REMARK Name = BDB015503 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.799 0.768 -0.389 0.00 0.00 +0.081 A ATOM 2 N LIG 1 -1.452 1.897 -0.724 0.00 0.00 -0.194 NA ATOM 3 C LIG 1 -2.714 1.757 -1.162 0.00 0.00 +0.326 A ATOM 4 N LIG 1 -3.353 0.594 -1.331 0.00 0.00 -0.178 NA ATOM 5 C LIG 1 -2.652 -0.495 -1.009 0.00 0.00 +0.145 A ATOM 6 C LIG 1 -1.385 -0.475 -0.480 0.00 0.00 +0.073 A ENDROOT BRANCH 1 13 ATOM 7 C LIG 1 2.560 3.330 2.420 0.00 0.00 +0.049 C ATOM 8 C LIG 1 2.168 2.221 1.497 0.00 0.00 +0.015 A ATOM 9 C LIG 1 3.251 1.276 1.075 0.00 0.00 +0.254 A ATOM 10 O LIG 1 4.394 1.424 1.500 0.00 0.00 -0.267 OA ATOM 11 N LIG 1 2.867 0.260 0.196 0.00 0.00 -0.314 N ATOM 12 C LIG 1 1.563 0.128 -0.261 0.00 0.00 +0.099 A ATOM 13 C LIG 1 0.576 0.955 0.133 0.00 0.00 +0.017 A ATOM 14 C LIG 1 0.921 2.042 1.033 0.00 0.00 +0.020 A BRANCH 11 15 ATOM 15 C LIG 1 3.883 -0.683 -0.275 0.00 0.00 +0.128 C BRANCH 15 16 ATOM 16 C LIG 1 3.721 -1.992 0.500 0.00 0.00 +0.009 C ATOM 17 C LIG 1 4.170 -2.035 1.987 0.00 0.00 +0.005 C ATOM 18 C LIG 1 5.542 -2.540 1.503 0.00 0.00 +0.001 C ATOM 19 C LIG 1 4.838 -3.035 0.225 0.00 0.00 +0.005 C ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 5 20 ATOM 20 N LIG 1 -3.443 -1.661 -1.122 0.00 0.00 -0.203 N ATOM 21 H LIG 1 -4.349 -1.428 -1.534 0.00 0.00 +0.175 HD BRANCH 20 22 ATOM 22 S LIG 1 -2.801 -3.025 -1.861 0.00 0.00 +0.047 S ATOM 23 O LIG 1 -1.438 -2.765 -2.272 0.00 0.00 -0.155 OA ATOM 24 O LIG 1 -3.800 -3.469 -2.809 0.00 0.00 -0.155 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.766 -4.194 -0.486 0.00 0.00 +0.145 C ATOM 26 C LIG 1 -4.151 -4.405 0.116 0.00 0.00 +0.033 C ATOM 27 C LIG 1 -2.173 -5.522 -0.950 0.00 0.00 +0.033 C ENDBRANCH 22 25 ENDBRANCH 20 22 ENDBRANCH 5 20 BRANCH 3 28 ATOM 28 O LIG 1 -3.435 2.883 -1.541 0.00 0.00 -0.421 OA BRANCH 28 29 ATOM 29 C LIG 1 -3.005 4.079 -1.023 0.00 0.00 +0.167 A ATOM 30 C LIG 1 -3.024 4.339 0.351 0.00 0.00 +0.168 A ATOM 31 F LIG 1 -3.446 3.402 1.212 0.00 0.00 -0.202 F ATOM 32 C LIG 1 -2.615 5.571 0.846 0.00 0.00 +0.080 A ATOM 33 C LIG 1 -2.200 6.548 -0.050 0.00 0.00 +0.126 A ATOM 34 F LIG 1 -1.804 7.740 0.414 0.00 0.00 -0.205 F ATOM 35 C LIG 1 -2.196 6.315 -1.425 0.00 0.00 +0.042 A ATOM 36 C LIG 1 -2.609 5.076 -1.917 0.00 0.00 +0.052 A ENDBRANCH 28 29 ENDBRANCH 3 28 TORSDOF 8