REMARK Name = BDB031490 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.799 0.255 -0.677 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.090 1.369 -0.194 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.275 1.243 0.022 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.226 2.271 0.437 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.472 1.688 0.438 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -2.442 0.247 0.142 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.925 3.422 0.693 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.978 0.064 -0.191 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -0.296 -1.027 -0.684 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.937 -2.174 -0.937 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.079 -0.942 -0.917 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -3.386 -0.084 -1.024 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.126 0.404 -2.323 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.998 0.143 -3.383 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.147 -0.608 -3.162 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.231 -0.915 -4.462 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.431 -1.099 -1.893 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -4.560 -0.834 -0.832 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 3.320 0.314 -0.903 0.00 0.00 +0.101 C ATOM 20 C LIG 1 3.697 1.588 -1.676 0.00 0.00 +0.048 C BRANCH 19 21 ATOM 21 O LIG 1 3.690 -0.791 -1.734 0.00 0.00 -0.383 OA ATOM 22 H LIG 1 4.658 -0.760 -1.815 0.00 0.00 +0.211 HD ENDBRANCH 19 21 BRANCH 19 23 ATOM 23 C LIG 1 4.031 0.208 0.493 0.00 0.00 +0.123 C BRANCH 23 28 ATOM 24 C LIG 1 8.405 -1.507 -1.133 0.00 0.00 +0.105 C ATOM 25 N LIG 1 8.244 -1.072 0.252 0.00 0.00 -0.303 NA ATOM 26 C LIG 1 7.879 0.356 0.343 0.00 0.00 +0.099 C ATOM 27 C LIG 1 6.424 0.684 -0.078 0.00 0.00 +0.100 C ATOM 28 N LIG 1 5.451 -0.138 0.633 0.00 0.00 -0.297 NA ATOM 29 C LIG 1 5.758 -1.573 0.578 0.00 0.00 +0.100 C ATOM 30 C LIG 1 7.229 -1.874 0.964 0.00 0.00 +0.099 C ENDBRANCH 23 28 ENDBRANCH 19 23 ENDBRANCH 1 19 BRANCH 6 31 ATOM 31 O LIG 1 -2.834 -0.355 1.379 0.00 0.00 -0.346 OA BRANCH 31 32 ATOM 32 C LIG 1 -2.382 -1.677 1.648 0.00 0.00 +0.179 C BRANCH 32 33 ATOM 33 C LIG 1 -3.054 -2.241 2.892 0.00 0.00 +0.070 C ATOM 34 C LIG 1 -3.280 -1.296 4.069 0.00 0.00 +0.019 C ATOM 35 C LIG 1 -4.458 -1.779 3.275 0.00 0.00 +0.019 C BRANCH 33 36 ATOM 36 C LIG 1 -2.640 -3.639 3.231 0.00 0.00 +0.219 C ATOM 37 O LIG 1 -1.587 -3.872 3.804 0.00 0.00 -0.275 OA ATOM 38 N LIG 1 -3.496 -4.619 2.826 0.00 0.00 -0.329 N ATOM 39 H LIG 1 -3.265 -5.577 3.062 0.00 0.00 +0.145 HD ATOM 40 H LIG 1 -4.382 -4.421 2.383 0.00 0.00 +0.145 HD ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 6 31 BRANCH 5 41 ATOM 41 C LIG 1 -3.668 2.380 0.894 0.00 0.00 +0.166 C BRANCH 41 42 ATOM 42 C LIG 1 -4.499 2.945 -0.237 0.00 0.00 +0.059 A ATOM 43 N LIG 1 -5.740 2.425 -0.421 0.00 0.00 -0.257 NA ATOM 44 C LIG 1 -6.465 2.899 -1.465 0.00 0.00 +0.131 A ATOM 45 C LIG 1 -6.015 3.881 -2.333 0.00 0.00 +0.059 A ATOM 46 CL LIG 1 -6.993 4.428 -3.633 0.00 0.00 -0.082 Cl ATOM 47 C LIG 1 -4.752 4.417 -2.124 0.00 0.00 +0.023 A ATOM 48 C LIG 1 -3.981 3.947 -1.060 0.00 0.00 +0.026 A ENDBRANCH 41 42 ENDBRANCH 5 41 TORSDOF 11