REMARK Name = BDB017485 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.015 -0.798 -1.904 0.00 0.00 -0.285 N ATOM 2 H LIG 1 0.147 0.022 -1.328 0.00 0.00 +0.155 HD ATOM 3 C LIG 1 1.120 -1.350 -2.540 0.00 0.00 +0.229 C ATOM 4 O LIG 1 1.086 -2.394 -3.192 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 12 ATOM 5 C LIG 1 -6.496 -0.277 -0.284 0.00 0.00 +0.237 C ATOM 6 N LIG 1 -5.666 -1.215 0.347 0.00 0.00 -0.284 N ATOM 7 C LIG 1 -5.870 -2.644 0.004 0.00 0.00 +0.167 C ATOM 8 C LIG 1 -5.294 -2.953 -1.383 0.00 0.00 +0.067 C ATOM 9 C LIG 1 -3.887 -2.397 -1.513 0.00 0.00 -0.040 A ATOM 10 C LIG 1 -3.417 -1.389 -0.641 0.00 0.00 -0.025 A ATOM 11 C LIG 1 -2.125 -0.866 -0.823 0.00 0.00 +0.028 A ATOM 12 C LIG 1 -1.280 -1.355 -1.825 0.00 0.00 +0.034 A ATOM 13 C LIG 1 -1.758 -2.349 -2.679 0.00 0.00 +0.023 A ATOM 14 C LIG 1 -3.055 -2.854 -2.540 0.00 0.00 +0.006 A ATOM 15 C LIG 1 -4.247 -0.927 0.544 0.00 0.00 +0.144 C ATOM 16 O LIG 1 -7.483 -0.647 -0.932 0.00 0.00 -0.274 OA BRANCH 7 17 ATOM 17 C LIG 1 -7.277 -3.237 0.219 0.00 0.00 +0.234 C ATOM 18 N LIG 1 -7.940 -2.702 1.308 0.00 0.00 -0.307 N ATOM 19 H LIG 1 -7.647 -1.776 1.584 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -7.693 -4.213 -0.402 0.00 0.00 -0.274 OA BRANCH 18 21 ATOM 21 C LIG 1 -9.298 -3.094 1.640 0.00 0.00 +0.103 C ATOM 22 C LIG 1 -9.638 -2.817 3.095 0.00 0.00 -0.024 A ATOM 23 C LIG 1 -10.997 -2.890 3.468 0.00 0.00 -0.042 A ATOM 24 C LIG 1 -11.374 -2.715 4.804 0.00 0.00 +0.004 A ATOM 25 C LIG 1 -10.407 -2.469 5.776 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.059 -2.401 5.423 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -12.017 -3.227 2.409 0.00 0.00 +0.035 C ATOM 28 C LIG 1 -11.761 -2.414 1.144 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -8.674 -2.585 4.093 0.00 0.00 +0.006 A ATOM 30 C LIG 1 -10.296 -2.406 0.686 0.00 0.00 +0.027 C ENDBRANCH 18 21 ENDBRANCH 7 17 BRANCH 5 31 ATOM 31 C LIG 1 -6.258 1.245 -0.034 0.00 0.00 +0.164 C BRANCH 31 33 ATOM 32 C LIG 1 -6.014 2.110 -2.350 0.00 0.00 +0.230 C ATOM 33 N LIG 1 -6.776 1.943 -1.209 0.00 0.00 -0.302 N ATOM 34 H LIG 1 -7.779 1.987 -1.360 0.00 0.00 +0.150 HD ATOM 35 O LIG 1 -4.825 1.808 -2.403 0.00 0.00 -0.274 OA BRANCH 32 36 ATOM 36 C LIG 1 -6.819 2.644 -3.561 0.00 0.00 +0.137 C ATOM 37 C LIG 1 -5.906 3.141 -4.674 0.00 0.00 +0.034 C BRANCH 36 39 ATOM 38 C LIG 1 -7.270 4.903 -2.689 0.00 0.00 +0.101 C ATOM 39 N LIG 1 -7.841 3.633 -3.134 0.00 0.00 -0.309 NA ATOM 40 H LIG 1 -8.458 3.816 -3.927 0.00 0.00 +0.122 HD ENDBRANCH 36 39 ENDBRANCH 