REMARK Name = BDB019486 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.701 3.807 0.976 0.00 0.00 -0.218 N ATOM 2 C LIG 1 -0.481 2.442 1.026 0.00 0.00 +0.077 A ATOM 3 C LIG 1 -1.717 1.843 1.346 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -1.767 0.427 1.456 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.581 -0.316 1.251 0.00 0.00 +0.022 A ATOM 6 C LIG 1 0.644 0.281 0.936 0.00 0.00 -0.014 A ATOM 7 C LIG 1 -2.639 2.925 1.480 0.00 0.00 +0.145 A ATOM 8 C LIG 1 0.685 1.679 0.818 0.00 0.00 +0.037 A ATOM 9 C LIG 1 -2.010 4.113 1.231 0.00 0.00 +0.158 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.860 -0.527 0.732 0.00 0.00 +0.000 A ATOM 11 C LIG 1 2.212 -1.576 1.579 0.00 0.00 +0.121 A ATOM 12 N LIG 1 3.320 -2.350 1.448 0.00 0.00 -0.240 NA ATOM 13 C LIG 1 4.166 -2.092 0.430 0.00 0.00 +0.121 A ATOM 14 C LIG 1 3.888 -1.071 -0.478 0.00 0.00 +0.044 A ATOM 15 C LIG 1 2.740 -0.291 -0.327 0.00 0.00 +0.013 A BRANCH 13 16 ATOM 16 N LIG 1 5.327 -2.870 0.254 0.00 0.00 -0.313 N ATOM 17 C LIG 1 5.308 -4.121 1.042 0.00 0.00 +0.122 C ATOM 18 C LIG 1 6.577 -4.959 0.747 0.00 0.00 +0.103 C ATOM 19 N LIG 1 7.866 -4.248 0.933 0.00 0.00 -0.302 NA ATOM 20 C LIG 1 8.163 -4.044 2.350 0.00 0.00 +0.105 C ATOM 21 C LIG 1 7.810 -2.962 0.199 0.00 0.00 +0.103 C ATOM 22 C LIG 1 6.561 -2.086 0.473 0.00 0.00 +0.122 C ENDBRANCH 13 16 ENDBRANCH 6 10 BRANCH 4 23 ATOM 23 C LIG 1 -2.991 -0.371 1.763 0.00 0.00 +0.245 C ATOM 24 N LIG 1 -4.208 0.189 1.487 0.00 0.00 -0.307 N ATOM 25 H LIG 1 -4.266 1.152 1.166 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -2.869 -1.512 2.200 0.00 0.00 -0.270 OA BRANCH 24 27 ATOM 27 C LIG 1 -5.464 -0.513 1.619 0.00 0.00 +0.149 C BRANCH 27 28 ATOM 28 C LIG 1 -5.929 -0.975 0.272 0.00 0.00 +0.075 A ATOM 29 C LIG 1 -6.241 0.076 -0.747 0.00 0.00 +0.257 A ATOM 30 O LIG 1 -6.155 1.279 -0.500 0.00 0.00 -0.267 OA ATOM 31 N LIG 1 -6.629 -0.367 -1.992 0.00 0.00 -0.326 N ATOM 32 H LIG 1 -6.807 0.359 -2.675 0.00 0.00 +0.169 HD ATOM 33 C LIG 1 -6.748 -1.691 -2.347 0.00 0.00 +0.019 A ATOM 34 C LIG 1 -7.129 -1.992 -3.760 0.00 0.00 +0.063 C ATOM 35 C LIG 1 -6.508 -2.635 -1.423 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -6.123 -2.261 -0.078 0.00 0.00 +0.132 A BRANCH 36 37 ATOM 37 O LIG 1 -5.857 -3.309 0.779 0.00 0.00 -0.495 OA ATOM 38 C LIG 1 -7.053 -3.893 1.294 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 0.418 4.959 0.396 0.00 0.00 +0.061 S ATOM 40 O LIG 1 -0.182 6.250 0.674 0.00 0.00 -0.152 OA ATOM 41 O LIG 1 1.683 4.585 0.997 0.00 0.00 -0.152 OA BRANCH 39 42 ATOM 42 C LIG 1 0.592 4.821 -1.414 0.00 0.00 +0.112 C ATOM 43 C LIG 1 -0.541 5.476 -2.181 0.00 0.00 +0.034 C ATOM 44 C LIG 1 -0.426 3.975 -2.147 0.00 0.00 +0.034 C BRANCH 42 45 ATOM 45 C LIG 1 2.030 4.923 -1.830 0.00 0.00 +0.058 C BRANCH 45 47 ATOM 46 C LIG 1 2.933 4.000 -3.995 0.00 0.00 +0.004 C ATOM 47 C LIG 1 2.316 4.971 -3.311 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 -3.945 2.846 1.770 0.00 0.00 -0.505 OA ATOM 49 H LIG 1 -4.353 3.732 1.817 0.00 0.00 +0.292 HD ENDBRANCH 7 48 TORSDOF 11