REMARK Name = BDB042290 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.736 1.223 -1.063 0.00 0.00 +0.037 A ATOM 2 C LIG 1 -1.038 1.309 0.148 0.00 0.00 +0.014 A ATOM 3 C LIG 1 0.333 1.589 0.150 0.00 0.00 +0.014 A ATOM 4 C LIG 1 1.014 1.782 -1.059 0.00 0.00 +0.037 A ATOM 5 C LIG 1 0.306 1.735 -2.267 0.00 0.00 +0.014 A ATOM 6 C LIG 1 -1.065 1.456 -2.269 0.00 0.00 +0.014 A ENDROOT BRANCH 1 9 ATOM 7 N LIG 1 -3.650 0.070 -0.114 0.00 0.00 -0.311 N ATOM 8 H LIG 1 -2.990 -0.381 0.503 0.00 0.00 +0.149 HD ATOM 9 C LIG 1 -3.191 0.913 -1.104 0.00 0.00 +0.244 C ATOM 10 O LIG 1 -3.895 1.375 -1.992 0.00 0.00 -0.270 OA BRANCH 7 11 ATOM 11 C LIG 1 -5.027 -0.378 -0.054 0.00 0.00 +0.108 C BRANCH 11 15 ATOM 12 N LIG 1 -8.418 1.264 0.226 0.00 0.00 -0.301 NA ATOM 13 C LIG 1 -8.158 -0.182 0.328 0.00 0.00 +0.085 C ATOM 14 C LIG 1 -7.100 -0.476 1.394 0.00 0.00 +0.020 C ATOM 15 C LIG 1 -5.782 0.261 1.124 0.00 0.00 +0.009 C ATOM 16 C LIG 1 -6.081 1.752 0.903 0.00 0.00 +0.020 C ATOM 17 C LIG 1 -7.182 1.983 -0.136 0.00 0.00 +0.085 C BRANCH 12 18 ATOM 18 C LIG 1 -9.474 1.538 -0.778 0.00 0.00 +0.104 C BRANCH 18 24 ATOM 19 C LIG 1 -13.409 4.613 -1.029 0.00 0.00 +0.025 C ATOM 20 C LIG 1 -12.316 3.585 -0.750 0.00 0.00 +0.065 C ATOM 21 N LIG 1 -12.498 3.011 0.594 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 -13.316 2.398 0.560 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 -11.341 2.132 0.889 0.00 0.00 +0.101 C ATOM 24 C LIG 1 -10.914 1.178 -0.283 0.00 0.00 +0.085 C ATOM 25 N LIG 1 -11.964 1.134 -1.340 0.00 0.00 -0.287 NA ATOM 26 C LIG 1 -12.287 2.483 -1.851 0.00 0.00 +0.103 C BRANCH 25 27 ATOM 27 C LIG 1 -11.710 0.196 -2.454 0.00 0.00 +0.181 C BRANCH 27 28 ATOM 28 C LIG 1 -11.215 -1.178 -2.002 0.00 0.00 +0.234 C ATOM 29 N LIG 1 -12.036 -2.083 -1.354 0.00 0.00 -0.268 N ATOM 30 C LIG 1 -13.360 -2.086 -0.983 0.00 0.00 +0.057 A ATOM 31 C LIG 1 -13.673 -3.221 -0.340 0.00 0.00 +0.048 A ATOM 32 N LIG 1 -14.932 -3.475 0.122 0.00 0.00 -0.324 N ATOM 33 H LIG 1 -15.148 -4.340 0.603 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -15.974 -2.593 -0.027 0.00 0.00 +0.253 A ATOM 35 C LIG 1 -15.642 -1.301 -0.717 0.00 0.00 +0.023 A ATOM 36 O LIG 1 -17.102 -2.858 0.376 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 -12.515 -4.161 -0.187 0.00 0.00 +0.023 C ATOM 38 C LIG 1 -12.762 -5.501 -0.888 0.00 0.00 +0.019 C ATOM 39 C LIG 1 -12.155 -4.384 1.285 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -14.388 -1.100 -1.178 0.00 0.00 +0.034 A ATOM 41 C LIG 1 -11.418 -3.351 -0.912 0.00 0.00 +0.126 C ATOM 42 O LIG 1 -10.030 -1.472 -2.219 0.00 0.00 -0.274 OA BRANCH 35 43 ATOM 43 C LIG 1 -16.759 -0.307 -0.873 0.00 0.00 +0.075 C BRANCH 43 44 ATOM 44 C LIG 1 -16.880 0.622 0.314 0.00 0.00 -0.043 A ATOM 45 C LIG 1 -17.662 0.266 1.424 0.00 0.00 +0.007 A ATOM 46 C LIG 1 -17.738 1.108 2.534 0.00 0.00 +0.038 A ATOM 47 C LIG 1 -17.032 2.305 2.537 0.00 0.00 +0.123 A ATOM 48 F LIG 1 -17.105 3.112 3.604 0.00 0.00 -0.205 F ATOM 49 C