REMARK Name = BDB026576 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.664 -3.624 1.437 0.00 0.00 +0.239 C ATOM 2 N LIG 1 2.426 -2.380 0.880 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.785 -1.775 1.383 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 3.694 -4.259 1.225 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.510 -4.161 2.296 0.00 0.00 +0.255 C BRANCH 5 6 ATOM 6 O LIG 1 0.932 -5.353 1.778 0.00 0.00 -0.368 OA BRANCH 6 7 ATOM 7 C LIG 1 0.050 -5.110 0.681 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 C LIG 1 -1.396 -4.979 1.164 0.00 0.00 +0.188 C BRANCH 8 9 ATOM 9 O LIG 1 -2.225 -4.448 0.129 0.00 0.00 -0.374 OA BRANCH 9 10 ATOM 10 C LIG 1 -2.393 -3.034 0.233 0.00 0.00 +0.201 C BRANCH 10 11 ATOM 11 C LIG 1 -3.060 -2.514 -1.038 0.00 0.00 +0.257 C BRANCH 11 12 ATOM 12 O LIG 1 -3.384 -1.128 -0.898 0.00 0.00 -0.490 OA BRANCH 12 21 ATOM 13 C LIG 1 -10.608 1.352 -0.399 0.00 0.00 +0.112 A ATOM 14 N LIG 1 -9.839 2.369 -0.939 0.00 0.00 -0.220 NA ATOM 15 C LIG 1 -8.630 1.876 -0.937 0.00 0.00 +0.179 A ATOM 16 S LIG 1 -7.085 2.471 -1.458 0.00 0.00 -0.049 S ATOM 17 C LIG 1 -6.370 0.890 -0.988 0.00 0.00 +0.043 A ATOM 18 C LIG 1 -7.320 0.009 -0.449 0.00 0.00 +0.063 A ATOM 19 C LIG 1 -7.003 -1.264 -0.015 0.00 0.00 +0.031 A ATOM 20 C LIG 1 -5.670 -1.668 -0.146 0.00 0.00 +0.048 A ATOM 21 C LIG 1 -4.705 -0.812 -0.715 0.00 0.00 +0.122 A ATOM 22 C LIG 1 -5.053 0.485 -1.119 0.00 0.00 +0.062 A ATOM 23 N LIG 1 -8.571 0.609 -0.443 0.00 0.00 -0.293 N ATOM 24 C LIG 1 -9.825 0.246 -0.076 0.00 0.00 +0.123 A BRANCH 13 33 ATOM 25 C LIG 1 -12.979 2.488 -0.399 0.00 0.00 +0.132 A ATOM 26 N LIG 1 -14.219 1.888 -0.163 0.00 0.00 -0.287 N ATOM 27 C LIG 1 -13.985 0.555 0.154 0.00 0.00 +0.141 A ATOM 28 C LIG 1 -15.108 -0.270 0.453 0.00 0.00 +0.065 A ATOM 29 C LIG 1 -16.356 0.241 0.411 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -16.571 1.644 0.064 0.00 0.00 +0.037 A ATOM 31 N LIG 1 -12.708 0.265 0.114 0.00 0.00 -0.224 NA ATOM 32 C LIG 1 -15.512 2.427 -0.209 0.00 0.00 +0.096 A ATOM 33 C LIG 1 -12.068 1.440 -0.248 0.00 0.00 +0.131 A BRANCH 25 35 ATOM 34 C LIG 1 -11.675 4.546 -0.846 0.00 0.00 +0.127 C ATOM 35 N LIG 1 -12.918 3.821 -0.697 0.00 0.00 -0.331 N ATOM 36 H LIG 1 -13.739 4.417 -0.686 0.00 0.00 +0.147 HD ENDBRANCH 25 35 BRANCH 29 37 ATOM 37 C LIG 1 -17.486 -0.579 0.703 0.00 0.00 +0.099 C ATOM 38 N LIG 1 -18.410 -1.240 0.940 0.00 0.00 -0.191 NA ENDBRANCH 29 37 ENDBRANCH 13 33 ENDBRANCH 12 21 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 1 5 BRANCH 2 39 ATOM 39 C LIG 1 3.501 -1.677 0.169 0.00 0.00 +0.164 C BRANCH 39 40 ATOM 40 C LIG 1 4.168 -0.803 1.264 0.00 0.00 +0.237 C ATOM 41 N LIG 1 5.543 -0.766 1.348 0.00 0.00 -0.286 N ATOM 42 C LIG 1 6.189 -0.151 2.524 0.00 0.00 +0.164 C ATOM 43 C LIG 1 7.533 -0.873 2.639 0.00 0.00 +0.065 C ATOM 44 C LIG 1 7.850 -1.271 1.202 0.00 0.00 +0.134 C ATOM 45 C LIG 1 6.473 -1.650 0.657 0.00 0.00 +0.140 C ATOM 46 O LIG 1 3.466 -0.153 2.046 0.00 0.00 -0.274 OA BRANCH 42 47 ATOM 47 C LIG 1 6.424 1.368 2.389 0.00 0.00 +0.234 C ATOM 48 N LIG 1 6.234 1.868 1.121 0.00 0.00 -0.310 N ATOM 49 H LIG 1 5.916 1.229 0.405 0.00 0.00 +0.149 HD ATOM 50 O LIG 1 6.850 2.048 3.319 0.00 0.00 -0.274 OA BRANCH 48 51 ATOM 51 C LIG 1 6.642 3.197 0.741 0.00 0.00 +0.139 C BRANCH 51 52 ATOM 52 C LIG 1 8.009 3.150 0.108 0.00 0.00 -0.030 A ATOM 53 C LIG 1 9.156 3.279 0.902 0.00 0.00 +0.006 A ATOM 54 C LIG 1 10.427 3.197 0.329 0.00 0.00 +0.009 A ATOM 55 C LIG 1 10.576 2.977 -1.048 0.00 0.00 -0.010 A ATOM 56 C LIG 1 9.428 2.833 -1.839 0.00 0.00 +0.009 A ATOM 57 C LIG 1 8.156 2.915 -1.266 0.00 0.00 +0.006 A BRANCH 55 58 ATOM 58 C LIG 1 11.912 2.894 -1.639 0.00 0.00 +0.042 A ATOM 59 C LIG 1 12.979 2.055 -1.342 0.00 0.00 +0.053 A ATOM 60 C LIG 1 13.016 0.975 -0.318 0.00 0.00 +0.067 C ATOM 61 N LIG 1 14.124 2.274 -2.096 0.00 0.00 -0.252 NA ATOM 62 C LIG 1 13.921 3.266 -2.931 0.00 0.00 +0.156 A ATOM 63 S LIG 1 12.373 3.990 -2.883 0.00 0.00 -0.075 S ENDBRANCH 55 58 ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 42 47 BRANCH 44 64 ATOM 64 O LIG 1 8.767 -2.349 1.178 0.00 0.00 -0.390 OA ATOM 65 H LIG 1 8.965 -2.560 0.249 0.00 0.00 +0.210 HD ENDBRANCH 44 64 ENDBRANCH 39 40 BRANCH 39 66 ATOM 66 C LIG 1 2.959 -0.873 -1.054 0.00 0.00 -0.011 C ATOM 67 C LIG 1 4.125 -0.241 -1.837 0.00 0.00 +0.013 C ATOM 68 C LIG 1 2.224 -1.838 -2.012 0.00 0.00 +0.013 C ATOM 69 C LIG 1 1.978 0.245 -0.654 0.00 0.00 +0.013 C ENDBRANCH 39 66 ENDBRANCH 2 39 TORSDOF 20