REMARK Name = BDB055125 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.740 1.196 -0.618 0.00 0.00 -0.060 C ATOM 2 C LIG 1 -0.554 1.010 -0.638 0.00 0.00 -0.012 C ENDROOT BRANCH 2 3 ATOM 3 C LIG 1 0.974 0.846 -0.683 0.00 0.00 -0.012 C ATOM 4 C LIG 1 2.171 0.767 -0.729 0.00 0.00 -0.060 C BRANCH 4 5 ATOM 5 C LIG 1 3.634 0.733 -0.803 0.00 0.00 +0.249 C BRANCH 5 6 ATOM 6 O LIG 1 4.181 -0.417 -0.145 0.00 0.00 -0.362 OA BRANCH 6 7 ATOM 7 C LIG 1 4.167 -0.319 1.286 0.00 0.00 +0.146 C ATOM 8 C LIG 1 3.123 -1.310 1.812 0.00 0.00 +0.040 C BRANCH 7 9 ATOM 9 C LIG 1 5.586 -0.573 1.889 0.00 0.00 +0.188 C BRANCH 9 10 ATOM 10 C LIG 1 6.007 -2.054 1.706 0.00 0.00 +0.239 C ATOM 11 N LIG 1 6.722 -2.523 0.616 0.00 0.00 -0.295 N ATOM 12 C LIG 1 7.692 -1.843 -0.276 0.00 0.00 +0.098 C ATOM 13 C LIG 1 8.627 -3.006 -0.689 0.00 0.00 +0.026 C ATOM 14 C LIG 1 7.695 -4.204 -0.735 0.00 0.00 +0.021 C ATOM 15 C LIG 1 6.856 -3.977 0.503 0.00 0.00 +0.108 C ATOM 16 O LIG 1 5.586 -2.872 2.540 0.00 0.00 -0.273 OA BRANCH 12 17 ATOM 17 C LIG 1 7.076 -1.200 -1.536 0.00 0.00 +0.170 C BRANCH 17 18 ATOM 18 N LIG 1 7.487 0.169 -1.766 0.00 0.00 -0.218 N ATOM 19 C LIG 1 8.700 0.710 -2.099 0.00 0.00 +0.214 A ATOM 20 N LIG 1 8.541 1.993 -2.330 0.00 0.00 -0.101 NA ATOM 21 N LIG 1 7.210 2.247 -2.140 0.00 0.00 -0.022 NA ATOM 22 N LIG 1 6.562 1.147 -1.789 0.00 0.00 -0.043 NA BRANCH 19 23 ATOM 23 S LIG 1 10.186 -0.154 -2.224 0.00 0.00 -0.049 S BRANCH 23 24 ATOM 24 C LIG 1 10.958 0.383 -0.704 0.00 0.00 +0.016 A ATOM 25 C LIG 1 11.127 1.736 -0.392 0.00 0.00 +0.015 A ATOM 26 C LIG 1 11.727 2.116 0.811 0.00 0.00 +0.001 A ATOM 27 C LIG 1 12.175 1.146 1.704 0.00 0.00 +0.000 A ATOM 28 C LIG 1 12.038 -0.205 1.392 0.00 0.00 +0.001 A ATOM 29 C LIG 1 11.439 -0.583 0.188 0.00 0.00 +0.015 A ENDBRANCH 23 24 ENDBRANCH 19 23 ENDBRANCH 17 18 ENDBRANCH 12 17 ENDBRANCH 9 10 BRANCH 9 30 ATOM 30 N LIG 1 6.618 0.411 1.537 0.00 0.00 -0.301 N ATOM 31 H LIG 1 7.567 0.092 1.669 0.00 0.00 +0.150 HD ATOM 32 C LIG 1 6.452 1.747 1.870 0.00 0.00 +0.230 C ATOM 33 O LIG 1 5.398 2.210 2.297 0.00 0.00 -0.274 OA BRANCH 32 34 ATOM 34 C LIG 1 7.731 2.607 1.716 0.00 0.00 +0.137 C ATOM 35 C LIG 1 8.642 2.360 2.917 0.00 0.00 +0.034 C BRANCH 34 36 ATOM 36 N LIG 1 7.391 4.045 1.689 0.00 0.00 -0.309 NA ATOM 37 H LIG 1 6.636 4.190 2.366 0.00 0.00 +0.122 HD ATOM 38 C LIG 1 6.900 4.451 0.376 0.00 0.00 +0.101 C ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 9 30 ENDBRANCH 7 9 ENDBRANCH 6 7 ENDBRANCH 5 6 ENDBRANCH 4 5 ENDBRANCH 2 3 BRANCH 1 39 ATOM 39 C LIG 1 -3.172 1.496 -0.613 0.00 0.00 +0.249 C BRANCH 39 40 ATOM 40 O LIG 1 -3.960 0.393 -0.149 0.00 0.00 -0.362 OA BRANCH 40 41 ATOM 41 C LIG 1 -4.079 -0.665 -1.118 0.00 0.00 +0.146 C ATOM 42 C LIG 1 -3.396 -1.885 -0.503 0.00 0.00 +0.040 C BRANCH 41 43 ATOM 43 C LIG 1 -5.572 -0.943 -1.456 0.00 0.00 +0.188 C BRANCH 43 44 ATOM 44 C LIG 1 -6.118 0.309 -2.187 0.00 0.00 +0.239 C ATOM 45 N LIG 1 -6.668 1.359 -1.477 0.00 0.00 -0.295 N ATOM 46 C LIG 1 -7.045 1.453 -0.056 0.00 0.00 +0.098 C ATOM 47 C LIG 1 -6.592 2.888 0.264 0.00 0.00 +0.026 C ATOM 48 C LIG 1 -6.976 3.665 -0.993 0.00 0.00 +0.021 C ATOM 49 C LIG 1 -6.752 2.664 -2.122 0.00 0.00 +0.108 C ATOM 50 O LIG 1 -5.946 0.417 -3.410 0.00 0.00 -0.273 OA BRANCH 46 51 ATOM 51 C LIG 1 -8.579 1.369 0.169 0.00 0.00 +0.170 C BRANCH 51 52 ATOM 52 N LIG 1 -9.145 0.061 0.381 0.00 0.00 -0.218 N ATOM 53 C LIG 1 -10.255 -0.304 1.096 0.00 0.00 +0.214 A ATOM 54 N LIG 1 -10.419 -1.601 0.981 0.00 0.00 -0.101 NA ATOM 55 N LIG 1 -9.414 -2.028 0.150 0.00 0.00 -0.022 NA ATOM 56 N LIG 1 -8.646 -1.019 -0.234 0.00 0.00 -0.043 NA BRANCH 53 57 ATOM 57 S LIG 1 -11.274 0.759 2.000 0.00 0.00 -0.049 S BRANCH 57 58 ATOM 58 C LIG 1 -11.873 1.800 0.680 0.00 0.00 +0.016 A ATOM 59 C LIG 1 -12.440 1.268 -0.484 0.00 0.00 +0.015 A ATOM 60 C LIG 1 -12.872 2.113 -1.509 0.00 0.00 +0.001 A ATOM 61 C LIG 1 -12.752 3.495 -1.373 0.00 0.00 +0.000 A ATOM 62 C LIG 1 -12.208 4.034 -0.207 0.00 0.00 +0.001 A ATOM 63 C LIG 1 -11.773 3.190 0.817 0.00 0.00 +0.015 A ENDBRANCH 57 58 ENDBRANCH 53 57 ENDBRANCH 51 52 ENDBRANCH 46 51 ENDBRANCH 43 44 BRANCH 43 65 ATOM 64 C LIG 1 -6.112 -3.326 -2.323 0.00 0.00 +0.230 C ATOM 65 N LIG 1 -5.683 -2.042 -2.432 0.00 0.00 -0.301 N ATOM 66 H LIG 1 -5.544 -1.765 -3.402 0.00 0.00 +0.150 HD ATOM 67 O LIG 1 -6.175 -3.996 -3.361 0.00 0.00 -0.274 OA BRANCH 64 68 ATOM 68 C LIG 1 -6.474 -3.948 -0.955 0.00 0.00 +0.137 C ATOM 69 C LIG 1 -5.418 -5.003 -0.612 0.00 0.00 +0.034 C BRANCH 68 71 ATOM 70 C LIG 1 -8.323 -5.163 0.118 0.00 0.00 +0.101 C ATOM 71 N LIG 1 -7.823 -4.533 -1.091 0.00 0.00 -0.309 NA ATOM 72 H LIG 1 -7.812 -5.199 -1.868 0.00 0.00 +0.122 HD ENDBRANCH 68 71 ENDBRANCH 64 68 ENDBRANCH 43 65 ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 25