REMARK Name = BDB023586 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.865 0.915 -1.086 0.00 0.00 -0.008 A ATOM 2 C LIG 1 2.232 1.491 0.036 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.963 1.055 0.386 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.099 1.547 1.456 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.090 0.862 1.353 0.00 0.00 -0.256 N ATOM 6 C LIG 1 -1.071 -0.192 0.331 0.00 0.00 +0.195 C ATOM 7 O LIG 1 0.427 2.403 2.255 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.281 0.059 -0.302 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.885 -0.501 -1.406 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.264 -1.447 -2.120 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.163 -0.086 -1.798 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.271 -0.057 -0.621 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.425 -0.849 -0.452 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.539 -0.696 -1.283 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -4.524 0.263 -2.290 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -5.901 0.466 -3.298 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -3.406 1.071 -2.472 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.292 0.917 -1.640 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.271 1.375 -1.486 0.00 0.00 +0.116 C ATOM 20 C LIG 1 4.682 1.064 -2.931 0.00 0.00 +0.052 C BRANCH 19 25 ATOM 21 C LIG 1 6.955 -1.917 1.248 0.00 0.00 +0.172 C ATOM 22 N LIG 1 6.369 -0.720 0.697 0.00 0.00 -0.274 N ATOM 23 N LIG 1 6.713 0.474 1.201 0.00 0.00 -0.180 NA ATOM 24 C LIG 1 5.998 1.339 0.478 0.00 0.00 +0.141 A ATOM 25 C LIG 1 5.188 0.708 -0.499 0.00 0.00 +0.025 A ATOM 26 C LIG 1 5.470 -0.638 -0.326 0.00 0.00 +0.114 A ENDBRANCH 19 25 BRANCH 19 27 ATOM 27 O LIG 1 4.337 2.802 -1.371 0.00 0.00 -0.379 OA ATOM 28 H LIG 1 3.499 3.159 -1.710 0.00 0.00 +0.211 HD ENDBRANCH 19 27 ENDBRANCH 1 19 BRANCH 6 29 ATOM 29 O LIG 1 -1.093 -1.404 1.090 0.00 0.00 -0.345 OA BRANCH 29 30 ATOM 30 C LIG 1 -0.738 -2.605 0.412 0.00 0.00 +0.198 C BRANCH 30 31 ATOM 31 C LIG 1 -1.264 -3.776 1.205 0.00 0.00 +0.090 C ATOM 32 C LIG 1 -0.429 -5.016 1.389 0.00 0.00 +0.040 C ATOM 33 C LIG 1 -0.671 -4.094 2.551 0.00 0.00 +0.040 C BRANCH 31 34 ATOM 34 O LIG 1 -2.682 -3.995 1.097 0.00 0.00 -0.386 OA ATOM 35 H LIG 1 -2.896 -4.513 0.302 0.00 0.00 +0.210 HD ENDBRANCH 31 34 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 6 29 BRANCH 5 36 ATOM 36 C LIG 1 -2.192 1.067 2.277 0.00 0.00 +0.166 C BRANCH 36 37 ATOM 37 C LIG 1 -3.321 1.907 1.706 0.00 0.00 +0.059 A ATOM 38 N LIG 1 -3.002 2.982 0.937 0.00 0.00 -0.257 NA ATOM 39 C LIG 1 -4.018 3.720 0.432 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -5.357 3.445 0.657 0.00 0.00 +0.070 A ATOM 41 C LIG 1 -5.673 2.352 1.461 0.00 0.00 +0.022 A ATOM 42 C LIG 1 -4.645 1.577 1.999 0.00 0.00 +0.026 A BRANCH 40 43 ATOM 43 C LIG 1 -6.373 4.265 0.081 0.00 0.00 +0.101 C ATOM 44 N LIG 1 -7.199 4.932 -0.388 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 11