REMARK Name = BDB050674 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.065 -0.516 -0.197 0.00 0.00 +0.195 A ATOM 2 N LIG 1 -0.366 0.591 -0.813 0.00 0.00 -0.187 NA ATOM 3 C LIG 1 -1.562 0.503 -1.417 0.00 0.00 +0.222 A ATOM 4 C LIG 1 -2.331 -0.630 -1.423 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -1.793 -1.700 -0.756 0.00 0.00 +0.222 A ATOM 6 N LIG 1 -0.599 -1.677 -0.142 0.00 0.00 -0.187 NA ENDROOT BRANCH 1 7 ATOM 7 S LIG 1 1.642 -0.459 0.609 0.00 0.00 -0.071 S BRANCH 7 8 ATOM 8 C LIG 1 2.676 -0.049 -0.844 0.00 0.00 +0.162 C BRANCH 8 9 ATOM 9 C LIG 1 2.497 1.386 -1.308 0.00 0.00 +0.318 C ATOM 10 O LIG 1 2.473 1.743 -2.480 0.00 0.00 -0.250 OA BRANCH 9 11 ATOM 11 O LIG 1 2.432 2.305 -0.324 0.00 0.00 -0.480 OA ATOM 12 H LIG 1 2.271 3.158 -0.784 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 C LIG 1 4.163 -0.385 -0.632 0.00 0.00 +0.026 C BRANCH 13 14 ATOM 14 C LIG 1 4.858 0.337 0.531 0.00 0.00 +0.001 C BRANCH 14 16 ATOM 15 C LIG 1 6.662 -1.414 0.982 0.00 0.00 +0.004 C ATOM 16 C LIG 1 6.357 0.030 0.617 0.00 0.00 -0.003 C ENDBRANCH 14 16 ENDBRANCH 13 14 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 3 17 ATOM 17 O LIG 1 -2.087 1.600 -2.073 0.00 0.00 -0.476 OA BRANCH 17 18 ATOM 18 C LIG 1 -1.269 2.776 -2.021 0.00 0.00 +0.235 C BRANCH 18 19 ATOM 19 C LIG 1 -1.541 3.570 -0.742 0.00 0.00 +0.076 C BRANCH 19 20 ATOM 20 C LIG 1 -0.521 4.654 -0.496 0.00 0.00 -0.044 A ATOM 21 C LIG 1 -0.420 5.758 -1.357 0.00 0.00 +0.004 A ATOM 22 C LIG 1 0.528 6.754 -1.118 0.00 0.00 +0.000 A ATOM 23 C LIG 1 1.384 6.658 -0.021 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.289 5.567 0.843 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.338 4.572 0.609 0.00 0.00 +0.004 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 3 17 BRANCH 5 26 ATOM 26 O LIG 1 -2.549 -2.856 -0.751 0.00 0.00 -0.476 OA BRANCH 26 27 ATOM 27 C LIG 1 -1.983 -3.906 0.043 0.00 0.00 +0.235 C BRANCH 27 28 ATOM 28 C LIG 1 -2.926 -5.111 0.025 0.00 0.00 +0.076 C BRANCH 28 29 ATOM 29 C LIG 1 -4.152 -4.902 0.884 0.00 0.00 -0.044 A ATOM 30 C LIG 1 -5.295 -4.286 0.356 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -6.423 -4.084 1.153 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -6.418 -4.492 2.486 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -5.285 -5.101 3.023 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -4.156 -5.303 2.228 0.00 0.00 +0.004 A ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 15