REMARK Name = BDB013358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.125 -0.247 3.376 0.00 0.00 +0.021 C ATOM 2 C LIG 1 -2.048 0.206 2.218 0.00 0.00 +0.055 C ATOM 3 C LIG 1 -1.119 0.857 1.170 0.00 0.00 +0.223 C ATOM 4 O LIG 1 -0.847 2.056 1.264 0.00 0.00 -0.275 OA ATOM 5 N LIG 1 -0.517 0.040 0.209 0.00 0.00 -0.289 N ATOM 6 C LIG 1 -0.836 -1.403 0.208 0.00 0.00 +0.114 C ATOM 7 C LIG 1 -2.360 -1.652 0.393 0.00 0.00 +0.045 C ATOM 8 C LIG 1 -2.878 -0.979 1.676 0.00 0.00 +0.026 C ENDROOT BRANCH 6 9 ATOM 9 C LIG 1 -0.248 -2.245 -0.928 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.525 -2.001 -2.282 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.037 -2.791 -3.289 0.00 0.00 +0.020 A ATOM 12 C LIG 1 0.888 -3.839 -2.954 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.595 -4.798 -4.193 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 1.176 -4.106 -1.620 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.608 -3.317 -0.615 0.00 0.00 +0.007 A ENDBRANCH 6 9 BRANCH 7 16 ATOM 16 C LIG 1 -3.264 -1.299 -0.790 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.491 0.022 -1.207 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.325 0.291 -2.295 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -4.572 1.920 -2.793 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -4.952 -0.744 -2.982 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.744 -2.060 -2.577 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.910 -2.335 -1.490 0.00 0.00 +0.004 A ENDBRANCH 7 16 BRANCH 5 23 ATOM 23 C LIG 1 0.774 0.512 -0.364 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 0.587 1.784 -1.176 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.100 1.876 -2.596 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -0.377 1.869 -2.335 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 1.859 0.690 0.736 0.00 0.00 +0.132 C BRANCH 27 28 ATOM 28 N LIG 1 3.250 0.626 0.226 0.00 0.00 -0.175 NA BRANCH 28 29 ATOM 29 S LIG 1 3.996 -0.835 -0.079 0.00 0.00 +0.029 S ATOM 30 O LIG 1 3.213 -1.883 0.539 0.00 0.00 -0.158 OA ATOM 31 O LIG 1 5.405 -0.685 0.214 0.00 0.00 -0.158 OA ATOM 32 C LIG 1 3.844 -1.004 -1.847 0.00 0.00 +0.215 C ENDBRANCH 28 29 BRANCH 28 33 ATOM 33 C LIG 1 3.917 1.885 -0.131 0.00 0.00 +0.151 C BRANCH 33 34 ATOM 34 C LIG 1 4.288 2.640 1.110 0.00 0.00 +0.005 A ATOM 35 S LIG 1 3.682 4.223 1.370 0.00 0.00 -0.100 S ATOM 36 C LIG 1 4.505 4.364 2.862 0.00 0.00 +0.045 A ATOM 37 C LIG 1 5.236 3.236 3.157 0.00 0.00 +0.008 A ATOM 38 C LIG 1 5.115 2.242 2.144 0.00 0.00 +0.012 A ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 5 23 BRANCH 2 39 ATOM 39 C LIG 1 -2.988 1.333 2.742 0.00 0.00 +0.136 C BRANCH 39 40 ATOM 40 C LIG 1 -3.984 0.933 3.808 0.00 0.00 +0.306 C ATOM 41 O LIG 1 -4.175 -0.199 4.219 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 -4.686 1.994 4.273 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 -4.438 2.844 3.861 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 2 39 TORSDOF 12