REMARK Name = BDB026595 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -4.473 1.586 -1.747 0.00 0.00 -0.368 OA ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -5.312 0.613 -2.367 0.00 0.00 +0.255 C BRANCH 2 3 ATOM 3 C LIG 1 -6.072 -0.196 -1.312 0.00 0.00 +0.239 C ATOM 4 N LIG 1 -5.612 0.003 -0.033 0.00 0.00 -0.302 N ATOM 5 H LIG 1 -4.942 0.767 0.082 0.00 0.00 +0.150 HD ATOM 6 O LIG 1 -6.981 -0.970 -1.599 0.00 0.00 -0.273 OA BRANCH 4 7 ATOM 7 C LIG 1 -6.261 -0.524 1.162 0.00 0.00 +0.164 C BRANCH 7 8 ATOM 8 C LIG 1 -6.412 0.688 2.112 0.00 0.00 +0.237 C ATOM 9 N LIG 1 -7.597 0.707 2.879 0.00 0.00 -0.286 N ATOM 10 C LIG 1 -8.648 1.591 2.347 0.00 0.00 +0.164 C ATOM 11 C LIG 1 -8.234 2.992 2.780 0.00 0.00 +0.065 C ATOM 12 C LIG 1 -7.697 2.740 4.188 0.00 0.00 +0.134 C ATOM 13 C LIG 1 -7.356 1.234 4.227 0.00 0.00 +0.140 C ATOM 14 O LIG 1 -5.538 1.549 2.221 0.00 0.00 -0.274 OA BRANCH 10 15 ATOM 15 C LIG 1 -9.044 1.457 0.870 0.00 0.00 +0.234 C ATOM 16 N LIG 1 -9.513 0.203 0.548 0.00 0.00 -0.310 N ATOM 17 H LIG 1 -9.480 -0.533 1.241 0.00 0.00 +0.149 HD ATOM 18 O LIG 1 -9.021 2.400 0.084 0.00 0.00 -0.274 OA BRANCH 16 19 ATOM 19 C LIG 1 -9.982 -0.136 -0.778 0.00 0.00 +0.139 C BRANCH 19 20 ATOM 20 C LIG 1 -11.470 0.071 -0.946 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -11.976 0.418 -2.206 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -13.351 0.584 -2.405 0.00 0.00 +0.009 A ATOM 23 C LIG 1 -14.252 0.402 -1.348 0.00 0.00 -0.010 A ATOM 24 C LIG 1 -13.750 0.041 -0.093 0.00 0.00 +0.009 A ATOM 25 C LIG 1 -12.377 -0.132 0.105 0.00 0.00 +0.006 A BRANCH 23 26 ATOM 26 C LIG 1 -15.692 0.570 -1.542 0.00 0.00 +0.042 A ATOM 27 C LIG 1 -16.741 -0.312 -1.310 0.00 0.00 +0.053 A ATOM 28 C LIG 1 -16.641 -1.716 -0.829 0.00 0.00 +0.067 C ATOM 29 N LIG 1 -18.005 0.199 -1.571 0.00 0.00 -0.252 NA ATOM 30 C LIG 1 -17.902 1.439 -1.988 0.00 0.00 +0.156 A ATOM 31 S LIG 1 -16.317 2.068 -2.110 0.00 0.00 -0.075 S ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 16 19 ENDBRANCH 10 15 BRANCH 12 32 ATOM 32 O LIG 1 -8.722 3.027 5.139 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 -8.857 3.992 5.135 0.00 0.00 +0.210 HD ENDBRANCH 12 32 ENDBRANCH 7 8 BRANCH 7 34 ATOM 34 C LIG 1 -5.478 -1.718 1.793 0.00 0.00 -0.011 C ATOM 35 C LIG 1 -4.047 -1.323 2.208 0.00 0.00 +0.013 C ATOM 36 C LIG 1 -6.222 -2.255 3.031 0.00 0.00 +0.013 C ATOM 37 C LIG 1 -5.389 -2.876 0.774 0.00 0.00 +0.013 C