REMARK Name = BDB041587 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.422 1.273 0.118 0.00 0.00 -0.248 N ATOM 2 C LIG 1 -0.750 0.392 0.953 0.00 0.00 +0.253 C ATOM 3 O LIG 1 -1.168 -0.457 1.719 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 0.683 0.683 0.797 0.00 0.00 +0.043 A ATOM 5 C LIG 1 1.762 0.070 1.405 0.00 0.00 +0.018 A ATOM 6 C LIG 1 3.048 0.536 1.088 0.00 0.00 -0.032 A ATOM 7 C LIG 1 3.198 1.607 0.174 0.00 0.00 +0.017 A ATOM 8 C LIG 1 2.087 2.224 -0.434 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.826 1.735 -0.103 0.00 0.00 -0.006 A ATOM 10 C LIG 1 -0.523 2.173 -0.579 0.00 0.00 +0.151 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 -5.080 0.542 0.192 0.00 0.00 -0.030 A ATOM 12 C LIG 1 -3.699 0.437 0.423 0.00 0.00 +0.048 A ATOM 13 C LIG 1 -2.809 1.368 -0.100 0.00 0.00 +0.130 A ATOM 14 N LIG 1 -3.234 2.414 -0.846 0.00 0.00 -0.217 NA ATOM 15 C LIG 1 -4.551 2.555 -1.077 0.00 0.00 +0.121 A ATOM 16 C LIG 1 -5.479 1.641 -0.586 0.00 0.00 +0.048 A BRANCH 11 17 ATOM 17 C LIG 1 -6.123 -0.531 0.759 0.00 0.00 +0.049 C ATOM 18 C LIG 1 -7.369 0.033 1.502 0.00 0.00 +0.174 C ATOM 19 O LIG 1 -7.245 -0.996 2.523 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 -5.847 -1.161 2.154 0.00 0.00 +0.174 C BRANCH 17 21 ATOM 21 C LIG 1 -6.556 -1.545 -0.321 0.00 0.00 +0.092 C BRANCH 21 24 ATOM 22 C LIG 1 -6.376 -4.608 0.266 0.00 0.00 +0.151 C ATOM 23 N LIG 1 -5.417 -3.818 -0.458 0.00 0.00 -0.320 N ATOM 24 C LIG 1 -5.471 -2.477 -0.741 0.00 0.00 +0.134 A ATOM 25 N LIG 1 -4.419 -2.166 -1.473 0.00 0.00 -0.135 NA ATOM 26 N LIG 1 -3.660 -3.298 -1.643 0.00 0.00 -0.138 NA ATOM 27 C LIG 1 -4.271 -4.281 -1.028 0.00 0.00 +0.224 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 BRANCH 15 28 ATOM 28 N LIG 1 -5.017 3.607 -1.875 0.00 0.00 -0.328 N ATOM 29 H LIG 1 -5.832 4.048 -1.454 0.00 0.00 +0.147 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.019 4.561 -2.365 0.00 0.00 +0.117 C BRANCH 30 31 ATOM 31 C LIG 1 -3.487 5.514 -1.293 0.00 0.00 +0.137 C BRANCH 31 32 ATOM 32 C LIG 1 -4.540 6.425 -0.828 0.00 0.00 +0.064 C ATOM 33 N LIG 1 -5.385 7.135 -0.469 0.00 0.00 -0.197 NA ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 15 28 ENDBRANCH 1 13 BRANCH 8 34 ATOM 34 C LIG 1 2.247 3.353 -1.415 0.00 0.00 +0.418 C ATOM 35 F LIG 1 1.491 4.438 -1.084 0.00 0.00 -0.166 F ATOM 36 F LIG 1 1.861 3.005 -2.673 0.00 0.00 -0.166 F ATOM 37 F LIG 1 3.524 3.808 -1.525 0.00 0.00 -0.166 F ENDBRANCH 8 34 BRANCH 6 38 ATOM 38 C LIG 1 4.267 -0.105 1.725 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 N LIG 1 4.398 -1.533 1.401 0.00 0.00 -0.298 NA ATOM 40 C LIG 1 4.704 -1.787 -0.019 0.00 0.00 +0.085 C ATOM 41 C LIG 1 6.120 -1.378 -0.455 0.00 0.00 +0.022 C ATOM 42 C LIG 1 7.167 -1.987 0.456 0.00 0.00 -0.022 C ATOM 43 C LIG 1 8.636 -1.964 0.051 0.00 0.00 +0.021 C ATOM 44 C LIG 1 7.865 -3.259 0.015 0.00 0.00 +0.013 C ATOM 45 C LIG 1 6.860 -1.793 1.928 0.00 0.00 +0.022 C ATOM 46 C LIG 1 5.412 -2.188 2.250 0.00 0.00 +0.085 C BRANCH 43 47 ATOM 47 C LIG 1 9.121 -1.331 -1.210 0.00 0.00 +0.160 C BRANCH 47 48 ATOM 48 O LIG 1 9.114 0.077 -1.037 0.00 0.00 -0.395 OA ATOM 49 H LIG 1 9.457 0.461 -1.861 0.00 0.00 +0.209 HD ENDBRANCH 47 48 ENDBRANCH 43 47 ENDBRANCH 38 39 ENDBRANCH 6 38 TORSDOF 13