REMARK Name = BDB060941 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.719 -2.371 -0.595 0.00 0.00 +0.096 C ENDROOT BRANCH 1 6 ATOM 2 N LIG 1 -6.534 -0.425 -0.151 0.00 0.00 -0.327 N ATOM 3 C LIG 1 -6.125 -1.122 1.083 0.00 0.00 +0.124 C ATOM 4 C LIG 1 -4.641 -0.881 1.413 0.00 0.00 +0.126 C ATOM 5 N LIG 1 -3.757 -1.252 0.304 0.00 0.00 -0.298 N ATOM 6 C LIG 1 -2.593 -1.947 0.573 0.00 0.00 +0.216 C ATOM 7 O LIG 1 -2.229 -2.203 1.724 0.00 0.00 -0.276 OA ATOM 8 C LIG 1 -4.274 -0.972 -1.041 0.00 0.00 +0.126 C ATOM 9 C LIG 1 -5.466 0.007 -1.066 0.00 0.00 +0.124 C BRANCH 2 13 ATOM 10 C LIG 1 -10.613 0.553 -0.821 0.00 0.00 +0.004 A ATOM 11 C LIG 1 -10.256 -0.484 0.038 0.00 0.00 +0.012 A ATOM 12 C LIG 1 -8.906 -0.796 0.259 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -7.863 -0.097 -0.371 0.00 0.00 +0.030 A ATOM 14 C LIG 1 -8.247 0.933 -1.243 0.00 0.00 +0.024 A ATOM 15 C LIG 1 -9.594 1.253 -1.470 0.00 0.00 +0.012 A BRANCH 10 21 ATOM 16 C LIG 1 -16.309 2.243 -1.511 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -15.396 1.920 -0.570 0.00 0.00 +0.103 A ATOM 18 N LIG 1 -14.116 1.478 -0.924 0.00 0.00 -0.287 N ATOM 19 C LIG 1 -13.706 1.417 -2.257 0.00 0.00 +0.140 A ATOM 20 N LIG 1 -12.439 1.101 -2.372 0.00 0.00 -0.226 NA ATOM 21 C LIG 1 -12.000 0.895 -1.089 0.00 0.00 +0.112 A ATOM 22 C LIG 1 -14.661 1.730 -3.261 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -13.021 1.072 -0.152 0.00 0.00 +0.131 A ATOM 24 C LIG 1 -15.900 2.118 -2.912 0.00 0.00 +0.014 A BRANCH 16 27 ATOM 25 C LIG 1 -19.178 1.040 -2.489 0.00 0.00 +0.070 C ATOM 26 C LIG 1 -18.881 2.186 -1.597 0.00 0.00 +0.089 A ATOM 27 C LIG 1 -17.623 2.694 -1.176 0.00 0.00 +0.048 A ATOM 28 C LIG 1 -17.943 3.749 -0.351 0.00 0.00 +0.142 A ATOM 29 C LIG 1 -17.168 4.739 0.423 0.00 0.00 +0.090 C ATOM 30 O LIG 1 -19.297 3.862 -0.279 0.00 0.00 -0.359 OA ATOM 31 N LIG 1 -19.888 2.887 -1.059 0.00 0.00 -0.083 NA ENDBRANCH 16 27 BRANCH 23 32 ATOM 32 N LIG 1 -12.968 0.968 1.216 0.00 0.00 -0.326 N ATOM 33 H LIG 1 -12.040 0.789 1.601 0.00 0.00 +0.148 HD BRANCH 32 34 ATOM 34 C LIG 1 -14.042 0.519 2.105 0.00 0.00 +0.072 C ATOM 35 C LIG 1 -14.680 -0.808 1.672 0.00 0.00 +0.022 C ATOM 36 C LIG 1 -13.788 -2.024 1.910 0.00 0.00 +0.002 C ATOM 37 C LIG 1 -13.292 -2.092 3.349 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -12.602 -0.801 3.769 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -13.500 0.416 3.545 0.00 0.00 +0.022 C ENDBRANCH 32 34 ENDBRANCH 23 32 ENDBRANCH 10 21 ENDBRANCH 2 13 ENDBRANCH 1 6 BRANCH 1 40 ATOM 40 C LIG 1 -0.669 -1.316 -0.935 0.00 0.00 +0.018 C BRANCH 40 