32 36 ENDBRANCH 31 33 BRANCH 31 41 ATOM 41 C LIG 1 -6.905 1.776 1.287 0.00 0.00 -0.011 C ATOM 42 C LIG 1 -6.733 3.310 1.361 0.00 0.00 +0.013 C ATOM 43 C LIG 1 -8.409 1.459 1.373 0.00 0.00 +0.013 C ATOM 44 C LIG 1 -6.213 1.172 2.525 0.00 0.00 +0.013 C ENDBRANCH 31 41 ENDBRANCH 5 31 ENDBRANCH 1 12 BRANCH 3 45 ATOM 45 C LIG 1 2.409 -0.502 -2.458 0.00 0.00 +0.087 C ATOM 46 C LIG 1 3.696 -1.317 -2.447 0.00 0.00 -0.010 A ATOM 47 C LIG 1 4.566 -0.889 -1.435 0.00 0.00 +0.041 A ATOM 48 C LIG 1 5.768 -1.543 -1.216 0.00 0.00 +0.027 A ATOM 49 C LIG 1 6.126 -2.626 -2.039 0.00 0.00 -0.041 A ATOM 50 C LIG 1 5.279 -3.000 -3.097 0.00 0.00 +0.004 A ATOM 51 N LIG 1 3.979 0.172 -0.729 0.00 0.00 -0.269 N ATOM 52 C LIG 1 4.453 1.017 0.258 0.00 0.00 +0.234 C ATOM 53 O LIG 1 3.655 1.690 0.921 0.00 0.00 -0.274 OA ATOM 54 C LIG 1 4.063 -2.348 -3.306 0.00 0.00 +0.007 A ATOM 55 C LIG 1 2.565 0.221 -1.102 0.00 0.00 +0.134 C ATOM 56 C LIG 1 2.415 0.502 -3.617 0.00 0.00 +0.027 C BRANCH 49 57 ATOM 57 C LIG 1 7.414 -3.384 -1.784 0.00 0.00 +0.070 C BRANCH 57 58 ATOM 58 C LIG 1 7.547 -3.917 -0.371 0.00 0.00 -0.043 A ATOM 59 C LIG 1 6.615 -4.843 0.134 0.00 0.00 +0.007 A ATOM 60 C LIG 1 6.726 -5.319 1.443 0.00 0.00 +0.038 A ATOM 61 C LIG 1 7.767 -4.872 2.249 0.00 0.00 +0.123 A ATOM 62 F LIG 1 7.867 -5.320 3.509 0.00 0.00 -0.205 F ATOM 63 C LIG 1 8.704 -3.964 1.765 0.00 0.00 +0.038 A ATOM 64 C LIG 1 8.596 -3.489 0.457 0.00 0.00 +0.007 A ENDBRANCH 57 58 ENDBRANCH 49 57 BRANCH 52 65 ATOM 65 C LIG 1 5.974 1.125 0.466 0.00 0.00 +0.181 C BRANCH 65 66 ATOM 66 N LIG 1 6.391 2.484 0.869 0.00 0.00 -0.287 NA ATOM 67 C LIG 1 7.715 2.556 1.531 0.00 0.00 +0.085 C ATOM 68 C LIG 1 8.057 4.018 1.994 0.00 0.00 +0.101 C ATOM 69 N LIG 1 7.327 5.114 1.333 0.00 0.00 -0.311 NA ATOM 70 H LIG 1 7.865 5.974 1.410 0.00 0.00 +0.122 HD ATOM 71 C LIG 1 7.061 4.777 -0.067 0.00 0.00 +0.065 C ATOM 72 C LIG 1 6.372 5.949 -0.766 0.00 0.00 +0.025 C ATOM 73 C LIG 1 6.213 3.480 -0.207 0.00 0.00 +0.103 C BRANCH 67 74 ATOM 74 C LIG 1 8.878 1.923 0.694 0.00 0.00 +0.105 C BRANCH 74 75 ATOM 75 N LIG 1 10.209 1.946 1.325 0.00 0.00 -0.294 NA ATOM 76 C LIG 1 11.307 1.617 0.374 0.00 0.00 +0.079 C ATOM 77 C LIG 1 11.177 0.251 -0.324 0.00 0.00 +0.026 C ATOM 78 C LIG 1 12.671 1.698 1.103 0.00 0.00 +0.178 C ATOM 79 O LIG 1 12.712 0.809 2.232 0.00 0.00 -0.377 OA ATOM 80 C LIG 1 11.695 1.178 3.172 0.00 0.00 +0.175 C ATOM 81 C LIG 1 10.294 1.115 2.543 0.00 0.00 +0.113 C ENDBRANCH 74 75 ENDBRANCH 67 74 ENDBRANCH 65 66 ENDBRANCH 52 65 ENDBRANCH 3 45 TORSDOF 15