REMARK Name = BDB021795 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.450 -1.341 -1.013 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.373 -0.300 -0.943 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -0.859 0.968 -1.011 0.00 0.00 -0.269 N ATOM 4 H LIG 1 0.134 1.050 -0.895 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -2.571 -0.542 -0.792 0.00 0.00 -0.252 OA ENDROOT BRANCH 1 9 ATOM 6 N LIG 1 3.651 0.055 -1.502 0.00 0.00 -0.302 NA ATOM 7 C LIG 1 2.965 -0.611 -2.621 0.00 0.00 +0.086 C ATOM 8 C LIG 1 1.438 -0.595 -2.529 0.00 0.00 +0.038 C ATOM 9 C LIG 1 1.018 -1.240 -1.202 0.00 0.00 +0.080 C ATOM 10 C LIG 1 1.765 -0.660 0.011 0.00 0.00 +0.038 C ATOM 11 C LIG 1 2.775 0.416 -0.386 0.00 0.00 +0.086 C BRANCH 6 12 ATOM 12 C LIG 1 4.857 -0.689 -1.108 0.00 0.00 +0.085 C BRANCH 12 13 ATOM 13 C LIG 1 5.854 0.093 -0.242 0.00 0.00 +0.028 C BRANCH 13 14 ATOM 14 C LIG 1 6.330 1.387 -0.906 0.00 0.00 +0.090 C BRANCH 14 16 ATOM 15 C LIG 1 8.179 2.606 0.588 0.00 0.00 +0.004 C ATOM 16 C LIG 1 7.348 2.057 -0.083 0.00 0.00 -0.106 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 3 17 ATOM 17 C LIG 1 -1.562 2.191 -1.024 0.00 0.00 +0.035 A ATOM 18 C LIG 1 -2.947 2.298 -1.165 0.00 0.00 +0.035 A ATOM 19 C LIG 1 -3.580 3.557 -1.163 0.00 0.00 +0.057 A ATOM 20 C LIG 1 -2.802 4.714 -1.027 0.00 0.00 +0.012 A ATOM 21 C LIG 1 -1.418 4.616 -0.900 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -0.803 3.363 -0.900 0.00 0.00 +0.023 A BRANCH 19 23 ATOM 23 C LIG 1 -5.080 3.636 -1.306 0.00 0.00 +0.417 C ATOM 24 F LIG 1 -5.735 2.994 -0.299 0.00 0.00 -0.166 F ATOM 25 F LIG 1 -5.561 4.912 -1.304 0.00 0.00 -0.166 F ATOM 26 F LIG 1 -5.526 3.074 -2.463 0.00 0.00 -0.166 F ENDBRANCH 19 23 ENDBRANCH 3 17 BRANCH 1 27 ATOM 27 C LIG 1 -0.977 -2.699 -0.801 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 -0.666 -3.240 0.583 0.00 0.00 -0.009 A ATOM 29 C LIG 1 -1.365 -2.849 1.750 0.00 0.00 +0.038 A ATOM 30 C LIG 1 -0.966 -3.390 2.980 0.00 0.00 +0.023 A ATOM 31 C LIG 1 0.085 -4.309 3.068 0.00 0.00 +0.002 A ATOM 32 C LIG 1 0.757 -4.707 1.923 0.00 0.00 +0.000 A ATOM 33 C LIG 1 0.384 -4.180 0.690 0.00 0.00 +0.007 A BRANCH 29 34 ATOM 34 N LIG 1 -2.445 -1.936 1.652 0.00 0.00 -0.282 N ATOM 35 H LIG 1 -2.650 -1.575 0.723 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -3.267 -1.476 2.663 0.00 0.00 +0.241 C ATOM 37 O LIG 1 -3.214 -1.760 3.853 0.00 0.00 -0.271 OA BRANCH 36 38 ATOM 38 C LIG 1 -4.314 -0.543 2.146 0.00 0.00 +0.063 C ATOM 39 C LIG 1 -5.266 -0.058 2.961 0.00 0.00 -0.025 C ATOM 40 C LIG 1 -6.342 0.876 2.516 0.00 0.00 +0.035 C ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 11