REMARK Name = BDB015292 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.655 1.064 4.668 0.00 0.00 +0.250 C ATOM 2 N LIG 1 -1.489 1.777 4.556 0.00 0.00 -0.261 N ATOM 3 H LIG 1 -1.191 2.272 5.383 0.00 0.00 +0.157 HD ATOM 4 O LIG 1 -3.228 0.977 5.752 0.00 0.00 -0.270 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -6.370 1.478 -1.668 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -5.848 0.688 -0.634 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -6.124 -0.765 -0.460 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -4.898 -1.545 0.049 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -4.346 -0.901 1.289 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -4.285 0.504 1.309 0.00 0.00 -0.026 A ATOM 11 C LIG 1 -3.727 1.151 2.417 0.00 0.00 +0.018 A ATOM 12 C LIG 1 -3.254 0.393 3.495 0.00 0.00 +0.037 A ATOM 13 C LIG 1 -3.351 -1.001 3.489 0.00 0.00 +0.013 A ATOM 14 C LIG 1 -3.879 -1.651 2.374 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -4.725 1.281 0.095 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -5.711 2.414 -2.119 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -7.364 -0.998 0.439 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -7.768 -2.309 0.589 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -7.164 -3.076 0.331 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -8.035 -0.074 0.901 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -8.951 -2.641 1.373 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.590 -3.942 0.918 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -10.246 -4.780 1.841 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -10.865 -5.953 1.389 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.871 -6.288 0.033 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -10.250 -5.450 -0.884 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -10.287 -4.473 3.322 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -9.846 -3.053 3.671 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -9.623 -4.284 -0.447 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -8.611 -2.665 2.871 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 -7.806 1.150 -2.191 0.00 0.00 +0.164 C BRANCH 31 32 ATOM 32 C LIG 1 -8.176 1.609 -3.644 0.00 0.00 -0.011 C ATOM 33 C LIG 1 -7.173 0.973 -4.632 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -9.585 1.071 -3.998 0.00 0.00 +0.013 C ATOM 35 C LIG 1 -8.188 3.126 -3.896 0.00 0.00 +0.013 C ENDBRANCH 31 32 BRANCH 31 37 ATOM 36 C LIG 1 -9.099 2.707 -0.682 0.00 0.00 +0.230 C ATOM 37 N LIG 1 -8.804 1.446 -1.153 0.00 0.00 -0.302 N ATOM 38 H LIG 1 -8.844 0.760 -0.406 0.00 0.00 +0.150 HD ATOM 39 O LIG 1 -8.545 3.730 -1.079 0.00 0.00 -0.274 OA BRANCH 36 40 ATOM 40 C LIG 1 -10.146 2.725 0.477 0.00 0.00 +0.137 C ATOM 41 C LIG 1 -11.239 1.661 0.359 0.00 0.00 +0.034 C BRANCH 40 43 ATOM 42 C LIG 1 -11.560 4.506 -0.486 0.00 0.00 +0.101 C ATOM 