REMARK Name = BDB041808 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.626 0.750 -0.449 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.070 0.469 0.023 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.065 1.031 -1.032 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -4.966 0.319 -1.487 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -3.897 2.385 -1.397 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.635 2.942 -1.137 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.193 4.258 -1.248 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -0.835 4.287 -1.365 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.442 3.075 -0.968 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -1.525 2.201 -0.778 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.730 -0.408 0.985 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.664 -0.157 0.107 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.524 0.456 0.552 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.629 0.796 1.911 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.419 0.536 2.794 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.592 -0.060 2.334 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.996 -1.067 0.500 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 3.961 -3.386 0.519 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.011 -2.471 0.859 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.474 -2.743 1.672 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.026 -4.468 1.099 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 4.453 -3.564 -1.810 0.00 0.00 +0.019 C ATOM 23 C LIG 1 4.865 -3.088 -0.620 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 6.218 -2.449 -0.362 0.00 0.00 +0.088 C ATOM 25 C LIG 1 6.817 -2.958 0.964 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 6.127 -0.979 -0.461 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 5.963 -0.480 -1.847 0.00 0.00 +0.116 C ATOM 28 C LIG 1 6.148 1.053 -1.910 0.00 0.00 +0.135 C ATOM 29 O LIG 1 5.745 1.680 -0.626 0.00 0.00 -0.371 OA ATOM 30 C LIG 1 7.099 1.292 -0.151 0.00 0.00 +0.135 C ATOM 31 C LIG 1 7.593 1.499 -1.601 0.00 0.00 +0.065 C ATOM 32 C LIG 1 7.136 -0.194 0.276 0.00 0.00 +0.116 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -2.905 5.481 -1.099 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -2.324 6.675 -1.556 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -2.986 7.893 -1.379 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -4.222 7.929 -0.733 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.793 6.750 -0.253 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.134 5.528 -0.424 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.336 -0.963 0.193 0.00 0.00 -0.298 N ATOM 40 H LIG 1 -3.728 -1.432 -0.616 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.677 -1.476 1.434 0.00 0.00 +0.265 C ATOM 42 O LIG 1 -3.626 -0.793 2.457 0.00 0.00 -0.268 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.119 -2.888 1.423 0.00 0.00 +0.147 A ATOM 44 N LIG 1 -4.680 -3.457 2.507 0.00 0.00 -0.166 NA ATOM 45 N LIG 1 -4.923 -4.717 2.135 0.00 0.00 -0.268 N ATOM 46 C LIG 1 -4.574 -4.997 0.852 0.00 0.00 +0.109 A ATOM 47 C LIG 1 -4.035 -3.834 0.357 0.00 0.00 +0.054 A BRANCH 45 48 ATOM 48 C LIG 1 -5.567 -5.696 3.036 0.00 0.00 +0.107 C ATOM 49 C LIG 1 -5.167 -5.840 4.486 0.00 0.00 +0.029 C ATOM 50 C LIG 1 -4.852 -6.939 3.515 0.00 0.00 +0.029 C ENDBRANCH 45 48 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 51 ATOM 51 C LIG 1 -4.823 2.921 -2.403 0.00 0.00 +0.112 C ATOM 52 C LIG 1 -4.399 2.556 -3.821 0.00 0.00 +0.025 C ENDBRANCH 5 51 TORSDOF 11