REMARK Name = BDB020127 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.868 -0.594 -0.869 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.041 -1.954 -0.581 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.074 -2.385 0.262 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.948 -1.424 0.800 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.814 -0.057 0.501 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.756 0.345 -0.333 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.244 -3.808 0.576 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -1.397 -4.509 1.456 0.00 0.00 -0.037 A ATOM 9 C LIG 1 -0.233 -3.849 2.142 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -1.639 -5.872 1.678 0.00 0.00 +0.063 A ATOM 11 C LIG 1 -2.709 -6.478 1.043 0.00 0.00 +0.213 A ATOM 12 F LIG 1 -2.932 -7.780 1.273 0.00 0.00 -0.184 F ATOM 13 N LIG 1 -3.548 -5.841 0.207 0.00 0.00 -0.227 NA ATOM 14 C LIG 1 -3.291 -4.531 -0.009 0.00 0.00 +0.122 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 0.738 1.084 -1.624 0.00 0.00 -0.307 N ATOM 16 H LIG 1 0.454 1.638 -0.829 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.261 -0.202 -1.761 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.738 -1.023 -2.537 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 1.923 1.527 -2.323 0.00 0.00 +0.140 C BRANCH 19 24 ATOM 20 C LIG 1 4.910 -0.051 -0.565 0.00 0.00 +0.124 A ATOM 21 C LIG 1 5.375 1.025 0.199 0.00 0.00 +0.091 A ATOM 22 C LIG 1 4.734 2.263 0.149 0.00 0.00 +0.124 A ATOM 23 C LIG 1 3.619 2.422 -0.676 0.00 0.00 +0.051 A ATOM 24 C LIG 1 3.145 1.360 -1.458 0.00 0.00 -0.023 A ATOM 25 C LIG 1 3.798 0.120 -1.389 0.00 0.00 +0.051 A BRANCH 20 27 ATOM 26 C LIG 1 5.189 -2.334 -1.169 0.00 0.00 +0.277 C ATOM 27 O LIG 1 5.625 -1.210 -0.413 0.00 0.00 -0.495 OA ENDBRANCH 20 27 BRANCH 22 28 ATOM 28 O LIG 1 5.088 3.383 0.851 0.00 0.00 -0.495 OA ATOM 29 C LIG 1 6.234 3.279 1.688 0.00 0.00 +0.277 C ENDBRANCH 22 28 ENDBRANCH 19 24 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 30 ATOM 30 C LIG 1 -3.764 0.941 1.137 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N LIG 1 -4.076 2.060 0.273 0.00 0.00 -0.313 N ATOM 32 C LIG 1 -3.423 3.300 0.271 0.00 0.00 +0.204 A ATOM 33 N LIG 1 -2.453 3.718 1.001 0.00 0.00 -0.268 NA ATOM 34 H LIG 1 -2.189 3.001 1.675 0.00 0.00 +0.190 HD ATOM 35 N LIG 1 -4.044 4.011 -0.758 0.00 0.00 -0.320 N ATOM 36 C LIG 1 -3.611 5.317 -1.189 0.00 0.00 +0.152 C ATOM 37 C LIG 1 -4.993 3.216 -1.381 0.00 0.00 +0.106 A ATOM 38 C LIG 1 -5.018 2.033 -0.753 0.00 0.00 +0.107 A ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 8