43 N LIG 1 -10.721 4.086 0.635 0.00 0.00 -0.309 NA ATOM 44 H LIG 1 -9.923 4.729 0.679 0.00 0.00 +0.122 HD ENDBRANCH 40 43 ENDBRANCH 36 40 ENDBRANCH 31 37 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 2 45 ATOM 45 C LIG 1 -0.604 1.702 3.522 0.00 0.00 +0.165 A ATOM 46 S LIG 1 0.805 2.639 3.728 0.00 0.00 -0.047 S ATOM 47 C LIG 1 1.398 2.051 2.228 0.00 0.00 +0.095 A ATOM 48 C LIG 1 0.455 1.208 1.672 0.00 0.00 +0.133 A ATOM 49 N LIG 1 -0.679 0.997 2.425 0.00 0.00 -0.232 NA BRANCH 47 50 ATOM 50 C LIG 1 2.687 2.463 1.720 0.00 0.00 +0.253 C ATOM 51 N LIG 1 3.229 1.601 0.789 0.00 0.00 -0.306 N ATOM 52 H LIG 1 2.845 0.668 0.717 0.00 0.00 +0.149 HD ATOM 53 O LIG 1 3.279 3.481 2.069 0.00 0.00 -0.270 OA BRANCH 51 54 ATOM 54 C LIG 1 4.483 1.870 0.116 0.00 0.00 +0.093 C ATOM 55 C LIG 1 4.694 0.971 -1.101 0.00 0.00 +0.131 C ATOM 56 N LIG 1 6.124 0.983 -1.300 0.00 0.00 -0.287 N ATOM 57 C LIG 1 6.664 0.628 -2.515 0.00 0.00 +0.237 C ATOM 58 O LIG 1 5.945 0.198 -3.425 0.00 0.00 -0.274 OA ATOM 59 C LIG 1 6.832 1.256 -0.045 0.00 0.00 +0.164 C ATOM 60 C LIG 1 5.726 1.598 0.968 0.00 0.00 +0.055 C BRANCH 59 61 ATOM 61 C LIG 1 7.595 0.011 0.467 0.00 0.00 +0.234 C ATOM 62 N LIG 1 8.600 0.309 1.362 0.00 0.00 -0.307 N ATOM 63 H LIG 1 8.839 1.271 1.563 0.00 0.00 +0.149 HD ATOM 64 O LIG 1 7.294 -1.132 0.139 0.00 0.00 -0.274 OA BRANCH 62 65 ATOM 65 C LIG 1 9.492 -0.720 1.886 0.00 0.00 +0.103 C ATOM 66 C LIG 1 10.839 -0.092 2.211 0.00 0.00 -0.024 A ATOM 67 C LIG 1 11.255 0.141 3.535 0.00 0.00 -0.042 A ATOM 68 C LIG 1 12.502 0.743 3.774 0.00 0.00 +0.004 A ATOM 69 C LIG 1 13.317 1.132 2.712 0.00 0.00 +0.000 A ATOM 70 C LIG 1 12.908 0.912 1.400 0.00 0.00 +0.000 A ATOM 71 C LIG 1 10.430 -0.311 4.715 0.00 0.00 +0.035 C ATOM 72 C LIG 1 8.965 -0.554 4.356 0.00 0.00 +0.007 C ATOM 73 C LIG 1 11.675 0.308 1.153 0.00 0.00 +0.006 A ATOM 74 C LIG 1 8.863 -1.420 3.099 0.00 0.00 +0.027 C ENDBRANCH 62 65 ENDBRANCH 59 61 BRANCH 57 75 ATOM 75 C LIG 1 8.191 0.765 -2.732 0.00 0.00 +0.164 C BRANCH 75 76 ATOM 76 C LIG 1 8.574 1.974 -3.641 0.00 0.00 -0.011 C ATOM 77 C LIG 1 8.032 3.289 -3.045 0.00 0.00 +0.013 C ATOM 78 C LIG 1 8.040 1.827 -5.077 0.00 0.00 +0.013 C ATOM 79 C LIG 1 10.110 2.104 -3.709 0.00 0.00 +0.013 C ENDBRANCH 75 76 BRANCH 75 80 ATOM 80 N LIG 1 8.601 -0.520 -3.297 0.00 0.00 -0.302 N ATOM 81 H LIG 1 7.929 -0.962 -3.916 0.00 0.00 +0.150 HD ATOM 82 C LIG 1 9.623 -1.267 -2.759 0.00 0.00 +0.230 C ATOM 83 O LIG 1 10.413 -0.792 -1.944 0.00 0.00 -0.274 OA BRANCH 82 84 ATOM 84 C LIG 1 9.756 -2.708 -3.321 0.00 0.00 +0.137 C ATOM 85 C LIG 1 8.458 -3.505 -3.189 0.00 0.00 +0.034 C BRANCH 84 86 ATOM 86 N LIG 1 10.925 -3.400 -2.718 0.00 0.00 -0.309 NA ATOM 87 H LIG 1 11.678 -2.710 -2.674 0.00 0.00 +0.122 HD ATOM 88 C LIG 1 10.690 -3.875 -1.358 0.00 0.00 +0.101 C ENDBRANCH 84 86 ENDBRANCH 82 84 ENDBRANCH 75 80 ENDBRANCH 57 75 ENDBRANCH 51 54 ENDBRANCH 47 50 ENDBRANCH 2 45 TORSDOF 18