REMARK Name = BDB041860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.307 -0.484 0.842 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -2.904 0.314 -0.339 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -3.642 -0.558 -1.387 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -3.733 -0.145 -2.549 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.347 -1.699 -0.961 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.171 -2.106 0.366 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.866 -3.055 1.120 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -4.127 -3.425 2.206 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -3.181 -2.491 2.300 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -3.180 -1.628 1.194 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.492 -0.922 0.970 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.186 -0.467 1.204 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -0.920 -1.042 0.549 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -0.681 -2.071 -0.377 0.00 0.00 +0.004 A ATOM 15 C LIG 1 0.615 -2.531 -0.617 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.695 -1.963 0.055 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.670 -0.295 1.671 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.836 0.442 0.761 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.467 0.467 0.740 0.00 0.00 -0.307 N ATOM 20 H LIG 1 2.983 1.036 0.060 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 5.503 -0.256 1.517 0.00 0.00 -0.271 OA BRANCH 18 24 ATOM 22 C LIG 1 5.561 3.534 -1.471 0.00 0.00 +0.035 C ATOM 23 C LIG 1 5.052 2.556 -0.461 0.00 0.00 -0.020 C ATOM 24 C LIG 1 5.480 1.287 -0.291 0.00 0.00 +0.024 C BRANCH 24 25 ATOM 25 C LIG 1 6.588 0.600 -1.052 0.00 0.00 +0.124 C BRANCH 25 26 ATOM 26 N LIG 1 7.894 1.262 -0.905 0.00 0.00 -0.297 NA ATOM 27 C LIG 1 8.956 0.489 -1.618 0.00 0.00 +0.097 C ATOM 28 C LIG 1 9.780 0.623 -0.374 0.00 0.00 +0.043 C ATOM 29 C LIG 1 10.729 -0.447 0.029 0.00 0.00 +0.171 C ATOM 30 O LIG 1 11.847 0.484 -0.096 0.00 0.00 -0.378 OA ATOM 31 C LIG 1 10.919 1.587 -0.343 0.00 0.00 +0.171 C ATOM 32 C LIG 1 8.531 0.902 0.401 0.00 0.00 +0.097 C ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 18 24 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 33 ATOM 33 C LIG 1 -6.208 -3.517 1.013 0.00 0.00 +0.067 A ATOM 34 C LIG 1 -7.186 -2.763 0.348 0.00 0.00 +0.028 A ATOM 35 C LIG 1 -8.501 -3.230 0.278 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -8.849 -4.438 0.882 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -7.890 -5.174 1.575 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -6.574 -4.712 1.650 0.00 0.00 +0.028 A ENDBRANCH 7 33 BRANCH 2 39 ATOM 39 N LIG 1 -3.850 1.367 0.064 0.00 0.00 -0.298 N ATOM 40 H LIG 1 -4.663 1.489 -0.524 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 -3.394 2.486 0.741 0.00 0.00 +0.265 C ATOM 42 O LIG 1 -2.243 2.552 1.165 0.00 0.00 -0.268 OA BRANCH 41 43 ATOM 43 C LIG 1 -4.383 3.575 0.898 0.00 0.00 +0.147 A ATOM 44 N LIG 1 -4.016 4.791 1.346 0.00 0.00 -0.160 NA ATOM 45 N LIG 1 -5.160 5.521 1.381 0.00 0.00 -0.178 N ATOM 46 C LIG 1 -6.247 4.804 0.947 0.00 0.00 +0.118 A ATOM 47 C LIG 1 -5.782 3.548 0.638 0.00 0.00 +0.054 A BRANCH 45 48 ATOM 48 C LIG 1 -5.166 6.922 1.833 0.00 0.00 +0.506 C ATOM 49 F LIG 1 -4.479 7.734 0.986 0.00 0.00 -0.149 F ATOM 50 F LIG 1 -6.434 7.419 1.905 0.00 0.00 -0.149 F ATOM 51 F LIG 1 -4.623 7.066 3.071 0.00 0.00 -0.149 F ENDBRANCH 45 48 ENDBRANCH 41 43 ENDBRANCH 2 39 BRANCH 5 52 ATOM 52 C LIG 1 -4.928 -2.547 -2.009 0.00 0.00 +0.112 C ATOM 53 C LIG 1 -3.866 -3.338 -2.764 0.00 0.00 +0.025 C ENDBRANCH 5 52 TORSDOF 11