REMARK Name = BDB053583 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.067 1.529 -0.900 0.00 0.00 +0.119 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.218 0.921 0.277 0.00 0.00 +0.172 C ATOM 3 O LIG 1 -1.550 1.629 1.501 0.00 0.00 -0.370 OA ATOM 4 C LIG 1 -0.581 1.488 2.547 0.00 0.00 +0.179 C ATOM 5 C LIG 1 0.308 0.246 2.424 0.00 0.00 +0.136 C ATOM 6 N LIG 1 1.027 0.254 1.148 0.00 0.00 -0.296 N ATOM 7 C LIG 1 2.315 -0.204 0.929 0.00 0.00 +0.219 C ATOM 8 O LIG 1 2.853 -0.106 -0.177 0.00 0.00 -0.275 OA ATOM 9 C LIG 1 0.301 0.856 0.021 0.00 0.00 +0.142 C BRANCH 7 10 ATOM 10 C LIG 1 3.055 -0.869 2.091 0.00 0.00 +0.079 C ATOM 11 C LIG 1 4.528 -1.155 1.735 0.00 0.00 +0.045 C ATOM 12 C LIG 1 4.515 -2.585 1.209 0.00 0.00 +0.132 C ATOM 13 C LIG 1 3.557 -3.272 2.195 0.00 0.00 +0.080 C ATOM 14 C LIG 1 2.437 -2.244 2.404 0.00 0.00 +0.033 C BRANCH 13 15 ATOM 15 N LIG 1 3.032 -4.550 1.717 0.00 0.00 -0.325 NA ATOM 16 H LIG 1 3.812 -5.201 1.614 0.00 0.00 +0.119 HD ATOM 17 H LIG 1 2.737 -4.394 0.746 0.00 0.00 +0.119 HD ENDBRANCH 13 15 BRANCH 12 18 ATOM 18 O LIG 1 3.997 -2.673 -0.120 0.00 0.00 -0.390 OA ATOM 19 H LIG 1 3.810 -1.770 -0.453 0.00 0.00 +0.210 HD ENDBRANCH 12 18 ENDBRANCH 7 10 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 C LIG 1 -1.751 0.914 -2.289 0.00 0.00 -0.005 A ATOM 21 C LIG 1 -1.840 -0.490 -2.578 0.00 0.00 +0.006 A ATOM 22 C LIG 1 -1.519 -0.940 -3.890 0.00 0.00 +0.049 A ATOM 23 CL LIG 1 -1.617 -2.615 -4.349 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 -1.121 -0.058 -4.894 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.048 1.296 -4.625 0.00 0.00 +0.002 A ATOM 26 C LIG 1 -1.365 1.769 -3.352 0.00 0.00 +0.007 A BRANCH 21 27 ATOM 27 C LIG 1 -2.278 -1.496 -1.585 0.00 0.00 -0.016 A ATOM 28 C LIG 1 -1.349 -2.350 -0.960 0.00 0.00 +0.012 A ATOM 29 C LIG 1 -1.757 -3.344 -0.053 0.00 0.00 -0.044 A ATOM 30 C LIG 1 -3.126 -3.485 0.215 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -4.060 -2.657 -0.404 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -3.639 -1.677 -1.303 0.00 0.00 +0.008 A BRANCH 29 33 ATOM 33 C LIG 1 -0.723 -4.259 0.580 0.00 0.00 +0.013 C ATOM 34 C LIG 1 -0.831 -5.679 0.020 0.00 0.00 +0.012 C ATOM 35 C LIG 1 -0.819 -4.268 2.108 0.00 0.00 +0.012 C ENDBRANCH 29 33 ENDBRANCH 21 27 ENDBRANCH 1 20 BRANCH 1 36 ATOM 36 O LIG 1 -3.456 1.190 -0.647 0.00 0.00 -0.381 OA ATOM 37 H LIG 1 -3.585 1.296 0.314 0.00 0.00 +0.211 HD ENDBRANCH 1 36 BRANCH 1 38 ATOM 38 C LIG 1 -2.129 3.098 -0.836 0.00 0.00 +0.042 C BRANCH 38 39 ATOM 39 C LIG 1 -0.807 3.870 -0.762 0.00 0.00 +0.005 C BRANCH 39 40 ATOM 40 C LIG 1 -1.029 5.365 -0.993 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 0.275 6.150 -0.895 0.00 0.00 +0.159 C BRANCH 41 43 ATOM 42 C LIG 1 1.157 8.329 -1.059 0.00 0.00 +0.193 C ATOM 43 O LIG 1 -0.014 7.527 -1.128 0.00 0.00 -0.383 OA ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 1 38 TORSDOF 13