LIG 1 -16.250 2.676 1.450 0.00 0.00 +0.038 A ATOM 50 C LIG 1 -16.174 1.835 0.339 0.00 0.00 +0.007 A ENDBRANCH 43 44 ENDBRANCH 35 43 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 18 24 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 7 11 ENDBRANCH 1 9 BRANCH 4 51 ATOM 51 C LIG 1 2.472 2.087 -1.099 0.00 0.00 +0.244 C ATOM 52 N LIG 1 3.240 1.539 -0.092 0.00 0.00 -0.311 N ATOM 53 H LIG 1 2.797 0.995 0.633 0.00 0.00 +0.149 HD ATOM 54 O LIG 1 2.929 2.783 -1.998 0.00 0.00 -0.270 OA BRANCH 52 55 ATOM 55 C LIG 1 4.612 1.956 0.115 0.00 0.00 +0.108 C BRANCH 55 56 ATOM 56 C LIG 1 5.423 0.901 0.879 0.00 0.00 +0.009 C ATOM 57 C LIG 1 6.708 1.538 1.438 0.00 0.00 +0.020 C ATOM 58 C LIG 1 7.832 0.513 1.528 0.00 0.00 +0.085 C ATOM 59 N LIG 1 8.227 -0.011 0.221 0.00 0.00 -0.301 NA ATOM 60 C LIG 1 7.085 -0.176 -0.704 0.00 0.00 +0.085 C ATOM 61 C LIG 1 5.741 -0.334 0.011 0.00 0.00 +0.020 C BRANCH 59 62 ATOM 62 C LIG 1 9.319 0.714 -0.460 0.00 0.00 +0.104 C BRANCH 62 63 ATOM 63 C LIG 1 10.759 0.799 0.169 0.00 0.00 +0.085 C ATOM 64 N LIG 1 11.377 -0.395 0.808 0.00 0.00 -0.287 NA ATOM 65 C LIG 1 11.555 -0.202 2.249 0.00 0.00 +0.103 C ATOM 66 C LIG 1 12.443 1.043 2.559 0.00 0.00 +0.065 C ATOM 67 C LIG 1 13.928 0.693 2.438 0.00 0.00 +0.025 C ATOM 68 N LIG 1 12.211 2.214 1.687 0.00 0.00 -0.311 NA ATOM 69 H LIG 1 12.259 3.067 2.239 0.00 0.00 +0.122 HD ATOM 70 C LIG 1 10.925 2.121 0.993 0.00 0.00 +0.101 C BRANCH 64 71 ATOM 71 C LIG 1 10.812 -1.696 0.428 0.00 0.00 +0.181 C BRANCH 71 72 ATOM 72 C LIG 1 11.634 -2.880 0.949 0.00 0.00 +0.234 C ATOM 73 N LIG 1 12.933 -3.122 0.532 0.00 0.00 -0.268 N ATOM 74 C LIG 1 13.771 -2.542 -0.391 0.00 0.00 +0.057 A ATOM 75 C LIG 1 14.985 -3.111 -0.363 0.00 0.00 +0.048 A ATOM 76 N LIG 1 15.997 -2.717 -1.192 0.00 0.00 -0.324 N ATOM 77 H LIG 1 16.901 -3.169 -1.166 0.00 0.00 +0.169 HD ATOM 78 C LIG 1 15.855 -1.705 -2.114 0.00 0.00 +0.253 A ATOM 79 C LIG 1 14.523 -1.013 -2.119 0.00 0.00 +0.023 A ATOM 80 O LIG 1 16.759 -1.406 -2.887 0.00 0.00 -0.268 OA ATOM 81 C LIG 1 15.112 -4.187 0.673 0.00 0.00 +0.023 C ATOM 82 C LIG 1 15.552 -5.531 0.086 0.00 0.00 +0.019 C ATOM 83 C LIG 1 16.057 -3.756 1.803 0.00 0.00 +0.019 C ATOM 84 C LIG 1 13.538 -1.468 -1.317 0.00 0.00 +0.034 A ATOM 85 C LIG 1 13.649 -4.245 1.174 0.00 0.00 +0.126 C ATOM 86 O LIG 1 11.106 -3.635 1.782 0.00 0.00 -0.274 OA BRANCH 79 87 ATOM 87 C LIG 1 14.365 0.155 -3.049 0.00 0.00 +0.075 C BRANCH 87 88 ATOM 88 C LIG 1 15.023 1.419 -2.535 0.00 0.00 -0.043 A ATOM 89 C LIG 1 14.489 2.102 -1.429 0.00 0.00 +0.007 A ATOM 90 C LIG 1 15.093 3.267 -0.954 0.00 0.00 +0.038 A ATOM 91 C LIG 1 16.234 3.749 -1.580 0.00 0.00 +0.123 A ATOM 92 F LIG 1 16.811 4.872 -1.127 0.00 0.00 -0.205 F ATOM 93 C LIG 1 16.790 3.083 -2.667 0.00 0.00 +0.038 A ATOM 94 C LIG 1 16.186 1.917 -3.143 0.00 0.00 +0.007 A ENDBRANCH 87 88 ENDBRANCH 79 87 ENDBRANCH 71 72 ENDBRANCH 64 71 ENDBRANCH 62 63 ENDBRANCH 59 62 ENDBRANCH 55 56 ENDBRANCH 52 55 ENDBRANCH 4 51 TORSDOF 18