REMARK Name = BDB031919 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.146 -1.052 -1.954 0.00 0.00 -0.041 A ATOM 2 C LIG 1 -2.557 -1.935 -1.028 0.00 0.00 +0.031 A ATOM 3 C LIG 1 -1.251 -1.681 -0.597 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.488 -0.617 -1.059 0.00 0.00 +0.041 A ATOM 5 C LIG 1 0.763 -0.725 -0.371 0.00 0.00 +0.154 A ATOM 6 N LIG 1 0.752 -1.761 0.472 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 -1.056 0.246 -2.014 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.448 -2.327 0.300 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.665 -3.156 0.840 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 -2.371 0.013 -2.445 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 -5.018 -0.122 2.181 0.00 0.00 +0.120 A ATOM 12 C LIG 1 -4.854 -0.116 0.791 0.00 0.00 +0.052 A ATOM 13 C LIG 1 -5.665 -0.933 0.013 0.00 0.00 -0.007 A ATOM 14 C LIG 1 -5.749 -1.192 -1.466 0.00 0.00 +0.081 C ATOM 15 C LIG 1 -4.570 -1.264 -2.418 0.00 0.00 +0.040 C ATOM 16 C LIG 1 -6.884 -2.181 -1.601 0.00 0.00 +0.228 C ATOM 17 N LIG 1 -7.351 -2.441 -0.325 0.00 0.00 -0.284 N ATOM 18 H LIG 1 -8.116 -3.071 -0.142 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 -7.291 -2.649 -2.651 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 -5.542 -0.101 -2.476 0.00 0.00 +0.031 C ATOM 21 C LIG 1 -6.648 -1.716 0.639 0.00 0.00 +0.038 A ATOM 22 C LIG 1 -6.853 -1.728 2.001 0.00 0.00 +0.027 A ATOM 23 C LIG 1 -6.019 -0.917 2.773 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 -3.106 1.240 2.557 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -4.274 0.606 3.071 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 1.763 0.163 -0.573 0.00 0.00 -0.278 N ATOM 27 H LIG 1 1.644 0.879 -1.280 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 3.116 0.114 -0.166 0.00 0.00 +0.187 A ATOM 29 C LIG 1 3.927 1.250 -0.368 0.00 0.00 +0.256 A ATOM 30 N LIG 1 5.230 1.327 0.009 0.00 0.00 -0.213 NA ATOM 31 C LIG 1 5.740 0.233 0.623 0.00 0.00 +0.069 A ATOM 32 C LIG 1 4.940 -0.888 0.827 0.00 0.00 +0.136 A ATOM 33 N LIG 1 3.645 -0.968 0.445 0.00 0.00 -0.233 NA BRANCH 31 34 ATOM 34 C LIG 1 7.238 0.368 1.049 0.00 0.00 +0.081 C ATOM 35 C LIG 1 8.257 0.802 -0.047 0.00 0.00 +0.177 C ATOM 36 S LIG 1 9.225 1.609 1.190 0.00 0.00 -0.030 S ATOM 37 O LIG 1 9.619 2.940 0.783 0.00 0.00 -0.174 OA ATOM 38 O LIG 1 10.122 0.684 1.849 0.00 0.00 -0.174 OA ATOM 39 C LIG 1 7.621 1.595 1.930 0.00 0.00 +0.177 C ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 3.345 2.329 -1.019 0.00 0.00 -0.477 OA ATOM 41 C LIG 1 4.216 3.451 -1.127 0.00 0.00 +0.279 C ENDBRANCH 29 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6