430 0.00 0.00 +0.024 A BRANCH 75 80 ATOM 80 P LIG 1 18.174 2.187 0.445 0.00 0.00 +0.112 P ATOM 81 O LIG 1 17.480 2.356 1.777 0.00 0.00 -0.317 OA ATOM 82 C LIG 1 18.664 3.797 -0.186 0.00 0.00 +0.086 C ATOM 83 C LIG 1 19.743 1.337 0.680 0.00 0.00 +0.086 C ENDBRANCH 75 80 ENDBRANCH 72 74 ENDBRANCH 67 72 ENDBRANCH 63 65 ENDBRANCH 56 63 ENDBRANCH 49 59 ENDBRANCH 45 52 ENDBRANCH 44 47 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 26