ENDBRANCH 7 34 ENDBRANCH 4 7 ENDBRANCH 2 3 ENDBRANCH 1 2 BRANCH 1 38 ATOM 38 C LIG 1 -3.685 2.306 -2.697 0.00 0.00 +0.188 C BRANCH 38 39 ATOM 39 C LIG 1 -2.869 3.372 -1.960 0.00 0.00 +0.188 C BRANCH 39 40 ATOM 40 O LIG 1 -1.913 2.787 -1.072 0.00 0.00 -0.375 OA BRANCH 40 41 ATOM 41 C LIG 1 -0.668 2.486 -1.697 0.00 0.00 +0.188 C BRANCH 41 42 ATOM 42 C LIG 1 0.231 1.781 -0.684 0.00 0.00 +0.188 C BRANCH 42 43 ATOM 43 O LIG 1 1.531 1.585 -1.244 0.00 0.00 -0.375 OA BRANCH 43 44 ATOM 44 C LIG 1 2.368 0.812 -0.381 0.00 0.00 +0.188 C BRANCH 44 45 ATOM 45 C LIG 1 2.336 -0.669 -0.770 0.00 0.00 +0.188 C BRANCH 45 46 ATOM 46 O LIG 1 2.860 -1.521 0.248 0.00 0.00 -0.376 OA BRANCH 46 47 ATOM 47 C LIG 1 4.275 -1.446 0.442 0.00 0.00 +0.175 C BRANCH 47 48 ATOM 48 C LIG 1 5.052 -2.231 -0.631 0.00 0.00 +0.112 C BRANCH 48 52 ATOM 49 N LIG 1 9.337 -2.322 -0.991 0.00 0.00 -0.283 N ATOM 50 C LIG 1 8.607 -3.594 -0.918 0.00 0.00 +0.125 C ATOM 51 C LIG 1 7.101 -3.392 -1.197 0.00 0.00 +0.103 C ATOM 52 N LIG 1 6.485 -2.371 -0.319 0.00 0.00 -0.297 NA ATOM 53 C LIG 1 7.220 -1.097 -0.505 0.00 0.00 +0.103 C ATOM 54 C LIG 1 8.731 -1.229 -0.213 0.00 0.00 +0.125 C BRANCH 49 60 ATOM 55 C LIG 1 15.143 -2.291 -0.836 0.00 0.00 +0.123 A ATOM 56 C LIG 1 14.056 -1.414 -0.709 0.00 0.00 +0.077 A ATOM 57 C LIG 1 12.771 -1.952 -0.850 0.00 0.00 +0.115 A ATOM 58 C LIG 1 12.630 -3.299 -1.128 0.00 0.00 +0.157 A ATOM 59 O LIG 1 11.299 -3.567 -1.216 0.00 0.00 -0.424 OA ATOM 60 C LIG 1 10.693 -2.359 -0.977 0.00 0.00 +0.291 A ATOM 61 C LIG 1 13.682 -4.191 -1.296 0.00 0.00 +0.052 A ATOM 62 N LIG 1 11.533 -1.369 -0.754 0.00 0.00 -0.195 NA ATOM 63 C LIG 1 14.962 -3.644 -1.149 0.00 0.00 +0.049 A BRANCH 55 64 ATOM 64 O LIG 1 16.440 -1.864 -0.717 0.00 0.00 -0.486 OA BRANCH 64 65 ATOM 65 C LIG 1 16.713 -1.207 0.531 0.00 0.00 +0.284 C BRANCH 65 69 ATOM 66 C LIG 1 17.407 3.014 0.208 0.00 0.00 +0.138 A ATOM 67 C LIG 1 17.112 2.206 -0.884 0.00 0.00 +0.156 A ATOM 68 N LIG 1 16.880 0.871 -0.818 0.00 0.00 -0.253 NA ATOM 69 C LIG 1 16.942 0.289 0.404 0.00 0.00 +0.079 A ATOM 70 C LIG 1 17.219 1.027 1.556 0.00 0.00 +0.030 A ATOM 71 C LIG 1 17.451 2.401 1.454 0.00 0.00 +0.049 A BRANCH 66 73 ATOM 72 C LIG 1 17.995 5.157 1.040 0.00 0.00 +0.277 C ATOM 73 O LIG 1 17.622 4.334 -0.058 0.00 0.00 -0.494 OA ENDBRANCH 66 73 ENDBRANCH 65 69 ENDBRANCH 64 65 ENDBRANCH 55 64 ENDBRANCH 49 60 ENDBRANCH 48 52 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 27