REMARK Name = BDB041836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.176 0.463 0.122 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -3.597 0.664 -0.441 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.642 0.214 0.616 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.579 0.953 0.934 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -4.488 -1.092 1.139 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -3.190 -1.632 1.067 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -2.716 -2.894 1.431 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -1.367 -2.850 1.633 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -0.984 -1.699 1.081 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.075 -0.913 0.679 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 1.089 1.618 -1.517 0.00 0.00 -0.030 A ATOM 12 C LIG 1 0.032 1.456 -0.607 0.00 0.00 +0.009 A ATOM 13 C LIG 1 -1.054 0.607 -0.892 0.00 0.00 -0.037 A ATOM 14 C LIG 1 -1.054 -0.085 -2.115 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -0.002 0.061 -3.019 0.00 0.00 +0.001 A ATOM 16 C LIG 1 1.066 0.904 -2.720 0.00 0.00 +0.005 A BRANCH 11 17 ATOM 17 C LIG 1 2.255 2.511 -1.191 0.00 0.00 +0.139 C BRANCH 17 19 ATOM 18 C LIG 1 4.564 2.290 -0.422 0.00 0.00 +0.241 C ATOM 19 N LIG 1 3.309 1.760 -0.554 0.00 0.00 -0.307 N ATOM 20 H LIG 1 3.063 0.917 -0.053 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 4.912 3.380 -0.856 0.00 0.00 -0.271 OA BRANCH 18 23 ATOM 22 C LIG 1 5.839 1.942 1.543 0.00 0.00 +0.019 C ATOM 23 C LIG 1 5.496 1.419 0.353 0.00 0.00 +0.024 C BRANCH 23 24 ATOM 24 C LIG 1 5.893 0.107 -0.315 0.00 0.00 +0.088 C ATOM 25 C LIG 1 6.529 0.381 -1.691 0.00 0.00 +0.029 C BRANCH 24 26 ATOM 26 N LIG 1 6.659 -0.923 0.441 0.00 0.00 -0.291 NA ATOM 27 C LIG 1 5.907 -1.410 1.602 0.00 0.00 +0.106 C BRANCH 26 28 ATOM 28 C LIG 1 8.035 -0.514 0.810 0.00 0.00 +0.108 C ATOM 29 C LIG 1 9.038 -0.768 -0.337 0.00 0.00 +0.181 C ATOM 30 O LIG 1 9.947 -1.441 0.581 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 8.825 -1.663 1.483 0.00 0.00 +0.181 C ENDBRANCH 26 28 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 18 23 ENDBRANCH 17 19 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 7 32 ATOM 32 C LIG 1 -3.382 -4.149 1.483 0.00 0.00 +0.067 A ATOM 33 C LIG 1 -2.815 -5.201 2.217 0.00 0.00 +0.028 A ATOM 34 C LIG 1 -3.446 -6.445 2.260 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -4.632 -6.652 1.558 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.181 -5.620 0.798 0.00 0.00 +0.002 A ATOM 37 C LIG 1 -4.553 -4.372 0.751 0.00 0.00 +0.028 A ENDBRANCH 7 32 BRANCH 2 38 ATOM 38 N LIG 1 -3.849 2.056 -0.802 0.00 0.00 -0.298 N ATOM 39 H LIG 1 -4.211 2.691 -0.092 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -4.048 2.457 -2.102 0.00 0.00 +0.264 C ATOM 41 O LIG 1 -3.889 1.729 -3.076 0.00 0.00 -0.268 OA BRANCH 40 42 ATOM 42 C LIG 1 -4.484 3.852 -2.201 0.00 0.00 +0.133 A ATOM 43 N LIG 1 -4.679 4.636 -1.058 0.00 0.00 -0.240 NA ATOM 44 C LIG 1 -5.074 5.843 -1.405 0.00 0.00 +0.076 A ATOM 45 C LIG 1 -5.379 6.938 -0.445 0.00 0.00 +0.073 C ATOM 46 S LIG 1 -5.227 6.117 -3.095 0.00 0.00 -0.080 S ATOM 47 C LIG 1 -4.738 4.504 -3.394 0.00 0.00 +0.080 A ENDBRANCH 40 42 ENDBRANCH 2 38 BRANCH 5 48 ATOM 48 C LIG 1 -5.488 -1.529 2.123 0.00 0.00 +0.112 C ATOM 49 C LIG 1 -6.868 -1.773 1.524 0.00 0.00 +0.025 C ENDBRANCH 5 48 TORSDOF 11