REMARK Name = BDB038323 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.964 0.566 -0.425 0.00 0.00 +0.201 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.549 1.239 -1.612 0.00 0.00 -0.374 OA BRANCH 2 3 ATOM 3 C LIG 1 -0.389 2.057 -1.504 0.00 0.00 +0.188 C BRANCH 3 4 ATOM 4 C LIG 1 0.886 1.248 -1.262 0.00 0.00 +0.188 C BRANCH 4 5 ATOM 5 O LIG 1 2.018 2.116 -1.243 0.00 0.00 -0.375 OA BRANCH 5 6 ATOM 6 C LIG 1 3.220 1.416 -0.915 0.00 0.00 +0.188 C BRANCH 6 7 ATOM 7 C LIG 1 3.868 0.775 -2.143 0.00 0.00 +0.188 C BRANCH 7 8 ATOM 8 O LIG 1 4.945 -0.096 -1.772 0.00 0.00 -0.377 OA BRANCH 8 9 ATOM 9 C LIG 1 4.477 -1.423 -1.482 0.00 0.00 +0.169 C BRANCH 9 10 ATOM 10 C LIG 1 5.657 -2.332 -1.198 0.00 0.00 +0.124 C BRANCH 10 13 ATOM 11 N LIG 1 7.010 -0.992 0.302 0.00 0.00 -0.303 N ATOM 12 H LIG 1 7.026 -0.363 -0.491 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 6.196 -2.099 0.196 0.00 0.00 +0.216 C ATOM 14 O LIG 1 5.921 -2.844 1.131 0.00 0.00 -0.276 OA BRANCH 11 15 ATOM 15 C LIG 1 7.668 -0.580 1.548 0.00 0.00 +0.164 C BRANCH 15 18 ATOM 16 C LIG 1 10.295 -1.819 0.372 0.00 0.00 +0.164 C ATOM 17 N LIG 1 9.266 -2.486 1.177 0.00 0.00 -0.286 N ATOM 18 C LIG 1 8.545 -1.748 2.118 0.00 0.00 +0.237 C ATOM 19 O LIG 1 8.745 -1.920 3.318 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 9.723 -3.809 1.552 0.00 0.00 +0.140 C ATOM 21 C LIG 1 10.726 -4.186 0.472 0.00 0.00 +0.134 C ATOM 22 C LIG 1 11.422 -2.849 0.224 0.00 0.00 +0.065 C BRANCH 16 25 ATOM 23 N LIG 1 10.234 -0.170 -1.519 0.00 0.00 -0.310 N ATOM 24 H LIG 1 9.915 -0.004 -2.464 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 9.824 -1.379 -1.023 0.00 0.00 +0.234 C ATOM 26 O LIG 1 9.121 -2.092 -1.740 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 10.869 0.940 -0.834 0.00 0.00 +0.139 C BRANCH 27 31 ATOM 28 C LIG 1 15.179 1.095 -1.174 0.00 0.00 -0.010 A ATOM 29 C LIG 1 14.365 1.604 -2.189 0.00 0.00 +0.009 A ATOM 30 C LIG 1 12.975 1.512 -2.096 0.00 0.00 +0.006 A ATOM 31 C LIG 1 12.366 0.941 -0.968 0.00 0.00 -0.030 A ATOM 32 C LIG 1 13.188 0.419 0.041 0.00 0.00 +0.006 A ATOM 33 C LIG 1 14.581 0.486 -0.064 0.00 0.00 +0.009 A BRANCH 28 36 ATOM 34 C LIG 1 16.886 3.730 -0.602 0.00 0.00 +0.067 C ATOM 35 C LIG 1 17.392 2.388 -0.992 0.00 0.00 +0.053 A ATOM 36 C LIG 1 16.628 1.258 -1.230 0.00 0.00 +0.042 A ATOM 37 S LIG 1 17.644 -0.071 -1.618 0.00 0.00 -0.075 S ATOM 38 C LIG 1 19.012 0.951 -1.447 0.00 0.00 +0.156 A ATOM 39 N LIG 1 18.762 2.204 -1.126 0.00 0.00 -0.252 NA ENDBRANCH 28 36 ENDBRANCH 27 31 ENDBRANCH 23 27 ENDBRANCH 16 25 BRANCH 21 40 ATOM 40 O LIG 1 11.672 -5.157 0.888 0.00 0.00 -0.390 OA ATOM 41 H LIG 1 11.175 -5.930 1.209 0.00 0.00 +0.210 HD ENDBRANCH 21 40 ENDBRANCH 15 18 BRANCH 15 42 ATOM 42 C LIG 1 6.755 0.188 2.566 0.00 0.00 -0.011 C ATOM 43 C LIG 1 5.775 -0.710 3.339 0.00 0.00 +0.013 C ATOM 44 C LIG 1 5.922 1.259 1.817 0.00 0.00 +0.013 C ATOM 45 C LIG 1 7.636 0.945 3.587 0.00 0.00 +0.013 C ENDBRANCH 15 42 ENDBRANCH 