REMARK Name = BDB039221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.536 -3.309 -0.272 0.00 0.00 +0.403 C ATOM 2 N LIG 1 5.019 -2.026 -0.263 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.617 -1.872 0.096 0.00 0.00 +0.148 C ATOM 4 C LIG 1 3.036 -0.513 -0.208 0.00 0.00 +0.002 A ATOM 5 C LIG 1 3.823 0.551 -0.720 0.00 0.00 -0.021 A ATOM 6 C LIG 1 3.217 1.780 -1.028 0.00 0.00 +0.047 A ATOM 7 C LIG 1 1.854 2.010 -0.799 0.00 0.00 +0.048 A ATOM 8 C LIG 1 1.099 0.961 -0.256 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.244 0.835 0.102 0.00 0.00 -0.324 N ATOM 10 C LIG 1 -0.429 -0.469 0.543 0.00 0.00 +0.114 A ATOM 11 N LIG 1 0.723 -1.119 0.519 0.00 0.00 -0.232 NA ATOM 12 CL LIG 1 4.118 3.086 -1.723 0.00 0.00 -0.083 Cl ATOM 13 C LIG 1 5.292 0.306 -0.987 0.00 0.00 +0.056 C ATOM 14 C LIG 1 1.665 -0.270 0.026 0.00 0.00 +0.094 A ATOM 15 C LIG 1 5.854 -0.840 -0.150 0.00 0.00 +0.116 C ATOM 16 O LIG 1 4.858 -4.322 -0.144 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 17 ATOM 17 C LIG 1 -1.668 -1.188 1.026 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -2.888 -1.138 0.114 0.00 0.00 +0.012 C ATOM 19 C LIG 1 -3.963 -2.139 0.559 0.00 0.00 +0.015 C ATOM 20 C LIG 1 -4.150 -2.222 2.087 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -3.485 -1.058 2.827 0.00 0.00 +0.015 C ATOM 22 C LIG 1 -1.996 -0.908 2.499 0.00 0.00 +0.012 C BRANCH 20 23 ATOM 23 C LIG 1 -3.663 -3.545 2.649 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -2.899 -4.336 2.126 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -4.172 -3.799 3.872 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -3.775 -4.661 4.115 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 10 17 BRANCH 1 28 ATOM 27 C LIG 1 7.454 -4.639 -0.464 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.887 -3.329 -0.440 0.00 0.00 -0.454 OA ENDBRANCH 1 28 BRANCH 9 29 ATOM 29 C LIG 1 -1.181 1.954 -0.055 0.00 0.00 +0.090 C ATOM 30 C LIG 1 -2.068 2.237 1.156 0.00 0.00 +0.031 C BRANCH 29 31 ATOM 31 C LIG 1 -1.912 1.890 -1.411 0.00 0.00 +0.060 C BRANCH 31 32 ATOM 32 C LIG 1 -2.625 3.171 -1.774 0.00 0.00 -0.045 A ATOM 33 C LIG 1 -1.909 4.263 -2.283 0.00 0.00 +0.004 A ATOM 34 C LIG 1 -2.565 5.453 -2.601 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -3.942 5.562 -2.414 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -4.664 4.482 -1.910 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.010 3.291 -1.592 0.00 0.00 +0.004 A ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 9 29 TORSDOF 7