REMARK Name = BDB017801 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.532 -0.585 -1.105 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.890 0.098 -1.061 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -2.658 0.466 -0.143 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.946 -0.684 -1.692 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.187 -1.365 -2.689 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.314 0.004 -1.391 0.00 0.00 +0.094 C BRANCH 6 7 ATOM 7 C LIG 1 -4.953 1.408 -1.502 0.00 0.00 +0.127 C BRANCH 7 9 ATOM 8 C LIG 1 -3.924 2.970 0.247 0.00 0.00 +0.236 C ATOM 9 N LIG 1 -4.908 2.183 -0.267 0.00 0.00 -0.310 N ATOM 10 H LIG 1 -5.665 2.053 0.396 0.00 0.00 +0.149 HD ATOM 11 O LIG 1 -4.037 3.402 1.391 0.00 0.00 -0.271 OA BRANCH 8 13 ATOM 12 C LIG 1 -1.611 3.712 -0.023 0.00 0.00 +0.013 C ATOM 13 C LIG 1 -2.736 3.257 -0.590 0.00 0.00 +0.059 C ENDBRANCH 8 13 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -5.072 -0.876 -0.370 0.00 0.00 +0.059 C BRANCH 14 15 ATOM 15 C LIG 1 -4.564 -2.296 -0.280 0.00 0.00 -0.043 A ATOM 16 C LIG 1 -4.755 -3.199 -1.328 0.00 0.00 +0.023 A ATOM 17 C LIG 1 -4.238 -4.481 -1.206 0.00 0.00 +0.111 A ATOM 18 N LIG 1 -3.562 -4.921 -0.123 0.00 0.00 -0.263 NA ATOM 19 C LIG 1 -3.396 -4.035 0.881 0.00 0.00 +0.111 A ATOM 20 C LIG 1 -3.868 -2.732 0.850 0.00 0.00 +0.023 A ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 0.017 -1.943 -1.109 0.00 0.00 -0.304 N ATOM 22 H LIG 1 -0.057 -2.440 -1.991 0.00 0.00 +0.149 HD ATOM 23 C LIG 1 -0.060 -2.727 0.025 0.00 0.00 +0.213 C ATOM 24 O LIG 1 -0.424 -2.300 1.115 0.00 0.00 -0.276 OA BRANCH 23 25 ATOM 25 C LIG 1 0.351 -4.164 -0.230 0.00 0.00 +0.092 C ATOM 26 C LIG 1 0.519 -4.955 1.055 0.00 0.00 +0.013 C ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 27 ATOM 27 C LIG 1 0.272 0.368 -1.992 0.00 0.00 +0.094 C BRANCH 27 28 ATOM 28 C LIG 1 1.461 0.913 -1.266 0.00 0.00 +0.082 A ATOM 29 S LIG 1 2.983 0.129 -1.359 0.00 0.00 -0.072 S ATOM 30 C LIG 1 3.661 1.323 -0.320 0.00 0.00 +0.039 A ATOM 31 C LIG 1 2.671 2.245 0.017 0.00 0.00 +0.078 A ATOM 32 C LIG 1 3.006 3.317 0.866 0.00 0.00 +0.029 A ATOM 33 C LIG 1 4.313 3.438 1.353 0.00 0.00 +0.006 A ATOM 34 C LIG 1 5.303 2.509 1.012 0.00 0.00 -0.044 A ATOM 35 C LIG 1 4.977 1.435 0.163 0.00 0.00 +0.021 A ATOM 36 N LIG 1 1.423 2.006 -0.536 0.00 0.00 -0.244 NA BRANCH 34 37 ATOM 37 C LIG 1 6.710 2.675 1.565 0.00 0.00 +0.013 C ATOM 38 C LIG 1 7.109 1.493 2.452 0.00 0.00 +0.012 C ATOM 39 C LIG 1 7.733 2.888 0.446 0.00 0.00 +0.012 C ENDBRANCH 34 37 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 12