REMARK Name = BDB000876 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.642 -0.314 0.421 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -2.011 0.822 -0.306 0.00 0.00 +0.164 A ATOM 3 C LIG 1 -1.039 1.720 -0.757 0.00 0.00 +0.078 A ATOM 4 C LIG 1 0.305 1.550 -0.469 0.00 0.00 +0.080 A ATOM 5 C LIG 1 0.702 0.427 0.269 0.00 0.00 +0.044 A ATOM 6 C LIG 1 2.090 0.327 0.510 0.00 0.00 +0.135 A ATOM 7 N LIG 1 2.957 1.288 0.117 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 2.448 2.306 -0.583 0.00 0.00 +0.223 A ATOM 9 N LIG 1 1.164 2.477 -0.901 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.288 -0.496 0.716 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 -2.274 -2.399 1.406 0.00 0.00 +0.277 C ATOM 12 O LIG 1 -2.640 -1.174 0.786 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 2.594 -0.784 1.243 0.00 0.00 -0.284 N ATOM 14 H LIG 1 2.126 -1.645 0.976 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 3.854 -0.903 1.734 0.00 0.00 +0.120 A ATOM 16 N LIG 1 4.729 0.148 1.811 0.00 0.00 -0.264 N ATOM 17 H LIG 1 4.554 1.095 1.486 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 5.932 -0.179 2.327 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 5.806 -1.486 2.610 0.00 0.00 +0.073 A ATOM 20 C LIG 1 4.530 -1.984 2.248 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 6.946 -2.231 3.223 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 8.095 -2.462 2.250 0.00 0.00 +0.223 C ATOM 23 N LIG 1 8.445 -1.337 1.524 0.00 0.00 -0.285 N ATOM 24 H LIG 1 7.825 -0.534 1.653 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 8.657 -3.555 2.207 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 9.467 -1.197 0.569 0.00 0.00 +0.034 A ATOM 27 C LIG 1 9.549 0.032 -0.100 0.00 0.00 +0.035 A ATOM 28 C LIG 1 10.529 0.263 -1.081 0.00 0.00 +0.057 A ATOM 29 C LIG 1 11.449 -0.753 -1.371 0.00 0.00 +0.012 A ATOM 30 C LIG 1 11.377 -1.976 -0.706 0.00 0.00 +0.002 A ATOM 31 C LIG 1 10.389 -2.196 0.259 0.00 0.00 +0.023 A BRANCH 28 32 ATOM 32 C LIG 1 10.606 1.595 -1.780 0.00 0.00 +0.417 C ATOM 33 F LIG 1 11.337 2.507 -1.082 0.00 0.00 -0.166 F ATOM 34 F LIG 1 9.383 2.167 -1.971 0.00 0.00 -0.166 F ATOM 35 F LIG 1 11.178 1.525 -3.015 0.00 0.00 -0.166 F ENDBRANCH 28 32 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 36 ATOM 36 O LIG 1 -3.294 1.122 -0.685 0.00 0.00 -0.488 OA BRANCH 36 37 ATOM 37 C LIG 1 -4.226 1.167 0.404 0.00 0.00 +0.230 C BRANCH 37 38 ATOM 38 C LIG 1 -5.235 2.283 0.130 0.00 0.00 +0.056 C BRANCH 38 39 ATOM 39 C LIG 1 -6.141 1.998 -1.078 0.00 0.00 +0.087 C BRANCH 39 40 ATOM 40 N LIG 1 -7.050 0.852 -0.891 0.00 0.00 -0.302 NA ATOM 41 C LIG 1 -7.682 0.452 -2.158 0.00 0.00 +0.085 C ATOM 42 C LIG 1 -9.088 1.020 -2.345 0.00 0.00 +0.021 C ATOM 43 C LIG 1 -10.039 0.560 -1.227 0.00 0.00 +0.017 C ATOM 44 C LIG 1 -9.267 0.220 0.061 0.00 0.00 +0.021 C ATOM 45 C LIG 1 -8.015 1.085 0.196 0.00 0.00 +0.085 C BRANCH 43 46 ATOM 46 C LIG 1 -10.909 -0.617 -1.682 0.00 0.00 +0.159 C BRANCH 46 47 ATOM 47 O LIG 1 -11.872 -0.950 -0.689 0.00 0.00 -0.395 OA ATOM 48 H LIG 1 -11.400 -1.346 0.062 0.00 0.00 +0.209 HD ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 14