REMARK Name = BDB062602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 1 -0.182 -1.056 3.443 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C UNK A 1 0.651 -0.836 2.204 0.00 0.00 -0.038 A ATOM 3 C UNK A 1 1.936 -0.279 2.294 0.00 0.00 +0.005 A ATOM 4 C UNK A 1 2.699 -0.056 1.144 0.00 0.00 +0.012 A ATOM 5 C UNK A 1 2.186 -0.403 -0.111 0.00 0.00 +0.022 A ATOM 6 C UNK A 1 0.902 -0.946 -0.211 0.00 0.00 +0.012 A ATOM 7 C UNK A 1 0.145 -1.172 0.940 0.00 0.00 +0.005 A BRANCH 5 8 ATOM 8 C UNK A 1 2.953 -0.165 -1.358 0.00 0.00 +0.193 C ATOM 9 O UNK A 1 2.360 0.201 -2.369 0.00 0.00 -0.287 OA BRANCH 8 10 ATOM 10 C UNK A 1 4.425 -0.359 -1.417 0.00 0.00 +0.022 A ATOM 11 C UNK A 1 5.066 -1.364 -0.679 0.00 0.00 +0.014 A ATOM 12 C UNK A 1 6.452 -1.530 -0.778 0.00 0.00 +0.033 A ATOM 13 C UNK A 1 7.192 -0.696 -1.628 0.00 0.00 +0.126 A ATOM 14 C UNK A 1 6.555 0.298 -2.383 0.00 0.00 +0.033 A ATOM 15 C UNK A 1 5.170 0.458 -2.279 0.00 0.00 +0.014 A BRANCH 13 16 ATOM 16 N UNK A 1 8.647 -0.870 -1.732 0.00 0.00 +0.056 N ATOM 17 O UNK A 1 9.170 -1.760 -1.047 0.00 0.00 -0.126 OA ATOM 18 O UNK A 1 9.265 -0.114 -2.495 0.00 0.00 -0.126 OA ENDBRANCH 13 16 ENDBRANCH 8 10 ENDBRANCH 5 8 ENDBRANCH 1 2 BRANCH 1 19 ATOM 19 S UNK A 1 -0.706 0.487 4.268 0.00 0.00 -0.154 S BRANCH 19 20 ATOM 20 C UNK A 1 -1.566 1.349 2.897 0.00 0.00 +0.103 C BRANCH 20 21 ATOM 21 C UNK A 1 -2.821 0.650 2.371 0.00 0.00 +0.194 C BRANCH 21 23 ATOM 22 C UNK A 0 -3.464 0.405 -0.006 0.00 0.00 +0.401 C ATOM 23 N UNK A 1 -3.193 1.196 1.066 0.00 0.00 -0.267 N ATOM 24 H UNK A 1 -3.578 2.132 1.016 0.00 0.00 +0.153 HD ATOM 25 O UNK A 0 -3.272 -0.799 -0.046 0.00 0.00 -0.226 OA BRANCH 22 26 ATOM 26 O UNK A 0 -3.971 1.172 -0.994 0.00 0.00 -0.445 OA BRANCH 26 28 ATOM 27 C UNK A 0 -5.439 -0.438 -2.143 0.00 0.00 +0.055 C ATOM 28 C UNK A 0 -4.314 0.593 -2.279 0.00 0.00 +0.107 C ATOM 29 C UNK A 0 -3.078 0.006 -2.972 0.00 0.00 +0.055 C ATOM 30 C UNK A 0 -4.830 1.775 -3.115 0.00 0.00 +0.055 C ENDBRANCH 26 28 ENDBRANCH 22 26 ENDBRANCH 21 23 BRANCH 21 31 ATOM 31 C UNK A 1 -3.999 0.892 3.306 0.00 0.00 +0.326 C ATOM 32 O UNK A 1 -4.720 1.880 3.310 0.00 0.00 -0.249 OA BRANCH 31 33 ATOM 33 O UNK A 1 -4.201 -0.107 4.186 0.00 0.00 -0.479 OA ATOM 34 H UNK A 1 -4.971 0.184 4.718 0.00 0.00 +0.295 HD ENDBRANCH 31 33 ENDBRANCH 21 31 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 1 19 TORSDOF 12