41 ATOM 41 C LIG 1 0.387 -1.171 0.163 0.00 0.00 +0.096 C BRANCH 41 42 ATOM 42 C LIG 1 1.553 -0.303 -0.267 0.00 0.00 +0.213 C ATOM 43 N LIG 1 2.554 -0.254 0.685 0.00 0.00 -0.315 N ATOM 44 H LIG 1 2.309 -0.531 1.627 0.00 0.00 +0.149 HD ATOM 45 O LIG 1 1.608 0.283 -1.341 0.00 0.00 -0.276 OA BRANCH 43 46 ATOM 46 C LIG 1 3.718 0.590 0.501 0.00 0.00 +0.106 C BRANCH 46 47 ATOM 47 C LIG 1 4.886 0.105 1.349 0.00 0.00 +0.047 C BRANCH 47 48 ATOM 48 C LIG 1 6.138 0.942 1.100 0.00 0.00 +0.161 C BRANCH 48 49 ATOM 49 O LIG 1 7.203 0.621 1.994 0.00 0.00 -0.377 OA BRANCH 49 50 ATOM 50 C LIG 1 7.778 -0.678 1.853 0.00 0.00 +0.188 C BRANCH 50 51 ATOM 51 C LIG 1 8.524 -0.886 0.534 0.00 0.00 +0.188 C BRANCH 51 52 ATOM 52 O LIG 1 9.111 -2.189 0.527 0.00 0.00 -0.375 OA BRANCH 52 53 ATOM 53 C LIG 1 9.780 -2.450 -0.708 0.00 0.00 +0.188 C BRANCH 53 54 ATOM 54 C LIG 1 10.291 -3.890 -0.714 0.00 0.00 +0.188 C BRANCH 54 55 ATOM 55 O LIG 1 10.789 -4.311 -1.984 0.00 0.00 -0.377 OA BRANCH 55 56 ATOM 56 C LIG 1 12.033 -3.720 -2.358 0.00 0.00 +0.161 C BRANCH 56 57 ATOM 57 C LIG 1 11.800 -2.698 -3.465 0.00 0.00 +0.047 C BRANCH 57 58 ATOM 58 C LIG 1 13.097 -2.163 -4.067 0.00 0.00 +0.106 C BRANCH 58 59 ATOM 59 N LIG 1 14.022 -1.594 -3.105 0.00 0.00 -0.315 N ATOM 60 H LIG 1 14.999 -1.843 -3.207 0.00 0.00 +0.149 HD ATOM 61 C LIG 1 13.736 -0.431 -2.416 0.00 0.00 +0.213 C ATOM 62 O LIG 1 12.642 0.117 -2.437 0.00 0.00 -0.276 OA BRANCH 61 63 ATOM 63 C LIG 1 14.913 0.063 -1.593 0.00 0.00 +0.096 C BRANCH 63 64 ATOM 64 C LIG 1 14.657 1.442 -0.987 0.00 0.00 +0.009 C BRANCH 64 65 ATOM 65 C LIG 1 15.864 1.975 -0.208 0.00 0.00 +0.002 C BRANCH 65 66 ATOM 66 C LIG 1 15.999 1.338 1.184 0.00 0.00 +0.016 C BRANCH 66 67 ATOM 67 C LIG 1 17.316 1.600 1.935 0.00 0.00 +0.069 C ATOM 68 C LIG 1 18.502 0.673 1.577 0.00 0.00 +0.108 C ATOM 69 C LIG 1 19.831 1.461 1.628 0.00 0.00 +0.105 C ATOM 70 N LIG 1 20.240 1.526 0.238 0.00 0.00 -0.294 N ATOM 71 H LIG 1 21.128 1.866 -0.105 0.00 0.00 +0.151 HD ATOM 72 C LIG 1 19.513 0.652 -0.538 0.00 0.00 +0.300 C ATOM 73 O LIG 1 19.743 0.356 -1.695 0.00 0.00 -0.253 OA ATOM 74 C LIG 1 19.628 2.826 2.269 0.00 0.00 +0.093 C ATOM 75 N LIG 1 18.495 0.142 0.234 0.00 0.00 -0.294 N ATOM 76 H LIG 1 17.881 -0.571 -0.137 0.00 0.00 +0.151 HD ATOM 77 S LIG 1 17.943 3.306 1.835 0.00 0.00 -0.154 S ENDBRANCH 66 67 ENDBRANCH 65 66 ENDBRANCH 64 65 ENDBRANCH 63 64 ENDBRANCH 61 63 ENDBRANCH 58 59 ENDBRANCH 57 58 ENDBRANCH 56 57 ENDBRANCH 55 56 ENDBRANCH 54 55 ENDBRANCH 53 54 ENDBRANCH 52 53 ENDBRANCH 51 52 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 1 40 TORSDOF 28