REMARK Name = BDB043431 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.015 -0.775 -0.213 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.477 -0.495 -0.056 0.00 0.00 +0.233 C ATOM 3 N LIG 1 1.277 -0.791 0.535 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.213 -1.085 1.506 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 2.569 -0.169 -1.240 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.706 -0.579 0.863 0.00 0.00 +0.167 C BRANCH 6 7 ATOM 7 N LIG 1 4.930 -0.537 0.001 0.00 0.00 -0.168 NA ATOM 8 H LIG 1 4.747 0.116 -0.774 0.00 0.00 +0.150 HD BRANCH 7 9 ATOM 9 S LIG 1 5.348 -1.990 -0.730 0.00 0.00 +0.098 S ATOM 10 O LIG 1 4.234 -2.903 -0.638 0.00 0.00 -0.141 OA ATOM 11 O LIG 1 5.972 -1.649 -1.983 0.00 0.00 -0.141 OA BRANCH 9 12 ATOM 12 N LIG 1 6.547 -2.509 0.319 0.00 0.00 -0.162 NA ATOM 13 C LIG 1 6.142 -3.014 1.656 0.00 0.00 +0.138 C ATOM 14 C LIG 1 7.326 -3.739 2.306 0.00 0.00 +0.177 C ATOM 15 O LIG 1 8.459 -2.865 2.423 0.00 0.00 -0.377 OA ATOM 16 C LIG 1 8.880 -2.424 1.120 0.00 0.00 +0.177 C ATOM 17 C LIG 1 7.763 -1.653 0.410 0.00 0.00 +0.138 C ENDBRANCH 9 12 ENDBRANCH 7 9 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 3.733 0.552 1.904 0.00 0.00 +0.065 C BRANCH 18 22 ATOM 19 C LIG 1 3.141 4.526 0.288 0.00 0.00 +0.120 A ATOM 20 C LIG 1 4.391 3.911 0.204 0.00 0.00 +0.046 A ATOM 21 C LIG 1 4.588 2.632 0.739 0.00 0.00 +0.007 A ATOM 22 C LIG 1 3.536 1.948 1.358 0.00 0.00 -0.045 A ATOM 23 C LIG 1 2.288 2.577 1.456 0.00 0.00 +0.007 A ATOM 24 C LIG 1 2.099 3.857 0.932 0.00 0.00 +0.046 A BRANCH 19 26 ATOM 25 C LIG 1 3.810 6.435 -0.956 0.00 0.00 +0.277 C ATOM 26 O LIG 1 2.814 5.761 -0.198 0.00 0.00 -0.495 OA ENDBRANCH 19 26 ENDBRANCH 18 22 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 C LIG 1 -1.096 -0.500 0.816 0.00 0.00 +0.234 C ATOM 28 N LIG 1 -2.320 -0.052 0.413 0.00 0.00 -0.308 N ATOM 29 H LIG 1 -2.957 0.084 1.191 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 -0.898 -0.656 2.025 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 -2.708 0.497 -0.885 0.00 0.00 +0.104 C BRANCH 31 32 ATOM 32 C LIG 1 -4.184 0.193 -1.212 0.00 0.00 +0.028 C BRANCH 32 33 ATOM 33 C LIG 1 -4.519 -1.314 -1.335 0.00 0.00 -0.009 C ATOM 34 C LIG 1 -5.789 -1.512 -2.177 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -6.063 -2.994 -2.452 0.00 0.00 +0.000 C ATOM 36 C LIG 1 -5.601 -3.917 -1.324 0.00 0.00 +0.000 C ATOM 37 C LIG 1 -5.624 -3.210 0.022 0.00 0.00 +0.000 C ATOM 38 C LIG 1 -4.699 -1.990 0.043 0.00 0.00 +0.003 C ENDBRANCH 32 33 ENDBRANCH 31 32 BRANCH 31 39 ATOM 39 C LIG 1 -2.306 1.998 -1.023 0.00 0.00 +0.163 C BRANCH 39 40 ATOM 40 O LIG 1 -2.746 2.541 -2.267 0.00 0.00 -0.387 OA ATOM 41 H LIG 1 -2.571 3.502 -2.215 0.00 0.00 +0.210 HD ENDBRANCH 39 40 BRANCH 39 42 ATOM 42 C LIG 1 -2.635 2.960 0.142 0.00 0.00 +0.145 C BRANCH 42 43 ATOM 43 O LIG 1 -2.015 4.223 -0.146 0.00 0.00 -0.389 OA ATOM 44 H LIG 1 -1.049 4.094 -0.160 0.00 0.00 +0.210 HD ENDBRANCH 42 43 BRANCH 42 45 ATOM 45 C LIG 1 -4.093 3.212 0.570 0.00 0.00 +0.037 C BRANCH 45 46 ATOM 46 C LIG 1 -5.089 4.045 -0.272 0.00 0.00 -0.015 C ATOM 47 C LIG 1 -5.787 3.264 -1.381 0.00 0.00 +0.007 C ATOM 48 C LIG 1 -4.548 5.368 -0.808 0.00 0.00 +0.007 C ENDBRANCH 45 46 ENDBRANCH 42 45 ENDBRANCH 39 42 ENDBRANCH 31 39 ENDBRANCH 28 31 ENDBRANCH 1 27 BRANCH 1 49 ATOM 49 C LIG 1 -0.201 -2.055 -1.032 0.00 0.00 +0.087 C BRANCH 49 50 ATOM 50 C LIG 1 -0.282 -3.304 -0.211 0.00 0.00 +0.053 A ATOM 51 N LIG 1 -1.536 -3.814 0.093 0.00 0.00 -0.230 NA ATOM 52 C LIG 1 -1.420 -4.907 0.804 0.00 0.00 +0.156 A ATOM 53 S LIG 1 0.191 -5.357 1.206 0.00 0.00 -0.061 S ATOM 54 C LIG 1 0.777 -4.047 0.274 0.00 0.00 +0.071 A BRANCH 52 55 ATOM 55 N LIG 1 -2.474 -5.621 1.237 0.00 0.00 -0.338 N ATOM 56 H LIG 1 -3.350 -5.111 1.238 0.00 0.00 +0.144 HD ATOM 57 H LIG 1 -2.325 -6.158 2.082 0.00 0.00 +0.144 HD ENDBRANCH 52 55 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 21