REMARK Name = BDB064266 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.687 0.383 -0.795 0.00 0.00 -0.304 N ATOM 2 H LIG 1 3.511 0.995 -1.577 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 3.353 -0.933 -1.000 0.00 0.00 +0.214 C ATOM 4 O LIG 1 3.723 -1.867 -0.302 0.00 0.00 -0.276 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 2.483 -1.186 -2.223 0.00 0.00 +0.096 C BRANCH 5 6 ATOM 6 C LIG 1 1.377 -0.166 -2.504 0.00 0.00 +0.009 C BRANCH 6 7 ATOM 7 C LIG 1 0.432 0.147 -1.338 0.00 0.00 +0.000 C BRANCH 7 8 ATOM 8 C LIG 1 -0.362 -1.061 -0.837 0.00 0.00 +0.000 C BRANCH 8 9 ATOM 9 C LIG 1 -1.318 -0.711 0.316 0.00 0.00 +0.000 C BRANCH 9 10 ATOM 10 C LIG 1 -2.490 0.176 -0.116 0.00 0.00 +0.000 C BRANCH 10 11 ATOM 11 C LIG 1 -3.417 0.572 1.034 0.00 0.00 +0.003 C BRANCH 11 12 ATOM 12 C LIG 1 -4.135 -0.612 1.687 0.00 0.00 +0.041 C BRANCH 12 13 ATOM 13 C LIG 1 -5.173 -0.157 2.718 0.00 0.00 +0.229 C BRANCH 13 14 ATOM 14 O LIG 1 -6.217 0.623 2.128 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 -7.248 -0.017 1.499 0.00 0.00 +0.123 A ATOM 16 C LIG 1 -7.445 -1.397 1.424 0.00 0.00 +0.074 A ATOM 17 C LIG 1 -8.524 -1.954 0.746 0.00 0.00 +0.078 A ATOM 18 C LIG 1 -9.446 -1.104 0.123 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -10.492 -1.761 -0.549 0.00 0.00 +0.082 A ATOM 20 N LIG 1 -10.605 -3.107 -0.603 0.00 0.00 -0.235 NA ATOM 21 C LIG 1 -9.660 -3.801 0.036 0.00 0.00 +0.222 A ATOM 22 C LIG 1 -9.256 0.297 0.199 0.00 0.00 +0.016 A ATOM 23 N LIG 1 -8.625 -3.287 0.709 0.00 0.00 -0.235 NA ATOM 24 C LIG 1 -8.165 0.830 0.883 0.00 0.00 +0.046 A BRANCH 19 25 ATOM 25 C LIG 1 -11.565 -1.057 -1.269 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -12.570 -0.356 -0.573 0.00 0.00 +0.014 A ATOM 27 C LIG 1 -13.615 0.312 -1.243 0.00 0.00 -0.030 A ATOM 28 C LIG 1 -13.639 0.237 -2.648 0.00 0.00 +0.062 A ATOM 29 C LIG 1 -12.649 -0.455 -3.357 0.00 0.00 +0.016 A ATOM 30 C LIG 1 -11.624 -1.101 -2.668 0.00 0.00 +0.011 A BRANCH 27 31 ATOM 31 C LIG 1 -14.693 1.039 -0.462 0.00 0.00 +0.020 C ATOM 32 C LIG 1 -14.176 1.938 0.682 0.00 0.00 +0.008 C ATOM 33 C LIG 1 -14.737 1.337 1.965 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -16.044 0.704 1.522 0.00 0.00 +0.001 C ATOM 35 C LIG 1 -15.678 0.056 0.195 0.00 0.00 +0.008 C ENDBRANCH 27 31 BRANCH 28 