REMARK Name = BDB020382 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.417 -0.771 0.358 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -2.022 0.569 0.323 0.00 0.00 +0.141 C ATOM 3 C LIG 1 -0.929 1.664 0.250 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.300 1.289 0.978 0.00 0.00 -0.286 N ATOM 5 C LIG 1 1.485 1.861 0.558 0.00 0.00 +0.233 C ATOM 6 O LIG 1 1.479 2.773 -0.281 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 0.102 0.292 2.034 0.00 0.00 +0.127 C ATOM 8 C LIG 1 -0.467 -1.017 1.456 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 -2.623 -5.105 -0.945 0.00 0.00 +0.037 C ATOM 10 C LIG 1 -2.148 -3.737 -1.406 0.00 0.00 +0.152 C ATOM 11 C LIG 1 -3.206 -2.747 -1.897 0.00 0.00 +0.231 C ATOM 12 O LIG 1 -2.753 -1.500 -1.363 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 -1.840 -1.815 -0.411 0.00 0.00 +0.282 C ATOM 14 N LIG 1 -1.444 -3.043 -0.309 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 -4.648 -2.979 -1.488 0.00 0.00 -0.005 A ATOM 16 C LIG 1 -5.084 -2.797 -0.165 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -6.417 -3.024 0.186 0.00 0.00 +0.000 A ATOM 18 C LIG 1 -7.334 -3.430 -0.781 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -6.918 -3.619 -2.096 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.584 -3.397 -2.448 0.00 0.00 +0.007 A ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 21 ATOM 21 C LIG 1 -1.542 2.953 0.822 0.00 0.00 +0.235 C ATOM 22 N LIG 1 -2.215 3.719 -0.107 0.00 0.00 -0.309 N ATOM 23 H LIG 1 -2.242 3.435 -1.076 0.00 0.00 +0.149 HD ATOM 24 O LIG 1 -1.520 3.227 2.021 0.00 0.00 -0.274 OA BRANCH 22 25 ATOM 25 C LIG 1 -3.040 4.839 0.282 0.00 0.00 +0.146 C BRANCH 25 26 ATOM 26 C LIG 1 -4.448 4.343 0.394 0.00 0.00 +0.007 A ATOM 27 S LIG 1 -5.501 4.413 -0.957 0.00 0.00 -0.100 S ATOM 28 C LIG 1 -6.773 3.677 -0.084 0.00 0.00 +0.045 A ATOM 29 C LIG 1 -6.411 3.390 1.213 0.00 0.00 +0.008 A ATOM 30 C LIG 1 -5.069 3.779 1.492 0.00 0.00 +0.013 A ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 3 21 BRANCH 5 31 ATOM 31 C LIG 1 2.846 1.301 1.062 0.00 0.00 +0.141 C BRANCH 31 32 ATOM 32 N LIG 1 3.625 2.461 1.543 0.00 0.00 -0.303 NA ATOM 33 H LIG 1 3.604 3.178 0.812 0.00 0.00 +0.123 HD BRANCH 32 34 ATOM 34 C LIG 1 5.003 2.213 1.970 0.00 0.00 +0.054 C ATOM 35 C LIG 1 5.615 3.562 2.391 0.00 0.00 +0.019 C ATOM 36 C LIG 1 7.047 3.403 2.898 0.00 0.00 +0.002 C ATOM 37 C LIG 1 7.126 2.396 4.041 0.00 0.00 +0.000 C ATOM 38 C LIG 1 6.525 1.054 3.642 0.00 0.00 +0.002 C ATOM 39 C LIG 1 5.094 1.204 3.128 0.00 0.00 +0.019 C ENDBRANCH 32 34 ENDBRANCH 31 32 BRANCH 31 40 ATOM 40 C LIG 1 3.513 0.541 -0.108 0.00 0.00 +0.028 C BRANCH 40 41 ATOM 41 C LIG 1 2.691 -0.669 -0.573 0.00 0.00 +0.003 C BRANCH 41 42 ATOM 42 C LIG 1 3.376 -1.410 -1.725 0.00 0.00 +0.017 C BRANCH 42 43 ATOM 43 C LIG 1 2.566 -2.606 -2.230 0.00 0.00 +0.105 C BRANCH 43 44 ATOM 44 N LIG 1 1.332 -2.133 -2.878 0.00 0.00 -0.195 NA ATOM 45 H LIG 1 0.573 -1.861 -2.245 0.00 0.00 +0.148 HD BRANCH 44 46 ATOM 46 S LIG 1 0.737 -2.997 -4.189 0.00 0.00 +0.027 S ATOM 47 O LIG 1 1.062 -4.392 -3.999 0.00 0.00 -0.158 OA ATOM 48 O LIG 1 -0.629 -2.557 -4.372 0.00 0.00 -0.158 OA ATOM 49 C LIG 1 1.713 -2.341 -5.525 0.00 0.00 +0.214 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 31 40 ENDBRANCH 5 31 TORSDOF 14