REMARK Name = BDB049306 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.344 -0.777 3.027 0.00 0.00 -0.010 A ATOM 2 C LIG 1 -0.199 -0.235 2.421 0.00 0.00 +0.015 A ATOM 3 C LIG 1 0.796 -1.062 1.876 0.00 0.00 -0.017 A ATOM 4 C LIG 1 0.637 -2.453 1.960 0.00 0.00 +0.008 A ATOM 5 C LIG 1 -0.488 -3.003 2.575 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -1.470 -2.170 3.108 0.00 0.00 +0.007 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 1.982 -0.478 1.225 0.00 0.00 -0.012 A ATOM 8 C LIG 1 3.155 -0.205 1.971 0.00 0.00 -0.039 A ATOM 9 C LIG 1 3.232 -0.506 3.447 0.00 0.00 +0.044 C ATOM 10 C LIG 1 4.280 0.356 1.337 0.00 0.00 +0.049 A ATOM 11 C LIG 1 4.261 0.651 -0.023 0.00 0.00 +0.121 A ATOM 12 C LIG 1 3.106 0.384 -0.758 0.00 0.00 +0.049 A ATOM 13 C LIG 1 1.967 -0.176 -0.157 0.00 0.00 -0.039 A ATOM 14 C LIG 1 0.752 -0.439 -1.010 0.00 0.00 +0.044 C BRANCH 11 15 ATOM 15 O LIG 1 5.283 1.186 -0.755 0.00 0.00 -0.492 OA BRANCH 15 16 ATOM 16 C LIG 1 6.509 1.515 -0.106 0.00 0.00 +0.230 C BRANCH 16 17 ATOM 17 C LIG 1 7.439 0.306 -0.020 0.00 0.00 +0.063 C BRANCH 17 18 ATOM 18 C LIG 1 7.549 -0.509 -1.305 0.00 0.00 +0.169 C BRANCH 18 19 ATOM 19 S LIG 1 8.303 0.349 -2.679 0.00 0.00 -0.034 S ATOM 20 O LIG 1 9.102 1.445 -2.166 0.00 0.00 -0.175 OA ATOM 21 O LIG 1 8.907 -0.659 -3.531 0.00 0.00 -0.175 OA ATOM 22 C LIG 1 6.939 1.038 -3.589 0.00 0.00 +0.194 C ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 -2.394 0.135 3.618 0.00 0.00 +0.265 C BRANCH 23 24 ATOM 24 O LIG 1 -3.726 -0.332 3.397 0.00 0.00 -0.481 OA BRANCH 24 27 ATOM 25 C LIG 1 -5.977 0.049 0.379 0.00 0.00 +0.009 A ATOM 26 S LIG 1 -5.929 -0.529 1.991 0.00 0.00 -0.056 S ATOM 27 C LIG 1 -4.287 -0.076 2.207 0.00 0.00 +0.159 A ATOM 28 C LIG 1 -3.789 0.497 1.052 0.00 0.00 +0.054 A ATOM 29 C LIG 1 -4.754 0.569 0.004 0.00 0.00 +0.016 A BRANCH 25 30 ATOM 30 C LIG 1 -7.252 -0.081 -0.430 0.00 0.00 +0.111 C BRANCH 30 33 ATOM 31 C LIG 1 -8.203 3.586 -2.115 0.00 0.00 +0.106 C ATOM 32 C LIG 1 -7.860 2.292 -1.524 0.00 0.00 -0.105 C ATOM 33 C LIG 1 -7.582 1.231 -1.033 0.00 0.00 -0.093 C ENDBRANCH 30 33 BRANCH 30 34 ATOM 34 C LIG 1 -7.082 -1.154 -1.509 0.00 0.00 +0.142 C BRANCH 34 35 ATOM 35 C LIG 1 -8.403 -1.522 -2.119 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -9.500 -1.483 -1.590 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -8.270 -1.990 -3.377 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -9.186 -2.211 -3.647 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 30 34 ENDBRANCH 25 30 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 14