REMARK Name = BDB009680 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.422 0.624 -0.019 0.00 0.00 -0.290 N ATOM 2 C LIG 1 -0.704 -0.326 0.163 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.111 0.264 -0.181 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.037 1.759 -0.499 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.962 2.055 -1.557 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.915 3.587 -1.762 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.400 1.625 -0.996 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.434 2.164 -1.395 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.515 -1.666 -0.552 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.215 -1.806 -1.743 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.336 -3.050 -2.370 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -0.276 -4.170 -1.815 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -0.126 -5.699 -2.588 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.008 -4.057 -0.638 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.128 -2.814 -0.012 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.150 -0.000 0.905 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -2.994 0.489 2.212 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -3.958 0.222 3.186 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.741 0.822 4.784 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -5.089 -0.527 2.876 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.261 -1.011 1.580 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.299 -0.748 0.602 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.663 0.535 0.836 0.00 0.00 +0.082 C BRANCH 23 25 ATOM 24 C LIG 1 1.243 -0.865 3.067 0.00 0.00 +0.006 C ATOM 25 C LIG 1 1.355 0.475 2.358 0.00 0.00 +0.019 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 2.802 -0.338 0.203 0.00 0.00 +0.038 C ATOM 27 C LIG 1 2.791 -1.824 0.595 0.00 0.00 +0.012 C BRANCH 26 28 ATOM 28 C LIG 1 4.251 0.261 0.334 0.00 0.00 +0.065 C ATOM 29 C LIG 1 4.708 0.499 1.775 0.00 0.00 +0.041 C ATOM 30 C LIG 1 4.432 1.558 -0.468 0.00 0.00 +0.041 C BRANCH 28 31 ATOM 31 O LIG 1 5.182 -0.684 -0.225 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 4.977 -0.775 -1.172 0.00 0.00 +0.210 HD ENDBRANCH 28 31 ENDBRANCH 26 28 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.173 1.367 -2.917 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -2.484 1.705 -3.567 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -3.570 1.233 -3.273 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -2.370 2.628 -4.537 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -3.283 2.756 -4.868 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10