REMARK Name = BDB052182 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.031 1.719 1.979 0.00 0.00 -0.027 A ATOM 2 C LIG 1 -0.266 1.959 2.455 0.00 0.00 +0.050 A ATOM 3 C LIG 1 -1.208 2.636 1.677 0.00 0.00 +0.121 A ATOM 4 C LIG 1 -0.822 3.171 0.451 0.00 0.00 +0.045 A ATOM 5 C LIG 1 0.488 2.997 -0.005 0.00 0.00 +0.004 A ATOM 6 C LIG 1 1.406 2.262 0.745 0.00 0.00 +0.005 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 1.945 0.782 2.728 0.00 0.00 +0.147 C BRANCH 7 9 ATOM 8 C LIG 1 2.793 -1.109 1.318 0.00 0.00 +0.409 C ATOM 9 N LIG 1 1.877 -0.592 2.224 0.00 0.00 -0.252 N ATOM 10 O LIG 1 2.703 -2.236 0.841 0.00 0.00 -0.226 OA BRANCH 8 11 ATOM 11 O LIG 1 3.823 -0.215 1.033 0.00 0.00 -0.411 OA BRANCH 11 16 ATOM 12 C LIG 1 7.567 -1.543 -3.037 0.00 0.00 +0.044 C ATOM 13 C LIG 1 6.573 -1.176 -1.974 0.00 0.00 -0.050 A ATOM 14 C LIG 1 6.995 -0.960 -0.655 0.00 0.00 +0.007 A ATOM 15 C LIG 1 6.068 -0.653 0.343 0.00 0.00 +0.047 A ATOM 16 C LIG 1 4.716 -0.588 0.020 0.00 0.00 +0.133 A ATOM 17 C LIG 1 4.276 -0.793 -1.286 0.00 0.00 +0.047 A ATOM 18 C LIG 1 5.206 -1.101 -2.280 0.00 0.00 +0.007 A ENDBRANCH 11 16 ENDBRANCH 8 11 BRANCH 9 19 ATOM 19 C LIG 1 0.642 -1.355 2.435 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 -0.427 -1.012 1.400 0.00 0.00 +0.322 C ATOM 21 O LIG 1 -0.253 -0.842 0.203 0.00 0.00 -0.249 OA BRANCH 20 22 ATOM 22 O LIG 1 -1.644 -0.857 1.967 0.00 0.00 -0.480 OA ATOM 23 H LIG 1 -2.204 -0.388 1.296 0.00 0.00 +0.295 HD ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 9 19 ENDBRANCH 7 9 ENDBRANCH 1 7 BRANCH 3 24 ATOM 24 O LIG 1 -2.458 2.662 2.224 0.00 0.00 -0.486 OA BRANCH 24 25 ATOM 25 C LIG 1 -3.565 2.995 1.383 0.00 0.00 +0.288 C BRANCH 25 26 ATOM 26 C LIG 1 -4.039 1.900 0.476 0.00 0.00 +0.120 A ATOM 27 C LIG 1 -5.094 1.963 -0.413 0.00 0.00 +0.129 A ATOM 28 C LIG 1 -6.066 2.995 -0.811 0.00 0.00 +0.088 C ATOM 29 O LIG 1 -5.206 0.751 -1.027 0.00 0.00 -0.440 OA ATOM 30 C LIG 1 -4.216 -0.007 -0.468 0.00 0.00 +0.229 A ATOM 31 N LIG 1 -3.473 0.631 0.422 0.00 0.00 -0.210 NA BRANCH 30 32 ATOM 32 C LIG 1 -4.092 -1.362 -0.980 0.00 0.00 +0.055 A ATOM 33 C LIG 1 -5.145 -2.289 -0.953 0.00 0.00 +0.053 A ATOM 34 CL LIG 1 -6.693 -1.919 -0.270 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -4.964 -3.582 -1.460 0.00 0.00 +0.021 A ATOM 36 C LIG 1 -3.733 -3.964 -1.991 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -2.679 -3.056 -2.018 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -2.859 -1.764 -1.518 0.00 0.00 +0.014 A ENDBRANCH 30 32 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 3 24 TORSDOF 11