REMARK Name = BDB051923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.405 1.550 -0.643 0.00 0.00 +0.125 A ATOM 2 C LIG 1 -1.042 0.318 -1.216 0.00 0.00 +0.012 A ATOM 3 C LIG 1 -1.888 -0.797 -1.058 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -3.100 -0.707 -0.358 0.00 0.00 -0.017 A ATOM 5 C LIG 1 -3.447 0.534 0.190 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -2.611 1.649 0.051 0.00 0.00 +0.046 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.976 -1.878 -0.203 0.00 0.00 -0.017 A ATOM 8 C LIG 1 -4.434 -2.591 -1.323 0.00 0.00 +0.023 A ATOM 9 C LIG 1 -5.258 -3.712 -1.168 0.00 0.00 +0.059 A ATOM 10 C LIG 1 -5.663 -4.123 0.106 0.00 0.00 +0.015 A ATOM 11 C LIG 1 -5.218 -3.425 1.226 0.00 0.00 +0.001 A ATOM 12 C LIG 1 -4.380 -2.316 1.071 0.00 0.00 +0.008 A BRANCH 9 13 ATOM 13 C LIG 1 -5.717 -4.424 -2.380 0.00 0.00 +0.337 C ATOM 14 O LIG 1 -6.099 -3.854 -3.385 0.00 0.00 -0.245 OA BRANCH 13 15 ATOM 15 O LIG 1 -5.626 -5.765 -2.262 0.00 0.00 -0.477 OA ATOM 16 H LIG 1 -5.146 -6.069 -1.469 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 4 7 BRANCH 1 17 ATOM 17 O LIG 1 -0.505 2.566 -0.812 0.00 0.00 -0.492 OA BRANCH 17 18 ATOM 18 C LIG 1 -0.804 3.870 -0.322 0.00 0.00 +0.229 C BRANCH 18 19 ATOM 19 C LIG 1 -0.411 4.041 1.147 0.00 0.00 +0.041 C BRANCH 19 21 ATOM 20 C LIG 1 2.096 4.293 0.721 0.00 0.00 +0.004 C ATOM 21 C LIG 1 1.004 3.568 1.490 0.00 0.00 -0.000 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 1 17 BRANCH 2 22 ATOM 22 C LIG 1 0.256 0.149 -1.966 0.00 0.00 +0.143 C BRANCH 22 23 ATOM 23 N LIG 1 1.358 -0.074 -1.058 0.00 0.00 -0.307 N ATOM 24 H LIG 1 1.304 0.383 -0.155 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 2.575 -0.515 -1.520 0.00 0.00 +0.247 C ATOM 26 O LIG 1 2.750 -0.891 -2.675 0.00 0.00 -0.270 OA BRANCH 25 27 ATOM 27 C LIG 1 3.718 -0.519 -0.563 0.00 0.00 +0.072 A ATOM 28 C LIG 1 3.609 -0.096 0.762 0.00 0.00 +0.136 A ATOM 29 F LIG 1 2.443 0.343 1.259 0.00 0.00 -0.205 F ATOM 30 C LIG 1 4.711 -0.115 1.619 0.00 0.00 +0.051 A ATOM 31 C LIG 1 5.961 -0.557 1.161 0.00 0.00 +0.058 A ATOM 32 C LIG 1 6.075 -0.994 -0.167 0.00 0.00 +0.013 A ATOM 33 C LIG 1 4.965 -0.971 -1.020 0.00 0.00 +0.016 A BRANCH 31 34 ATOM 34 C LIG 1 7.144 -0.595 2.097 0.00 0.00 +0.418 C ATOM 35 F LIG 1 7.169 0.462 2.955 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.342 -0.579 1.451 0.00 0.00 -0.166 F ATOM 37 F LIG 1 7.150 -1.710 2.875 0.00 0.00 -0.166 F ENDBRANCH 31 34 ENDBRANCH 25 27 ENDBRANCH 22 23 ENDBRANCH 2 22 TORSDOF 11