REMARK Name = BDB027035 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.121 -2.277 -0.120 0.00 0.00 +0.156 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.517 -1.947 -1.555 0.00 0.00 -0.023 A ATOM 3 C LIG 1 0.912 -2.986 -2.417 0.00 0.00 +0.005 A ATOM 4 C LIG 1 1.295 -2.718 -3.732 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.294 -1.408 -4.205 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.913 -0.366 -3.363 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.530 -0.632 -2.046 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 8 ATOM 8 N LIG 1 1.280 -2.579 0.770 0.00 0.00 -0.303 NA ATOM 9 H LIG 1 1.605 -3.516 0.536 0.00 0.00 +0.123 HD BRANCH 8 10 ATOM 10 C LIG 1 2.444 -1.686 0.689 0.00 0.00 +0.086 C BRANCH 10 11 ATOM 11 C LIG 1 2.258 -0.252 1.201 0.00 0.00 +0.050 C BRANCH 11 15 ATOM 12 C LIG 1 5.959 1.947 1.049 0.00 0.00 +0.105 A ATOM 13 C LIG 1 5.222 1.753 -0.122 0.00 0.00 +0.029 A ATOM 14 C LIG 1 4.024 1.040 -0.069 0.00 0.00 +0.005 A ATOM 15 C LIG 1 3.556 0.527 1.151 0.00 0.00 -0.046 A ATOM 16 C LIG 1 4.303 0.739 2.318 0.00 0.00 +0.005 A ATOM 17 C LIG 1 5.501 1.452 2.272 0.00 0.00 +0.029 A BRANCH 12 18 ATOM 18 S LIG 1 7.479 2.854 0.977 0.00 0.00 +0.056 S ATOM 19 O LIG 1 7.418 3.768 -0.138 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 7.829 3.278 2.314 0.00 0.00 -0.153 OA BRANCH 18 21 ATOM 21 N LIG 1 8.576 1.635 0.589 0.00 0.00 -0.204 NA ATOM 22 H LIG 1 8.124 0.755 0.344 0.00 0.00 +0.144 HD ATOM 23 H LIG 1 9.230 1.525 1.366 0.00 0.00 +0.144 HD ENDBRANCH 18 21 ENDBRANCH 12 18 ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 1 8 BRANCH 1 24 ATOM 24 C LIG 1 -0.917 -1.313 0.526 0.00 0.00 +0.186 C ATOM 25 O LIG 1 -0.642 -0.606 1.497 0.00 0.00 -0.290 OA BRANCH 24 26 ATOM 26 C LIG 1 -2.280 -1.264 -0.044 0.00 0.00 +0.044 A ATOM 27 C LIG 1 -3.358 -0.405 0.368 0.00 0.00 +0.010 A ATOM 28 C LIG 1 -4.459 -0.683 -0.440 0.00 0.00 +0.049 A ATOM 29 C LIG 1 -5.691 -0.020 -0.314 0.00 0.00 +0.052 A ATOM 30 C LIG 1 -5.814 0.971 0.678 0.00 0.00 +0.049 A ATOM 31 C LIG 1 -4.721 1.266 1.501 0.00 0.00 +0.027 A ATOM 32 N LIG 1 -4.078 -1.673 -1.313 0.00 0.00 -0.360 N ATOM 33 H LIG 1 -4.677 -2.074 -2.022 0.00 0.00 +0.165 HD ATOM 34 C LIG 1 -3.501 0.590 1.355 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -2.777 -2.034 -1.083 0.00 0.00 +0.095 A BRANCH 30 36 ATOM 36 N LIG 1 -7.048 1.670 0.843 0.00 0.00 -0.306 N ATOM 37 C LIG 1 -8.213 1.501 0.122 0.00 0.00 +0.204 A ATOM 38 N LIG 1 -9.181 2.300 0.515 0.00 0.00 -0.244 NA ATOM 39 C LIG 1 -8.643 3.027 1.535 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -7.336 2.663 1.758 0.00 0.00 +0.112 A ENDBRANCH 30 36 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 10