REMARK Name = BDB008345 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.302 0.506 0.587 0.00 0.00 -0.330 N ATOM 2 C LIG 1 -1.315 1.562 0.329 0.00 0.00 +0.105 C ATOM 3 C LIG 1 0.121 1.048 0.507 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.258 -0.393 0.000 0.00 0.00 +0.006 C ATOM 5 C LIG 1 -0.708 -1.333 0.759 0.00 0.00 +0.024 C ATOM 6 C LIG 1 -1.845 -0.582 1.454 0.00 0.00 +0.105 C ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.545 2.212 -0.171 0.00 0.00 +0.127 A ATOM 8 C LIG 1 -6.459 1.153 -0.139 0.00 0.00 +0.017 A ATOM 9 C LIG 1 -5.941 -0.132 0.087 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -4.574 -0.335 0.316 0.00 0.00 +0.023 A ATOM 11 C LIG 1 -3.654 0.723 0.350 0.00 0.00 +0.033 A ATOM 12 C LIG 1 -4.179 1.998 0.087 0.00 0.00 +0.069 A BRANCH 8 13 ATOM 13 C LIG 1 -7.950 1.389 -0.385 0.00 0.00 +0.138 C ATOM 14 N LIG 1 -8.378 1.323 -1.828 0.00 0.00 -0.282 NA ATOM 15 C LIG 1 -9.864 1.435 -1.968 0.00 0.00 +0.059 C ATOM 16 C LIG 1 -10.357 2.830 -1.545 0.00 0.00 +0.024 C ATOM 17 C LIG 1 -10.667 0.311 -1.241 0.00 0.00 +0.056 C ATOM 18 C LIG 1 -10.107 0.065 0.117 0.00 0.00 -0.016 A ATOM 19 C LIG 1 -10.639 -0.638 1.230 0.00 0.00 +0.003 A ATOM 20 C LIG 1 -9.705 -0.526 2.264 0.00 0.00 +0.047 A ATOM 21 C LIG 1 -9.902 -1.102 3.524 0.00 0.00 +0.026 A ATOM 22 C LIG 1 -11.087 -1.814 3.734 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -12.038 -1.939 2.723 0.00 0.00 +0.001 A ATOM 24 N LIG 1 -8.653 0.227 1.789 0.00 0.00 -0.356 N ATOM 25 H LIG 1 -7.832 0.477 2.326 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -11.827 -1.356 1.467 0.00 0.00 +0.010 A ATOM 27 C LIG 1 -8.865 0.548 0.475 0.00 0.00 +0.042 A BRANCH 14 28 ATOM 28 C LIG 1 -7.826 0.142 -2.542 0.00 0.00 +0.157 C BRANCH 28 29 ATOM 29 C LIG 1 -8.191 -0.046 -4.024 0.00 0.00 +0.355 C ATOM 30 F LIG 1 -7.494 -1.103 -4.525 0.00 0.00 -0.208 F ATOM 31 F LIG 1 -7.818 1.036 -4.753 0.00 0.00 -0.208 F ENDBRANCH 28 29 ENDBRANCH 14 28 ENDBRANCH 8 13 BRANCH 7 33 ATOM 32 C LIG 1 -5.371 4.145 -1.460 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -6.029 3.479 -0.382 0.00 0.00 -0.495 OA ENDBRANCH 7 33 ENDBRANCH 1 11 BRANCH 4 34 ATOM 34 C LIG 1 1.706 -0.927 -0.013 0.00 0.00 +0.088 C BRANCH 34 35 ATOM 35 N LIG 1 2.297 -1.055 1.330 0.00 0.00 -0.299 NA ATOM 36 C LIG 1 3.089 -2.304 1.462 0.00 0.00 +0.103 C ATOM 37 C LIG 1 4.442 -2.321 0.709 0.00 0.00 +0.120 C ATOM 38 N LIG 1 5.261 -1.156 1.109 0.00 0.00 -0.323 N ATOM 39 C LIG 1 4.550 0.124 0.946 0.00 0.00 +0.120 C ATOM 40 C LIG 1 3.184 0.084 1.681 0.00 0.00 +0.103 C BRANCH 38 41 ATOM 41 C LIG 1 6.620 -1.250 0.770 0.00 0.00 +0.090 A ATOM 42 C LIG 1 7.328 -0.394 -0.102 0.00 0.00 +0.145 A ATOM 43 C LIG 1 8.700 -0.587 -0.309 0.00 0.00 +0.080 A ATOM 44 C LIG 1 9.342 -1.624 0.355 0.00 0.00 +0.129 A ATOM 45 N LIG 1 8.717 -2.473 1.193 0.00 0.00 -0.248 NA ATOM 46 C LIG 1 7.392 -2.258 1.375 0.00 0.00 +0.138 A BRANCH 44 47 ATOM 47 C LIG 1 10.812 -1.842 0.160 0.00 0.00 +0.263 C ATOM 48 N LIG 1 11.585 -0.692 0.115 0.00 0.00 -0.299 N ATOM 49 H LIG 1 11.197 0.151 0.533 0.00 0.00 +0.150 HD ATOM 50 O LIG 1 11.292 -2.965 0.054 0.00 0.00 -0.269 OA BRANCH 48 51 ATOM 51 C LIG 1 13.040 -0.772 0.094 0.00 0.00 +0.160 C ATOM 52 C LIG 1 13.598 0.608 0.455 0.00 0.00 +0.240 C ATOM 53 O LIG 1 12.908 1.493 0.958 0.00 0.00 -0.273 OA ATOM 54 N LIG 1 14.928 0.812 0.181 0.00 0.00 -0.255 N ATOM 55 H LIG 1 15.264 1.743 0.391 0.00 0.00 +0.158 HD ATOM 56 C LIG 1 15.616 0.186 -0.827 0.00 0.00 +0.219 C ATOM 57 O LIG 1 16.604 0.710 -1.334 0.00 0.00 -0.275 OA ATOM 58 C LIG 1 15.095 -1.163 -1.259 0.00 0.00 +0.098 C ATOM 59 C LIG 1 13.574 -1.179 -1.275 0.00 0.00 +0.041 C ENDBRANCH 48 51 ENDBRANCH 44 47 BRANCH 42 60 ATOM 60 O LIG 1 6.618 0.582 -0.757 0.00 0.00 -0.493 OA ATOM 61 C LIG 1 7.334 1.558 -1.503 0.00 0.00 +0.277 C ENDBRANCH 42 60 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 11