11 15 ENDBRANCH 10 13 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 3 4 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 46 ATOM 46 C LIG 1 -2.520 1.490 0.661 0.00 0.00 +0.257 C BRANCH 46 47 ATOM 47 O LIG 1 -3.683 2.193 0.223 0.00 0.00 -0.487 OA BRANCH 47 48 ATOM 48 C LIG 1 -4.878 1.533 0.128 0.00 0.00 +0.158 A ATOM 49 C LIG 1 -5.888 2.194 -0.580 0.00 0.00 +0.166 A ATOM 50 F LIG 1 -5.655 3.400 -1.115 0.00 0.00 -0.202 F ATOM 51 C LIG 1 -7.155 1.628 -0.748 0.00 0.00 +0.055 A ATOM 52 C LIG 1 -7.461 0.373 -0.199 0.00 0.00 +0.038 A ATOM 53 C LIG 1 -6.441 -0.271 0.517 0.00 0.00 +0.136 A ATOM 54 F LIG 1 -6.649 -1.480 1.063 0.00 0.00 -0.205 F ATOM 55 C LIG 1 -5.167 0.286 0.678 0.00 0.00 +0.087 A BRANCH 52 56 ATOM 56 C LIG 1 -8.797 -0.212 -0.373 0.00 0.00 +0.074 A ATOM 57 N LIG 1 -9.375 0.006 -1.570 0.00 0.00 -0.253 NA ATOM 58 C LIG 1 -10.619 -0.489 -1.763 0.00 0.00 +0.134 A ATOM 59 C LIG 1 -11.396 -1.178 -0.820 0.00 0.00 +0.053 A ATOM 60 C LIG 1 -10.756 -1.433 0.408 0.00 0.00 -0.003 A ATOM 61 C LIG 1 -9.452 -0.933 0.617 0.00 0.00 +0.035 A BRANCH 59 62 ATOM 62 N LIG 1 -12.699 -1.582 -1.084 0.00 0.00 -0.327 N ATOM 63 C LIG 1 -13.795 -0.903 -0.363 0.00 0.00 +0.129 C ATOM 64 C LIG 1 -14.578 0.149 -1.215 0.00 0.00 +0.064 C ATOM 65 C LIG 1 -14.966 -0.495 -2.561 0.00 0.00 +0.028 C ATOM 66 C LIG 1 -13.768 -1.104 -3.281 0.00 0.00 +0.021 C ATOM 67 C LIG 1 -13.047 -2.128 -2.403 0.00 0.00 +0.105 C BRANCH 64 68 ATOM 68 N LIG 1 -15.843 0.487 -0.516 0.00 0.00 -0.321 NA ATOM 69 H LIG 1 -15.635 1.138 0.247 0.00 0.00 +0.119 HD ATOM 70 H LIG 1 -16.269 -0.333 -0.094 0.00 0.00 +0.119 HD ENDBRANCH 64 68 BRANCH 64 71 ATOM 71 C LIG 1 -13.726 1.457 -1.357 0.00 0.00 +0.202 C BRANCH 71 72 ATOM 72 C LIG 1 -14.234 2.498 -2.364 0.00 0.00 +0.371 C ATOM 73 F LIG 1 -15.571 2.689 -2.299 0.00 0.00 -0.206 F ATOM 74 F LIG 1 -13.957 2.094 -3.631 0.00 0.00 -0.206 F ENDBRANCH 71 72 BRANCH 71 75 ATOM 75 O LIG 1 -13.552 2.076 -0.061 0.00 0.00 -0.384 OA ATOM 76 H LIG 1 -12.785 1.652 0.370 0.00 0.00 +0.210 HD ENDBRANCH 71 75 ENDBRANCH 64 71 ENDBRANCH 59 62 BRANCH 60 77 ATOM 77 C LIG 1 -11.354 -2.288 1.504 0.00 0.00 +0.161 C BRANCH 77 78 ATOM 78 N LIG 1 -12.200 -1.586 2.459 0.00 0.00 -0.310 N ATOM 79 C LIG 1 -11.997 -0.360 3.041 0.00 0.00 +0.166 A ATOM 80 C LIG 1 -13.108 -0.158 3.846 0.00 0.00 +0.147 A ATOM 81 C LIG 1 -13.174 1.064 4.541 0.00 0.00 +0.147 A ATOM 82 N LIG 1 -12.153 1.940 4.413 0.00 0.00 -0.219 NA ATOM 83 C LIG 1 -11.130 1.610 3.596 0.00 0.00 +0.225 A ATOM 84 N LIG 1 -13.957 -1.245 3.797 0.00 0.00 -0.231 NA ATOM 85 N LIG 1 -10.968 0.487 2.868 0.00 0.00 -0.216 NA ATOM 86 C LIG 1 -13.371 -2.090 2.976 0.00 0.00 +0.202 A BRANCH 81 87 ATOM 87 N LIG 1 -14.237 1.410 5.360 0.00 0.00 -0.341 N ATOM 88 H LIG 1 -14.012 2.156 6.010 0.00 0.00 +0.144 HD ATOM 89 H LIG 1 -14.753 0.616 5.716 0.00 0.00 +0.144 HD ENDBRANCH 81 87 ENDBRANCH 77 78 ENDBRANCH 60 77 ENDBRANCH 52 56 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 30