REMARK Name = BDB019494 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.102 3.403 1.598 0.00 0.00 -0.222 N ATOM 2 C LIG 1 -0.586 2.123 1.609 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -1.633 1.279 2.020 0.00 0.00 +0.017 A ATOM 4 C LIG 1 -1.356 -0.107 2.098 0.00 0.00 +0.047 A ATOM 5 C LIG 1 -0.074 -0.607 1.816 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.961 0.240 1.411 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -2.779 2.112 2.285 0.00 0.00 -0.023 A ATOM 8 C LIG 1 -4.113 1.706 2.807 0.00 0.00 +0.046 C ATOM 9 C LIG 1 0.696 1.617 1.297 0.00 0.00 +0.036 A ATOM 10 C LIG 1 -2.418 3.406 1.966 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 2.298 -0.290 1.106 0.00 0.00 +0.000 A ATOM 12 C LIG 1 2.495 -1.365 0.246 0.00 0.00 +0.121 A ATOM 13 N LIG 1 3.702 -1.894 -0.080 0.00 0.00 -0.240 NA ATOM 14 C LIG 1 4.815 -1.351 0.458 0.00 0.00 +0.121 A ATOM 15 C LIG 1 4.708 -0.281 1.346 0.00 0.00 +0.044 A ATOM 16 C LIG 1 3.455 0.252 1.664 0.00 0.00 +0.013 A BRANCH 14 17 ATOM 17 N LIG 1 6.049 -1.905 0.146 0.00 0.00 -0.313 N ATOM 18 C LIG 1 7.216 -1.025 -0.031 0.00 0.00 +0.122 C ATOM 19 C LIG 1 8.003 -1.377 -1.316 0.00 0.00 +0.103 C ATOM 20 N LIG 1 8.464 -2.780 -1.376 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 8.821 -3.145 -2.744 0.00 0.00 +0.105 C ATOM 22 C LIG 1 7.457 -3.704 -0.806 0.00 0.00 +0.103 C ATOM 23 C LIG 1 6.029 -3.128 -0.669 0.00 0.00 +0.122 C ENDBRANCH 14 17 ENDBRANCH 6 11 BRANCH 4 24 ATOM 24 C LIG 1 -2.391 -1.094 2.452 0.00 0.00 +0.245 C ATOM 25 N LIG 1 -3.414 -1.207 1.541 0.00 0.00 -0.307 N ATOM 26 H LIG 1 -3.516 -0.483 0.836 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 -2.273 -1.773 3.462 0.00 0.00 -0.270 OA BRANCH 25 28 ATOM 28 C LIG 1 -4.572 -2.031 1.810 0.00 0.00 +0.149 C BRANCH 28 29 ATOM 29 C LIG 1 -5.200 -2.477 0.529 0.00 0.00 +0.075 A ATOM 30 C LIG 1 -5.747 -1.419 -0.371 0.00 0.00 +0.257 A ATOM 31 O LIG 1 -5.647 -0.225 -0.104 0.00 0.00 -0.267 OA ATOM 32 N LIG 1 -6.353 -1.844 -1.529 0.00 0.00 -0.326 N ATOM 33 H LIG 1 -6.709 -1.109 -2.128 0.00 0.00 +0.169 HD ATOM 34 C LIG 1 -6.451 -3.158 -1.921 0.00 0.00 +0.019 A ATOM 35 C LIG 1 -7.097 -3.433 -3.243 0.00 0.00 +0.063 C ATOM 36 C LIG 1 -5.956 -4.112 -1.118 0.00 0.00 +0.067 A ATOM 37 C LIG 1 -5.356 -3.759 0.150 0.00 0.00 +0.132 A BRANCH 37 38 ATOM 38 O LIG 1 -4.872 -4.817 0.888 0.00 0.00 -0.495 OA ATOM 39 C LIG 1 -5.906 -5.443 1.649 0.00 0.00 +0.277 C ENDBRANCH 37 38 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 4 24 BRANCH 1 40 ATOM 40 S LIG 1 -0.304 4.790 0.998 0.00 0.00 +0.061 S ATOM 41 O LIG 1 -1.107 5.912 1.449 0.00 0.00 -0.152 OA ATOM 42 O LIG 1 1.076 4.646 1.422 0.00 0.00 -0.152 OA BRANCH 40 43 ATOM 43 C LIG 1 -0.319 4.834 -0.812 0.00 0.00 +0.112 C ATOM 44 C LIG 1 -1.699 4.824 -1.430 0.00 0.00 +0.034 C ATOM 45 C LIG 1 -0.814 3.612 -1.548 0.00 0.00 +0.034 C BRANCH 43 46 ATOM 46 C LIG 1 0.767 5.700 -1.376 0.00 0.00 +0.058 C BRANCH 46 48 ATOM 47 C LIG 1 0.355 8.011 -2.285 0.00 0.00 +0.004 C ATOM 48 C LIG 1 0.535 7.182 -1.249 0.00 0.00 -0.032 C ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 40 43 ENDBRANCH 1 40 TORSDOF 10