REMARK Name = BDB063517 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.382 2.098 -0.350 0.00 0.00 -0.022 C ATOM 2 C LIG 1 2.561 2.718 0.675 0.00 0.00 +0.005 C ATOM 3 C LIG 1 1.251 2.537 0.906 0.00 0.00 +0.018 C ATOM 4 C LIG 1 0.278 1.651 0.162 0.00 0.00 +0.209 C ATOM 5 C LIG 1 -0.265 0.375 0.985 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.151 -0.969 0.097 0.00 0.00 +0.084 C ATOM 7 C LIG 1 -0.860 -2.190 0.800 0.00 0.00 +0.136 C ATOM 8 O LIG 1 -1.724 -2.882 -0.142 0.00 0.00 -0.364 OA ATOM 9 C LIG 1 -1.584 -1.911 2.118 0.00 0.00 +0.214 C ATOM 10 C LIG 1 -2.431 -0.640 2.066 0.00 0.00 +0.093 C ATOM 11 C LIG 1 -0.656 -3.653 0.396 0.00 0.00 +0.200 C ATOM 12 C LIG 1 1.156 -1.271 -0.748 0.00 0.00 +0.219 C ATOM 13 C LIG 1 2.573 -1.532 -0.160 0.00 0.00 +0.156 C ATOM 14 C LIG 1 3.216 -0.312 0.512 0.00 0.00 +0.236 C ATOM 15 O LIG 1 4.339 -0.872 1.194 0.00 0.00 -0.454 OA ATOM 16 C LIG 1 3.975 -2.114 1.638 0.00 0.00 +0.314 C ATOM 17 O LIG 1 4.605 -2.742 2.472 0.00 0.00 -0.250 OA ATOM 18 C LIG 1 2.723 -2.595 0.928 0.00 0.00 +0.134 C ATOM 19 C LIG 1 2.949 -4.022 0.438 0.00 0.00 +0.022 C ATOM 20 C LIG 1 0.441 0.224 2.373 0.00 0.00 +0.019 C ATOM 21 C LIG 1 -1.815 0.530 1.276 0.00 0.00 +0.190 C ATOM 22 C LIG 1 3.674 0.782 -0.412 0.00 0.00 +0.026 C ENDROOT BRANCH 13 23 ATOM 23 O LIG 1 3.419 -1.925 -1.286 0.00 0.00 -0.380 OA ATOM 24 H LIG 1 4.353 -1.920 -1.003 0.00 0.00 +0.211 HD ENDBRANCH 13 23 BRANCH 1 25 ATOM 25 C LIG 1 3.957 3.079 -1.357 0.00 0.00 +0.194 C BRANCH 25 26 ATOM 26 O LIG 1 4.866 3.979 -0.717 0.00 0.00 -0.375 OA BRANCH 26 28 ATOM 27 C LIG 1 7.054 4.474 0.091 0.00 0.00 +0.034 C ATOM 28 C LIG 1 6.191 3.459 -0.633 0.00 0.00 +0.157 C ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 1 25 BRANCH 4 29 ATOM 29 O LIG 1 -0.797 2.547 -0.204 0.00 0.00 -0.457 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.637 3.252 -1.361 0.00 0.00 +0.305 C ATOM 31 O LIG 1 0.296 3.148 -2.144 0.00 0.00 -0.251 OA ATOM 32 C LIG 1 -1.761 4.229 -1.522 0.00 0.00 +0.136 C ENDBRANCH 29 30 ENDBRANCH 4 29 BRANCH 9 33 ATOM 33 O LIG 1 -2.500 -2.978 2.480 0.00 0.00 -0.458 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.082 -3.854 3.430 0.00 0.00 +0.304 C ATOM 35 O LIG 1 -0.979 -3.856 3.957 0.00 0.00 -0.251 OA ATOM 36 C LIG 1 -3.170 -4.837 3.735 0.00 0.00 +0.136 C ENDBRANCH 33 34 ENDBRANCH 9 33 BRANCH 12 37 ATOM 37 O LIG 1 0.868 -2.379 -1.658 0.00 0.00 -0.458 OA BRANCH 37 38 ATOM 38 C LIG 1 0.252 -2.083 -2.836 0.00 0.00 +0.304 C ATOM 39 O LIG 1 -0.116 -0.971 -3.187 0.00 0.00 -0.251 OA ATOM 40 C LIG 1 0.050 -3.333 -3.634 0.00 0.00 +0.136 C ENDBRANCH 37 38 ENDBRANCH 12 37 BRANCH 21 41 ATOM 41 O LIG 1 -2.540 0.597 0.021 0.00 0.00 -0.461 OA BRANCH 41 42 ATOM 42 C LIG 1 -3.748 1.228 0.033 0.00 0.00 +0.308 C ATOM 43 O LIG 1 -4.229 1.799 1.000 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 C LIG 1 -4.383 1.104 -1.335 0.00 0.00 +0.123 C BRANCH 44 45 ATOM 45 C LIG 1 -5.796 1.702 -1.405 0.00 0.00 -0.007 C ATOM 46 C LIG 1 -6.819 0.804 -0.704 0.00 0.00 +0.008 C ATOM 47 C LIG 1 -6.208 1.909 -2.864 0.00 0.00 +0.008 C ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 41 42 ENDBRANCH 21 41 TORSDOF 14