REMARK Name = BDB045421 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.792 -3.531 0.637 0.00 0.00 +0.041 C ATOM 2 C LIG 1 -2.555 -2.387 -0.397 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.585 -1.227 -0.273 0.00 0.00 +0.140 C ATOM 4 C LIG 1 -4.953 -1.788 0.161 0.00 0.00 +0.113 C ATOM 5 N LIG 1 -4.955 -2.514 1.431 0.00 0.00 -0.313 NA ATOM 6 H LIG 1 -5.680 -3.232 1.416 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -3.660 -3.061 1.808 0.00 0.00 +0.087 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 -1.102 -1.920 -0.307 0.00 0.00 -0.041 A ATOM 9 C LIG 1 -0.630 -1.144 0.762 0.00 0.00 +0.007 A ATOM 10 C LIG 1 0.711 -0.746 0.825 0.00 0.00 +0.046 A ATOM 11 C LIG 1 1.606 -1.129 -0.170 0.00 0.00 +0.121 A ATOM 12 C LIG 1 1.144 -1.906 -1.233 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.193 -2.304 -1.302 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 2.934 -0.817 -0.235 0.00 0.00 -0.492 OA BRANCH 14 15 ATOM 15 C LIG 1 3.546 -0.144 0.865 0.00 0.00 +0.231 C BRANCH 15 16 ATOM 16 C LIG 1 3.458 1.374 0.703 0.00 0.00 +0.069 C BRANCH 16 17 ATOM 17 C LIG 1 4.236 1.872 -0.515 0.00 0.00 +0.163 C BRANCH 17 18 ATOM 18 O LIG 1 5.627 1.580 -0.397 0.00 0.00 -0.375 OA BRANCH 18 19 ATOM 19 C LIG 1 6.358 2.592 0.296 0.00 0.00 +0.195 C BRANCH 19 20 ATOM 20 C LIG 1 7.783 2.149 0.531 0.00 0.00 -0.022 A ATOM 21 C LIG 1 8.441 1.294 -0.363 0.00 0.00 +0.006 A ATOM 22 C LIG 1 9.769 0.920 -0.146 0.00 0.00 +0.000 A ATOM 23 C LIG 1 10.458 1.407 0.962 0.00 0.00 +0.000 A ATOM 24 C LIG 1 9.822 2.270 1.852 0.00 0.00 +0.000 A ATOM 25 C LIG 1 8.494 2.643 1.635 0.00 0.00 +0.006 A ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 26 ATOM 26 C LIG 1 -3.381 -4.785 -0.031 0.00 0.00 +0.201 C BRANCH 26 27 ATOM 27 O LIG 1 -2.445 -5.288 -0.974 0.00 0.00 -0.215 OA BRANCH 27 29 ATOM 28 O LIG 1 -2.131 -6.670 -3.006 0.00 0.00 -0.118 OA ATOM 29 S LIG 1 -2.765 -6.700 -1.708 0.00 0.00 +0.208 S ATOM 30 O LIG 1 -4.161 -7.028 -1.539 0.00 0.00 -0.118 OA BRANCH 29 31 ATOM 31 O LIG 1 -1.898 -7.731 -0.827 0.00 0.00 -0.231 OA ATOM 32 H LIG 1 -0.964 -7.640 -1.105 0.00 0.00 +0.247 HD ENDBRANCH 29 31 ENDBRANCH 27 29 ENDBRANCH 26 27 ENDBRANCH 1 26 BRANCH 3 33 ATOM 33 O LIG 1 -3.802 -0.597 -1.551 0.00 0.00 -0.370 OA BRANCH 33 34 ATOM 34 C LIG 1 -2.910 0.475 -1.855 0.00 0.00 +0.195 C BRANCH 34 35 ATOM 35 C LIG 1 -3.219 1.717 -1.055 0.00 0.00 -0.021 A ATOM 36 C LIG 1 -4.522 2.236 -1.022 0.00 0.00 +0.014 A ATOM 37 C LIG 1 -4.824 3.398 -0.293 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -3.794 4.057 0.416 0.00 0.00 -0.018 A ATOM 39 C LIG 1 -4.097 5.219 1.144 0.00 0.00 +0.008 A ATOM 40 C LIG 1 -5.397 5.725 1.172 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -6.411 5.077 0.472 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -2.492 3.536 0.376 0.00 0.00 +0.009 A ATOM 43 C LIG 1 -6.127 3.920 -0.256 0.00 0.00 +0.008 A ATOM 44 C LIG 1 -2.206 2.380 -0.354 0.00 0.00 +0.006 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 3 33 TORSDOF 15