REMARK Name = BDB033223 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.415 -0.771 -1.952 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -2.134 -0.651 -2.593 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -1.536 -0.422 -1.183 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.536 0.725 -1.062 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.829 0.286 -1.597 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.316 -0.906 -0.890 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 0.376 -2.030 -1.030 0.00 0.00 +0.085 C ATOM 8 C LIG 1 -1.005 -1.673 -0.477 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.983 -0.042 -0.792 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -5.840 -0.444 -1.925 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -4.650 -0.632 -2.623 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -4.644 -0.734 -3.971 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -5.822 -0.606 -4.600 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -7.009 -0.386 -4.022 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -6.989 -0.302 -2.679 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -5.869 -0.347 -0.559 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -7.605 -1.068 0.925 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.522 -1.371 0.090 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -6.071 -2.691 -0.009 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.736 -3.700 0.691 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -7.836 -3.385 1.486 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -8.468 -4.362 2.150 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -8.285 -2.077 1.609 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.372 1.268 1.714 0.00 0.00 -0.290 N ATOM 25 C LIG 1 -8.108 0.310 1.012 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -9.162 0.546 0.428 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -5.034 1.862 2.401 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.242 0.952 2.619 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -6.695 0.968 4.080 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.870 2.656 1.641 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 -7.399 3.418 0.401 0.00 0.00 +0.358 C ATOM 32 F LIG 1 -7.678 4.740 0.555 0.00 0.00 -0.208 F ATOM 33 F LIG 1 -8.059 3.012 -0.710 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 2.665 -1.317 -1.342 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 3.817 -0.327 -1.021 0.00 0.00 +0.132 C ATOM 36 O LIG 1 3.870 -0.120 0.399 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 5.025 0.609 0.812 0.00 0.00 +0.180 C ATOM 38 C LIG 1 6.305 -0.221 0.599 0.00 0.00 +0.102 C ATOM 39 C LIG 1 6.072 -1.341 -0.425 0.00 0.00 +0.025 C ATOM 40 C LIG 1 5.159 -0.868 -1.553 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 7.418 0.626 0.108 0.00 0.00 -0.189 NA ATOM 42 H LIG 1 7.271 1.126 -0.771 0.00 0.00 +0.148 HD BRANCH 41 43 ATOM 43 S LIG 1 8.270 1.574 1.203 0.00 0.00 +0.033 S ATOM 44 O LIG 1 7.349 1.939 2.256 0.00 0.00 -0.158 OA ATOM 45 O LIG 1 8.917 2.577 0.391 0.00 0.00 -0.158 OA BRANCH 43 46 ATOM 46 C LIG 1 9.485 0.405 1.860 0.00 0.00 +0.152 C ATOM 47 C LIG 1 10.357 1.069 2.935 0.00 0.00 +0.056 C ATOM 48 C LIG 1 11.801 1.238 2.485 0.00 0.00 +0.161 C ATOM 49 O LIG 1 11.835 1.680 1.138 0.00 0.00 -0.380 OA ATOM 50 C LIG 1 11.387 0.702 0.204 0.00 0.00 +0.161 C ATOM 51 C LIG 1 10.327 -0.243 0.765 0.00 0.00 +0.056 C ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 12