REMARK Name = BDB019505 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.186 3.866 -1.447 0.00 0.00 -0.218 N ATOM 2 C LIG 1 -0.069 2.697 -0.747 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.466 2.635 -0.573 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -2.016 1.509 0.088 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -1.157 0.516 0.597 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.229 0.579 0.423 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -1.988 3.821 -1.165 0.00 0.00 +0.145 A ATOM 8 C LIG 1 0.775 1.677 -0.263 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -0.967 4.556 -1.700 0.00 0.00 +0.158 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.098 -0.494 0.928 0.00 0.00 +0.002 A ATOM 11 C LIG 1 2.007 -1.162 0.085 0.00 0.00 +0.034 A ATOM 12 C LIG 1 2.836 -2.195 0.544 0.00 0.00 +0.049 A ATOM 13 C LIG 1 2.673 -2.507 1.899 0.00 0.00 +0.133 A ATOM 14 N LIG 1 1.812 -1.906 2.764 0.00 0.00 -0.261 NA ATOM 15 C LIG 1 1.056 -0.912 2.256 0.00 0.00 +0.119 A BRANCH 12 16 ATOM 16 N LIG 1 3.732 -2.849 -0.289 0.00 0.00 -0.326 N ATOM 17 C LIG 1 4.183 -2.258 -1.558 0.00 0.00 +0.120 C ATOM 18 C LIG 1 5.610 -2.742 -1.911 0.00 0.00 +0.103 C ATOM 19 N LIG 1 5.737 -4.209 -2.051 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 7.125 -4.622 -1.844 0.00 0.00 +0.105 C ATOM 21 C LIG 1 4.809 -4.921 -1.152 0.00 0.00 +0.103 C ATOM 22 C LIG 1 4.344 -4.133 0.093 0.00 0.00 +0.120 C ENDBRANCH 12 16 ENDBRANCH 6 10 BRANCH 4 23 ATOM 23 C LIG 1 -3.488 1.377 0.247 0.00 0.00 +0.245 C ATOM 24 N LIG 1 -3.982 0.092 0.278 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -3.398 -0.665 -0.066 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -4.199 2.375 0.286 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.406 -0.165 0.332 0.00 0.00 +0.149 C BRANCH 27 28 ATOM 28 C LIG 1 -5.740 -1.629 0.355 0.00 0.00 +0.075 A ATOM 29 C LIG 1 -7.212 -1.892 0.447 0.00 0.00 +0.257 A ATOM 30 O LIG 1 -8.026 -0.983 0.557 0.00 0.00 -0.267 OA ATOM 31 N LIG 1 -7.612 -3.204 0.411 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -8.616 -3.350 0.470 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -6.762 -4.276 0.292 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -7.380 -5.636 0.208 0.00 0.00 +0.063 C ATOM 35 C LIG 1 -5.442 -4.050 0.241 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -4.920 -2.699 0.323 0.00 0.00 +0.132 A BRANCH 36 37 ATOM 37 O LIG 1 -3.546 -2.578 0.234 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -2.877 -3.118 1.380 0.00 0.00 +0.277 C ENDBRANCH 36 37 ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 4 23 BRANCH 1 39 ATOM 39 S LIG 1 1.730 4.554 -1.709 0.00 0.00 +0.061 S ATOM 40 O LIG 1 2.634 3.433 -1.888 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 1.544 5.533 -2.762 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 2.217 5.470 -0.213 0.00 0.00 +0.112 C ATOM 43 C LIG 1 3.708 5.457 0.044 0.00 0.00 +0.034 C ATOM 44 C LIG 1 2.785 4.635 0.910 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 1.399 6.716 -0.024 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 0.538 7.537 2.189 0.00 0.00 +0.004 C ATOM 47 C LIG 1 1.530 7.421 1.300 0.00 0.00 -0.032 C ENDBRANCH 45 47 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 1 39 BRANCH 7 48 ATOM 48 O LIG 1 -3.258 4.249 -1.216 0.00 0.00 -0.505 OA ATOM 49 H LIG 1 -3.837 3.658 -0.682 0.00 0.00 +0.292 HD ENDBRANCH 7 48 TORSDOF 11