REMARK Name = BDB026586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.543 2.782 2.421 0.00 0.00 -0.006 A ATOM 2 C LIG 1 -1.193 2.488 1.094 0.00 0.00 +0.055 A ATOM 3 C LIG 1 -1.786 1.419 0.416 0.00 0.00 +0.126 A ATOM 4 C LIG 1 -2.735 0.615 1.075 0.00 0.00 +0.011 A ATOM 5 C LIG 1 -3.094 0.919 2.397 0.00 0.00 +0.009 A ATOM 6 C LIG 1 -2.502 1.994 3.064 0.00 0.00 +0.009 A ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 1.600 3.214 3.043 0.00 0.00 +0.067 C ATOM 8 C LIG 1 0.459 4.110 3.379 0.00 0.00 +0.053 A ATOM 9 C LIG 1 -0.887 3.889 3.115 0.00 0.00 +0.042 A ATOM 10 S LIG 1 -1.814 5.205 3.717 0.00 0.00 -0.075 S ATOM 11 C LIG 1 -0.375 5.961 4.249 0.00 0.00 +0.156 A ATOM 12 N LIG 1 0.741 5.306 4.024 0.00 0.00 -0.252 NA ENDBRANCH 1 9 BRANCH 4 13 ATOM 13 C LIG 1 -3.416 -0.531 0.362 0.00 0.00 +0.143 C BRANCH 13 14 ATOM 14 N LIG 1 -4.501 -0.029 -0.448 0.00 0.00 -0.310 N ATOM 15 H LIG 1 -5.174 0.592 -0.020 0.00 0.00 +0.149 HD ATOM 16 C LIG 1 -4.602 -0.274 -1.798 0.00 0.00 +0.234 C ATOM 17 O LIG 1 -3.838 -1.016 -2.410 0.00 0.00 -0.274 OA BRANCH 16 18 ATOM 18 C LIG 1 -5.705 0.538 -2.521 0.00 0.00 +0.164 C ATOM 19 N LIG 1 -6.524 1.365 -1.614 0.00 0.00 -0.286 N ATOM 20 C LIG 1 -7.690 1.035 -0.955 0.00 0.00 +0.237 C ATOM 21 O LIG 1 -8.151 1.804 -0.104 0.00 0.00 -0.274 OA ATOM 22 C LIG 1 -5.982 2.716 -1.517 0.00 0.00 +0.140 C ATOM 23 C LIG 1 -4.776 2.748 -2.459 0.00 0.00 +0.134 C ATOM 24 C LIG 1 -5.033 1.581 -3.414 0.00 0.00 +0.065 C BRANCH 23 25 ATOM 25 O LIG 1 -4.658 3.974 -3.165 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 -5.456 4.098 -3.708 0.00 0.00 +0.210 HD ENDBRANCH 23 25 BRANCH 20 27 ATOM 27 C LIG 1 -8.358 -0.334 -1.237 0.00 0.00 +0.165 C BRANCH 27 28 ATOM 28 N LIG 1 -7.651 -1.353 -0.458 0.00 0.00 -0.281 N ATOM 29 C LIG 1 -6.970 -2.412 -1.028 0.00 0.00 +0.248 C ATOM 30 O LIG 1 -6.872 -2.683 -2.208 0.00 0.00 -0.270 OA ATOM 31 C LIG 1 -6.351 -3.152 0.076 0.00 0.00 +0.042 A ATOM 32 C LIG 1 -6.703 -2.526 1.273 0.00 0.00 -0.018 A ATOM 33 C LIG 1 -6.237 -3.017 2.479 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -5.400 -4.139 2.453 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -5.046 -4.755 1.237 0.00 0.00 +0.001 A ATOM 36 C LIG 1 -5.527 -4.259 0.024 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -7.569 -1.342 0.998 0.00 0.00 +0.144 C ENDBRANCH 27 28 BRANCH 27 38 ATOM 38 C LIG 1 -9.880 -0.318 -0.931 0.00 0.00 +0.012 C ATOM 39 C LIG 1 -10.617 0.683 -1.833 0.00 0.00 +0.009 C ATOM 40 C LIG 1 -10.512 -1.702 -1.126 0.00 0.00 +0.009 C ENDBRANCH 27 38 ENDBRANCH 20 27 ENDBRANCH 16 18 ENDBRANCH 13 14 ENDBRANCH 4 13 BRANCH 3 41 ATOM 41 O LIG 1 -1.484 1.051 -0.866 0.00 0.00 -0.488 OA BRANCH 41 42 ATOM 42 C LIG 1 -0.868 1.996 -1.745 0.00 0.00 +0.270 C BRANCH 42 43 ATOM 43 C LIG 1 0.651 1.841 -1.743 0.00 0.00 +0.270 C BRANCH 43 44 ATOM 44 O LIG 1 1.001 0.560 -2.296 0.00 0.00 -0.487 OA BRANCH 44 45 ATOM 45 C LIG 1 1.978 -0.039 -1.558 0.00 0.00 +0.139 A ATOM 46 C LIG 1 1.704 -0.676 -0.355 0.00 0.00 +0.156 A ATOM 47 N LIG 1 2.649 -1.271 0.414 0.00 0.00 -0.253 NA ATOM 48 C LIG 1 3.926 -1.251 -0.053 0.00 0.00 +0.079 A ATOM 49 C LIG 1 4.269 -0.668 -1.277 0.00 0.00 +0.030 A ATOM 50 C LIG 1 3.276 -0.056 -2.039 0.00 0.00 +0.049 A BRANCH 48 51 ATOM 51 C LIG 1 5.000 -1.907 0.788 0.00 0.00 +0.284 C BRANCH 51 52 ATOM 52 O LIG 1 5.991 -0.922 1.106 0.00 0.00 -0.486 OA BRANCH 52 53 ATOM 53 C LIG 1 7.281 -1.380 1.111 0.00 0.00 +0.123 A ATOM 54 C LIG 1 8.223 -0.510 0.542 0.00 0.00 +0.077 A ATOM 55 C LIG 1 9.561 -0.915 0.516 0.00 0.00 +0.113 A ATOM 56 C LIG 1 9.905 -2.133 1.077 0.00 0.00 +0.156 A ATOM 57 O LIG 1 11.252 -2.294 0.934 0.00 0.00 -0.434 OA ATOM 58 C LIG 1 11.654 -1.157 0.274 0.00 0.00 +0.249 A ATOM 59 C LIG 1 9.009 -3.011 1.676 0.00 0.00 +0.052 A ATOM 60 N LIG 1 10.678 -0.302 0.005 0.00 0.00 -0.207 NA ATOM 61 C LIG 1 7.668 -2.600 1.684 0.00 0.00 +0.049 A BRANCH 58 62 ATOM 62 C LIG 1 13.051 -0.977 -0.074 0.00 0.00 +0.146 A ATOM 63 N LIG 1 13.933 -1.856 0.307 0.00 0.00 -0.164 NA ATOM 64 N LIG 1 15.253 -1.650 -0.045 0.00 0.00 -0.232 N ATOM 65 C LIG 1 16.187 -2.654 0.429 0.00 0.00 +0.176 C ATOM 66 C LIG 1 15.706 -0.568 -0.789 0.00 0.00 +0.267 A ATOM 67 O LIG 1 16.871 -0.368 -1.121 0.00 0.00 -0.266 OA ATOM 68 C LIG 1 14.675 0.407 -1.200 0.00 0.00 +0.074 A ATOM 69 C LIG 1 13.396 0.232 -0.863 0.00 0.00 +0.040 A ENDBRANCH 58 62 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 48 51 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 3 41 TORSDOF 17