REMARK Name = BDB007460 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.201 -0.384 0.844 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.958 0.741 0.086 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.234 1.154 0.795 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -4.322 0.978 -0.066 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -5.621 1.275 0.293 0.00 0.00 +0.065 A ATOM 6 C LIG 1 -5.819 1.762 1.582 0.00 0.00 +0.160 A ATOM 7 C LIG 1 -4.745 1.934 2.466 0.00 0.00 +0.159 A ATOM 8 F LIG 1 -4.968 2.393 3.706 0.00 0.00 -0.202 F ATOM 9 F LIG 1 -7.064 2.062 1.981 0.00 0.00 -0.202 F ATOM 10 N LIG 1 -3.889 0.461 -1.274 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -4.477 0.223 -2.062 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.439 1.627 2.084 0.00 0.00 +0.047 A ATOM 13 C LIG 1 -2.516 0.261 -1.282 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.879 -0.205 -2.213 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -0.880 1.835 -0.201 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.387 1.279 0.473 0.00 0.00 +0.149 C ATOM 17 N LIG 1 0.213 -0.204 0.462 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.320 -0.525 -0.509 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -1.279 3.267 0.118 0.00 0.00 -0.040 A ATOM 20 C LIG 1 -0.954 3.917 1.318 0.00 0.00 +0.024 A ATOM 21 C LIG 1 -1.381 5.227 1.554 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -0.981 5.995 3.043 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -2.131 5.914 0.605 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.458 5.286 -0.593 0.00 0.00 +0.002 A ATOM 25 C LIG 1 -2.037 3.977 -0.834 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 1.696 1.641 -0.251 0.00 0.00 +0.231 C ATOM 27 N LIG 1 2.741 0.817 0.127 0.00 0.00 -0.314 N ATOM 28 H LIG 1 2.464 -0.025 0.626 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 1.811 2.570 -1.041 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.032 0.862 -0.519 0.00 0.00 +0.104 C BRANCH 30 31 ATOM 31 C LIG 1 4.041 0.171 -1.885 0.00 0.00 +0.022 C BRANCH 31 32 ATOM 32 C LIG 1 3.568 -1.297 -1.870 0.00 0.00 -0.007 C ATOM 33 C LIG 1 4.455 -2.240 -1.059 0.00 0.00 +0.035 C ATOM 34 C LIG 1 5.630 -2.551 -1.982 0.00 0.00 +0.115 C ATOM 35 C LIG 1 5.086 -2.427 -3.406 0.00 0.00 +0.031 C ATOM 36 C LIG 1 3.649 -1.923 -3.266 0.00 0.00 +0.006 C BRANCH 34 37 ATOM 37 O LIG 1 6.125 -3.858 -1.747 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 6.403 -3.903 -0.816 0.00 0.00 +0.210 HD ENDBRANCH 34 37 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 39 ATOM 39 C LIG 1 -1.709 -1.821 0.602 0.00 0.00 +0.026 C BRANCH 39 41 ATOM 40 C LIG 1 0.346 -3.128 1.436 0.00 0.00 +0.010 C ATOM 41 C LIG 1 -1.177 -2.947 1.539 0.00 0.00 -0.036 C ATOM 42 C LIG 1 -1.845 -4.270 1.106 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -1.557 -2.675 3.004 0.00 0.00 +0.010 C ENDBRANCH 39 41 ENDBRANCH 1 39 TORSDOF 8