36 ATOM 36 C LIG 1 -14.716 0.858 -3.443 0.00 0.00 +0.337 C ATOM 37 O LIG 1 -14.773 2.045 -3.693 0.00 0.00 -0.245 OA BRANCH 36 38 ATOM 38 O LIG 1 -15.614 -0.065 -3.842 0.00 0.00 -0.477 OA ATOM 39 H LIG 1 -15.427 -0.965 -3.514 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 28 36 ENDBRANCH 19 25 ENDBRANCH 14 15 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 4.619 0.932 0.203 0.00 0.00 +0.164 C BRANCH 40 43 ATOM 41 C LIG 1 8.260 1.949 -0.742 0.00 0.00 +0.164 C ATOM 42 N LIG 1 6.861 2.001 -0.295 0.00 0.00 -0.286 N ATOM 43 C LIG 1 6.060 0.877 -0.380 0.00 0.00 +0.237 C ATOM 44 O LIG 1 6.506 -0.151 -0.903 0.00 0.00 -0.274 OA ATOM 45 C LIG 1 6.447 3.384 -0.069 0.00 0.00 +0.140 C ATOM 46 C LIG 1 7.410 4.193 -0.934 0.00 0.00 +0.134 C ATOM 47 C LIG 1 8.712 3.414 -0.835 0.00 0.00 +0.065 C BRANCH 41 50 ATOM 48 N LIG 1 9.147 -0.196 0.006 0.00 0.00 -0.310 N ATOM 49 H LIG 1 8.358 -0.570 -0.521 0.00 0.00 +0.149 HD ATOM 50 C LIG 1 9.102 1.156 0.274 0.00 0.00 +0.234 C ATOM 51 O LIG 1 9.616 1.667 1.269 0.00 0.00 -0.274 OA BRANCH 48 52 ATOM 52 C LIG 1 9.884 -1.111 0.845 0.00 0.00 +0.139 C BRANCH 52 56 ATOM 53 C LIG 1 14.040 -0.992 -0.363 0.00 0.00 -0.010 A ATOM 54 C LIG 1 13.613 -0.310 0.784 0.00 0.00 +0.009 A ATOM 55 C LIG 1 12.276 -0.368 1.186 0.00 0.00 +0.006 A ATOM 56 C LIG 1 11.343 -1.122 0.460 0.00 0.00 -0.030 A ATOM 57 C LIG 1 11.775 -1.822 -0.674 0.00 0.00 +0.006 A ATOM 58 C LIG 1 13.112 -1.757 -1.082 0.00 0.00 +0.009 A BRANCH 53 61 ATOM 59 C LIG 1 16.732 -2.063 1.075 0.00 0.00 +0.067 C ATOM 60 C LIG 1 16.605 -1.322 -0.209 0.00 0.00 +0.053 A ATOM 61 C LIG 1 15.429 -0.886 -0.806 0.00 0.00 +0.042 A ATOM 62 S LIG 1 15.796 -0.076 -2.279 0.00 0.00 -0.075 S ATOM 63 C LIG 1 17.459 -0.383 -2.018 0.00 0.00 +0.156 A ATOM 64 N LIG 1 17.764 -1.037 -0.919 0.00 0.00 -0.252 NA ENDBRANCH 53 61 ENDBRANCH 52 56 ENDBRANCH 48 52 ENDBRANCH 41 50 BRANCH 46 65 ATOM 65 O LIG 1 6.960 4.221 -2.291 0.00 0.00 -0.390 OA ATOM 66 H LIG 1 6.799 3.306 -2.580 0.00 0.00 +0.210 HD ENDBRANCH 46 65 ENDBRANCH 40 43 BRANCH 40 67 ATOM 67 C LIG 1 4.506 0.485 1.706 0.00 0.00 -0.011 C ATOM 68 C LIG 1 3.029 0.285 2.112 0.00 0.00 +0.013 C ATOM 69 C LIG 1 5.067 1.615 2.608 0.00 0.00 +0.013 C ATOM 70 C LIG 1 5.316 -0.777 2.061 0.00 0.00 +0.013 C ENDBRANCH 40 67 ENDBRANCH 1 40 TORSDOF 23