REMARK Name = BDB020350 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.593 -0.743 -0.312 0.00 0.00 -0.282 N ATOM 2 C LIG 1 3.299 -1.073 -1.715 0.00 0.00 +0.141 C ATOM 3 C LIG 1 1.881 -0.590 -2.113 0.00 0.00 +0.179 C ATOM 4 N LIG 1 0.819 -0.851 -1.072 0.00 0.00 -0.286 N ATOM 5 C LIG 1 -0.455 -0.357 -1.402 0.00 0.00 +0.233 C ATOM 6 O LIG 1 -0.677 0.180 -2.490 0.00 0.00 -0.274 OA ATOM 7 C LIG 1 1.251 -0.815 0.339 0.00 0.00 +0.127 C ATOM 8 C LIG 1 2.648 -1.396 0.591 0.00 0.00 +0.128 C ENDROOT BRANCH 1 13 ATOM 9 C LIG 1 4.970 3.706 -0.738 0.00 0.00 +0.037 C ATOM 10 C LIG 1 5.188 2.393 -0.001 0.00 0.00 +0.152 C ATOM 11 C LIG 1 4.346 2.264 1.262 0.00 0.00 +0.231 C ATOM 12 O LIG 1 3.985 0.883 1.266 0.00 0.00 -0.455 OA ATOM 13 C LIG 1 4.135 0.482 -0.024 0.00 0.00 +0.282 C ATOM 14 N LIG 1 4.736 1.277 -0.848 0.00 0.00 -0.230 NA BRANCH 11 15 ATOM 15 C LIG 1 5.069 2.661 2.531 0.00 0.00 -0.004 A ATOM 16 C LIG 1 5.742 1.720 3.326 0.00 0.00 +0.026 A ATOM 17 C LIG 1 6.409 2.115 4.494 0.00 0.00 +0.052 A ATOM 18 C LIG 1 6.407 3.460 4.874 0.00 0.00 +0.019 A ATOM 19 C LIG 1 5.749 4.404 4.089 0.00 0.00 +0.002 A ATOM 20 C LIG 1 5.084 4.008 2.927 0.00 0.00 +0.007 A BRANCH 17 21 ATOM 21 C LIG 1 7.089 1.142 5.301 0.00 0.00 +0.099 C ATOM 22 N LIG 1 7.634 0.361 5.964 0.00 0.00 -0.191 NA ENDBRANCH 17 21 ENDBRANCH 11 15 ENDBRANCH 1 13 BRANCH 3 23 ATOM 23 C LIG 1 1.578 -1.358 -3.419 0.00 0.00 +0.235 C ATOM 24 N LIG 1 0.947 -2.569 -3.221 0.00 0.00 -0.309 N ATOM 25 H LIG 1 0.458 -2.692 -2.344 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 2.024 -1.012 -4.510 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 0.588 -3.422 -4.327 0.00 0.00 +0.146 C BRANCH 27 28 ATOM 28 C LIG 1 0.207 -4.765 -3.785 0.00 0.00 +0.007 A ATOM 29 S LIG 1 1.382 -5.752 -3.014 0.00 0.00 -0.100 S ATOM 30 C LIG 1 0.247 -6.996 -2.727 0.00 0.00 +0.045 A ATOM 31 C LIG 1 -1.004 -6.675 -3.206 0.00 0.00 +0.008 A ATOM 32 C LIG 1 -1.027 -5.389 -3.822 0.00 0.00 +0.013 A ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 3 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.620 -0.577 -0.400 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -2.877 -0.790 -1.158 0.00 0.00 -0.303 NA ATOM 35 H LIG 1 -2.878 -0.099 -1.917 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 -3.005 -2.129 -1.762 0.00 0.00 +0.054 C ATOM 37 C LIG 1 -4.119 -2.091 -2.830 0.00 0.00 +0.019 C ATOM 38 C LIG 1 -5.508 -1.875 -2.228 0.00 0.00 +0.002 C ATOM 39 C LIG 1 -5.824 -2.918 -1.158 0.00 0.00 +0.000 C ATOM 40 C LIG 1 -4.733 -2.989 -0.092 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -3.356 -3.205 -0.717 0.00 0.00 +0.019 C ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 42 ATOM 42 C LIG 1 -1.792 0.665 0.494 0.00 0.00 +0.028 C BRANCH 42 43 ATOM 43 C LIG 1 -2.949 0.518 1.490 0.00 0.00 +0.003 C BRANCH 43 44 ATOM 44 C LIG 1 -2.959 1.587 2.586 0.00 0.00 +0.017 C BRANCH 44 45 ATOM 45 C LIG 1 -3.074 3.010 2.046 0.00 0.00 +0.105 C BRANCH 45 46 ATOM 46 N LIG 1 -3.300 3.921 3.183 0.00 0.00 -0.195 NA ATOM 47 H LIG 1 -2.587 3.898 3.912 0.00 0.00 +0.148 HD BRANCH 46 48 ATOM 48 S LIG 1 -3.640 5.535 2.830 0.00 0.00 +0.027 S ATOM 49 O LIG 1 -2.862 5.906 1.669 0.00 0.00 -0.158 OA ATOM 50 O LIG 1 -3.501 6.238 4.086 0.00 0.00 -0.158 OA ATOM 51 C LIG 1 -5.369 5.476 2.404 0.00 0.00 +0.214 C ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 33 42 ENDBRANCH 5 33 TORSDOF 15