REMARK Name = BDB017969 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.559 -1.428 -0.307 0.00 0.00 -0.012 A ATOM 2 C LIG 1 -1.557 -1.539 0.684 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -2.680 -0.733 0.594 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -3.841 -0.667 1.488 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -4.707 0.270 0.960 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -4.186 0.895 -0.256 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -3.966 -1.331 2.498 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -2.877 0.175 -0.438 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.923 0.286 -1.422 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -2.090 1.131 -2.446 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.777 -0.513 -1.367 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.948 2.405 -0.062 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -4.209 3.314 -1.106 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.970 4.683 -0.950 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.457 5.164 0.251 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.162 6.848 0.443 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.178 4.288 1.296 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -3.416 2.919 1.139 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -5.126 0.702 -1.315 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -5.237 -0.609 -1.854 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 0.683 -2.340 -0.263 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 1.997 -1.686 -0.828 0.00 0.00 +0.028 C ATOM 23 C LIG 1 2.320 -0.317 -0.172 0.00 0.00 +0.022 C ATOM 24 C LIG 1 3.782 0.072 -0.393 0.00 0.00 +0.085 C ATOM 25 N LIG 1 4.712 -0.848 0.280 0.00 0.00 -0.292 NA ATOM 26 C LIG 1 4.183 -2.213 0.405 0.00 0.00 +0.085 C ATOM 27 C LIG 1 3.241 -2.608 -0.732 0.00 0.00 +0.022 C BRANCH 25 28 ATOM 28 C LIG 1 6.045 -0.840 -0.365 0.00 0.00 +0.205 C BRANCH 28 29 ATOM 29 C LIG 1 6.712 0.534 -0.303 0.00 0.00 +0.322 C ATOM 30 O LIG 1 6.378 1.491 -0.989 0.00 0.00 -0.249 OA BRANCH 29 31 ATOM 31 O LIG 1 7.723 0.527 0.612 0.00 0.00 -0.458 OA BRANCH 31 32 ATOM 32 C LIG 1 8.497 1.725 0.876 0.00 0.00 +0.105 C ATOM 33 C LIG 1 9.240 2.202 -0.379 0.00 0.00 +0.055 C ATOM 34 C LIG 1 7.618 2.827 1.478 0.00 0.00 +0.055 C ATOM 35 C LIG 1 9.537 1.295 1.924 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 BRANCH 21 37 ATOM 36 C LIG 1 0.209 -3.677 -2.459 0.00 0.00 +0.007 C ATOM 37 C LIG 1 0.313 -3.691 -0.940 0.00 0.00 +0.036 C ENDBRANCH 21 37 BRANCH 21 38 ATOM 38 O LIG 1 0.953 -2.678 1.111 0.00 0.00 -0.384 OA ATOM 39 H LIG 1 0.915 -1.862 1.637 0.00 0.00 +0.211 HD ENDBRANCH 21 38 ENDBRANCH 1 21 BRANCH 5 40 ATOM 40 C LIG 1 -5.982 0.620 1.560 0.00 0.00 +0.146 C BRANCH 40 41 ATOM 41 C LIG 1 -7.132 -0.207 1.034 0.00 0.00 -0.030 A ATOM 42 C LIG 1 -7.298 -1.539 1.445 0.00 0.00 +0.006 A ATOM 43 C LIG 1 -8.347 -2.312 0.942 0.00 0.00 +0.020 A ATOM 44 C LIG 1 -9.236 -1.757 0.024 0.00 0.00 +0.041 A ATOM 45 CL LIG 1 -10.524 -2.710 -0.604 0.00 0.00 -0.084 Cl ATOM 46 C LIG 1 -9.086 -0.436 -0.394 0.00 0.00 +0.020 A ATOM 47 C LIG 1 -8.037 0.337 0.110 0.00 0.00 +0.006 A ENDBRANCH 40 41 ENDBRANCH 5 40 TORSDOF 12