REMARK Name = BDB055126 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.055 -1.384 0.388 0.00 0.00 +0.167 A ATOM 2 N LIG 1 -0.340 -1.979 -0.819 0.00 0.00 -0.125 NA ATOM 3 N LIG 1 -1.636 -2.258 -0.850 0.00 0.00 -0.065 NA ATOM 4 N LIG 1 -2.166 -1.852 0.314 0.00 0.00 -0.251 N ATOM 5 C LIG 1 -1.221 -1.294 1.121 0.00 0.00 +0.143 A ENDROOT BRANCH 1 8 ATOM 6 N LIG 1 2.250 -1.273 -0.152 0.00 0.00 -0.310 N ATOM 7 H LIG 1 1.954 -1.904 -0.892 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 1.281 -0.951 0.773 0.00 0.00 +0.266 C ATOM 9 O LIG 1 1.511 -0.365 1.825 0.00 0.00 -0.268 OA BRANCH 6 10 ATOM 10 C LIG 1 3.669 -1.138 0.121 0.00 0.00 +0.110 C BRANCH 10 12 ATOM 11 C LIG 1 6.012 -1.039 -0.904 0.00 0.00 +0.164 C ATOM 12 C LIG 1 4.495 -1.046 -1.177 0.00 0.00 +0.035 C ATOM 13 C LIG 1 4.058 0.129 -2.090 0.00 0.00 +0.009 C ATOM 14 C LIG 1 4.208 1.522 -1.468 0.00 0.00 +0.023 C ATOM 15 C LIG 1 5.618 2.116 -1.586 0.00 0.00 +0.077 C ATOM 16 C LIG 1 5.838 3.318 -0.642 0.00 0.00 +0.025 C ATOM 17 C LIG 1 7.329 3.278 -0.270 0.00 0.00 +0.034 C ATOM 18 C LIG 1 7.890 2.134 -1.104 0.00 0.00 +0.162 C ATOM 19 N LIG 1 6.750 1.241 -1.328 0.00 0.00 -0.285 N ATOM 20 C LIG 1 6.526 0.285 -0.325 0.00 0.00 +0.237 C ATOM 21 O LIG 1 6.729 0.476 0.873 0.00 0.00 -0.274 OA BRANCH 11 23 ATOM 22 C LIG 1 6.708 -3.384 -0.435 0.00 0.00 +0.231 C ATOM 23 N LIG 1 6.449 -2.101 -0.010 0.00 0.00 -0.302 N ATOM 24 H LIG 1 6.699 -1.853 0.945 0.00 0.00 +0.150 HD ATOM 25 O LIG 1 6.427 -3.780 -1.562 0.00 0.00 -0.274 OA BRANCH 22 26 ATOM 26 C LIG 1 7.406 -4.244 0.649 0.00 0.00 +0.140 C BRANCH 26 27 ATOM 27 N LIG 1 6.575 -4.259 1.884 0.00 0.00 -0.309 NA ATOM 28 H LIG 1 7.117 -4.698 2.627 0.00 0.00 +0.122 HD ATOM 29 C LIG 1 5.324 -4.996 1.730 0.00 0.00 +0.101 C ENDBRANCH 26 27 BRANCH 26 31 ATOM 30 C LIG 1 8.969 -5.612 -0.819 0.00 0.00 +0.006 C ATOM 31 C LIG 1 7.804 -5.647 0.164 0.00 0.00 +0.025 C ENDBRANCH 26 31 ENDBRANCH 22 26 ENDBRANCH 11 23 BRANCH 18 32 ATOM 32 C LIG 1 9.194 1.458 -0.619 0.00 0.00 +0.234 C ATOM 33 N LIG 1 10.156 2.328 -0.150 0.00 0.00 -0.303 N ATOM 34 H LIG 1 9.971 3.317 -0.067 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 9.395 0.251 -0.733 0.00 0.00 -0.274 OA BRANCH 33 36 ATOM 36 C LIG 1 11.445 1.853 0.328 0.00 0.00 +0.134 C BRANCH 36 37 ATOM 37 C LIG 1 11.889 2.748 1.481 0.00 0.00 -0.023 A ATOM 38 C LIG 1 12.716 3.870 1.303 0.00 0.00 +0.006 A ATOM 39 C LIG 1 13.074 4.674 2.387 0.00 0.00 +0.000 A ATOM 40 C LIG 1 12.600 4.375 3.662 0.00 0.00 +0.000 A ATOM 41 C LIG 1 11.761 3.280 3.857 0.00 0.00 +0.000 A ATOM 42 C LIG 1 11.405 2.478 2.774 0.00 0.00 +0.006 A ENDBRANCH 36 37 BRANCH 36 43 ATOM 43 C LIG 1 12.481 1.704 -0.785 0.00 0.00 -0.023 A ATOM 44 C LIG 1 12.371 2.361 -2.022 0.00 0.00 +0.006 A ATOM 45 C LIG 1 13.345 2.198 -3.008 0.00 0.00 +0.000 A ATOM 46 C LIG 1 14.448 1.382 -2.773 0.00 0.00 +0.000 A ATOM 47 C LIG 1 14.584 0.735 -1.548 0.00 0.00 +0.000 A ATOM 48 C LIG 1 13.609 0.892 -0.562 0.00 0.00 +0.006 A ENDBRANCH 36 43 ENDBRANCH 33 36 ENDBRANCH 18 32 ENDBRANCH 10 12 ENDBRANCH 6 10 ENDBRANCH 1 8 BRANCH 4 49 ATOM 49 C LIG 1 -3.568 -2.084 0.614 0.00 0.00 +0.151 C BRANCH 49 50 ATOM 50 C LIG 1 -4.431 -0.808 0.514 0.00 0.00 +0.040 C ATOM 51 C LIG 1 -5.708 -0.880 1.389 0.00 0.00 +0.164 C ATOM 52 C LIG 1 -6.963 -0.034 1.022 0.00 0.00 +0.237 C ATOM 53 O LIG 1 -8.087 -0.409 1.399 0.00 0.00 -0.274 OA ATOM 54 N LIG 1 -6.820 1.185 0.409 0.00 0.00 -0.285 N ATOM 55 C LIG 1 -5.599 1.841 -0.033 0.00 0.00 +0.077 C ATOM 56 C LIG 1 -6.054 3.229 -0.522 0.00 0.00 +0.025 C ATOM 57 C LIG 1 -7.410 3.444 0.143 0.00 0.00 +0.034 C ATOM 58 C LIG 1 -4.858 1.091 -1.145 0.00 0.00 +0.023 C ATOM 59 C LIG 1 -7.992 2.038 0.226 0.00 0.00 +0.162 C ATOM 60 C LIG 1 -4.708 -0.418 -0.944 0.00 0.00 +0.009 C BRANCH 51 61 ATOM 61 N LIG 1 -6.210 -2.224 1.732 0.00 0.00 -0.302 N ATOM 62 H LIG 1 -6.790 -2.227 2.564 0.00 0.00 +0.150 HD ATOM 63 C LIG 1 -6.669 -3.098 0.759 0.00 0.00 +0.231 C ATOM 64 O LIG 1 -6.392 -2.983 -0.432 0.00 0.00 -0.274 OA BRANCH 63 65 ATOM 65 C LIG 1 -7.545 -4.254 1.304 0.00 0.00 +0.140 C BRANCH 65 66 ATOM 66 N LIG 1 -8.461 -4.756 0.256 0.00 0.00 -0.309 NA ATOM 67 H LIG 1 -7.916 -4.829 -0.610 0.00 0.00 +0.122 HD ATOM 68 C LIG 1 -9.548 -3.813 0.001 0.00 0.00 +0.101 C ENDBRANCH 65 66 BRANCH 65 69 ATOM 69 C LIG 1 -6.656 -5.380 1.859 0.00 0.00 +0.025 C ATOM 70 C LIG 1 -5.821 -6.112 0.814 0.00 0.00 +0.006 C ENDBRANCH 65 69 ENDBRANCH 63 65 ENDBRANCH 51 61 BRANCH 59 71 ATOM 71 C LIG 1 -8.744 1.642 -1.066 0.00 0.00 +0.234 C ATOM 72 N LIG 1 -10.100 1.764 -1.138 0.00 0.00 -0.303 N ATOM 73 H LIG 1 -10.483 1.460 -2.024 0.00 0.00 +0.150 HD ATOM 74 O LIG 1 -8.149 1.262 -2.078 0.00 0.00 -0.274 OA BRANCH 72 75 ATOM 75 C LIG 1 -11.057 2.162 -0.115 0.00 0.00 +0.134 C BRANCH 75 76 ATOM 76 C LIG 1 -11.439 3.636 -0.237 0.00 0.00 -0.023 A ATOM 77 C LIG 1 -11.350 4.342 -1.452 0.00 0.00 +0.006 A ATOM 78 C LIG 1 -11.731 5.684 -1.526 0.00 0.00 +0.000 A ATOM 79 C LIG 1 -12.202 6.341 -0.391 0.00 0.00 +0.000 A ATOM 80 C LIG 1 -12.304 5.659 0.818 0.00 0.00 +0.000 A ATOM 81 C LIG 1 -11.925 4.317 0.894 0.00 0.00 +0.006 A ENDBRANCH 75 76 BRANCH 75 82 ATOM 82 C LIG 1 -12.215 1.168 -0.115 0.00 0.00 -0.023 A ATOM 83 C LIG 1 -13.464 1.438 -0.699 0.00 0.00 +0.006 A ATOM 84 C LIG 1 -14.476 0.473 -0.696 0.00 0.00 +0.000 A ATOM 85 C LIG 1 -14.252 -0.779 -0.124 0.00 0.00 +0.000 A ATOM 86 C LIG 1 -13.014 -1.069 0.443 0.00 0.00 +0.000 A ATOM 87 C LIG 1 -12.002 -0.108 0.447 0.00 0.00 +0.006 A ENDBRANCH 75 82 ENDBRANCH 72 75 ENDBRANCH 59 71 ENDBRANCH 49 50 ENDBRANCH 4 49 TORSDOF 21