REMARK Name = BDB040182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.872 1.148 -0.007 0.00 0.00 +0.121 A ATOM 2 N LIG 1 -1.549 0.991 -0.149 0.00 0.00 -0.217 NA ATOM 3 C LIG 1 -1.047 -0.218 -0.435 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -1.884 -1.328 -0.557 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -3.283 -1.229 -0.388 0.00 0.00 -0.034 A ATOM 6 C LIG 1 -3.747 0.070 -0.115 0.00 0.00 +0.047 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 0.349 -0.338 -0.607 0.00 0.00 -0.248 N ATOM 8 C LIG 1 1.248 0.725 -0.524 0.00 0.00 +0.253 C ATOM 9 O LIG 1 1.091 1.914 -0.316 0.00 0.00 -0.270 OA ATOM 10 C LIG 1 2.584 0.158 -0.755 0.00 0.00 +0.043 A ATOM 11 C LIG 1 3.806 0.805 -0.763 0.00 0.00 +0.018 A ATOM 12 C LIG 1 4.952 0.037 -1.005 0.00 0.00 -0.032 A ATOM 13 C LIG 1 4.827 -1.358 -1.220 0.00 0.00 +0.017 A ATOM 14 C LIG 1 3.575 -2.002 -1.209 0.00 0.00 +0.061 A ATOM 15 C LIG 1 2.455 -1.210 -0.971 0.00 0.00 -0.006 A ATOM 16 C LIG 1 1.012 -1.594 -0.893 0.00 0.00 +0.151 C BRANCH 14 17 ATOM 17 C LIG 1 3.444 -3.484 -1.428 0.00 0.00 +0.418 C ATOM 18 F LIG 1 4.614 -4.108 -1.727 0.00 0.00 -0.166 F ATOM 19 F LIG 1 2.942 -4.120 -0.333 0.00 0.00 -0.166 F ATOM 20 F LIG 1 2.588 -3.778 -2.446 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 6.322 0.683 -1.005 0.00 0.00 +0.116 C BRANCH 21 22 ATOM 22 N LIG 1 7.056 0.305 0.205 0.00 0.00 -0.307 NA ATOM 23 H LIG 1 6.455 0.489 1.009 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 8.373 0.960 0.284 0.00 0.00 +0.017 C ATOM 25 C LIG 1 8.206 2.454 0.679 0.00 0.00 +0.022 C ATOM 26 C LIG 1 9.285 2.226 1.760 0.00 0.00 +0.004 C ATOM 27 C LIG 1 8.913 0.728 1.729 0.00 0.00 +0.022 C ATOM 28 C LIG 1 9.339 0.593 -0.828 0.00 0.00 +0.027 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 12 21 ENDBRANCH 3 7 BRANCH 5 29 ATOM 29 C LIG 1 -4.258 -2.560 -0.519 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -4.080 -3.346 -1.868 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -3.934 -4.656 -1.080 0.00 0.00 +0.002 C ATOM 32 C LIG 1 -3.713 -3.846 0.206 0.00 0.00 +0.012 C BRANCH 29 33 ATOM 33 C LIG 1 -5.722 -2.197 -0.158 0.00 0.00 +0.088 C BRANCH 33 34 ATOM 34 C LIG 1 -6.725 -3.302 -0.175 0.00 0.00 +0.134 A ATOM 35 N LIG 1 -7.324 -3.854 0.928 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -7.136 -3.497 2.308 0.00 0.00 +0.151 C ATOM 37 C LIG 1 -8.171 -4.812 0.462 0.00 0.00 +0.224 A ATOM 38 N LIG 1 -8.116 -4.845 -0.847 0.00 0.00 -0.138 NA ATOM 39 N LIG 1 -7.219 -3.885 -1.250 0.00 0.00 -0.135 NA ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 5 29 BRANCH 1 40 ATOM 40 N LIG 1 -3.405 2.411 0.301 0.00 0.00 -0.325 N ATOM 41 H LIG 1 -4.128 2.644 -0.372 0.00 0.00 +0.148 HD BRANCH 40 42 ATOM 42 C LIG 1 -2.396 3.475 0.352 0.00 0.00 +0.141 C BRANCH 42 47 ATOM 43 C LIG 1 -5.038 7.423 2.013 0.00 0.00 +0.172 C ATOM 44 N LIG 1 -4.113 6.567 1.312 0.00 0.00 -0.274 N ATOM 45 N LIG 1 -3.275 7.100 0.405 0.00 0.00 -0.180 NA ATOM 46 C LIG 1 -2.570 6.050 -0.026 0.00 0.00 +0.139 A ATOM 47 C LIG 1 -2.962 4.840 0.589 0.00 0.00 +0.007 A ATOM 48 C LIG 1 -3.969 5.220 1.456 0.00 0.00 +0.113 A ENDBRANCH 42 47 ENDBRANCH 40 42 ENDBRANCH 1 40 TORSDOF 11