REMARK Name = BDB061656 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.283 -0.991 0.270 0.00 0.00 +0.169 C ATOM 2 N LIG 1 -1.137 -0.339 0.923 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.788 -0.862 1.726 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -0.147 0.358 0.290 0.00 0.00 +0.237 C ATOM 5 O LIG 1 0.986 0.351 0.778 0.00 0.00 -0.274 OA ATOM 6 C LIG 1 -0.492 1.198 -0.958 0.00 0.00 +0.197 C ATOM 7 C LIG 1 -0.750 2.635 -0.506 0.00 0.00 +0.264 C ATOM 8 O LIG 1 -2.086 2.705 0.024 0.00 0.00 -0.459 OA ATOM 9 C LIG 1 -2.373 3.840 0.698 0.00 0.00 +0.340 C ATOM 10 O LIG 1 -1.648 4.806 0.850 0.00 0.00 -0.245 OA ATOM 11 C LIG 1 -3.776 3.773 1.155 0.00 0.00 +0.063 A ATOM 12 C LIG 1 -4.273 2.754 1.994 0.00 0.00 -0.024 A ATOM 13 C LIG 1 -5.628 2.828 2.376 0.00 0.00 +0.005 A ATOM 14 C LIG 1 -6.457 3.858 1.925 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -5.947 4.855 1.101 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -3.401 1.662 2.577 0.00 0.00 +0.105 C ATOM 17 S LIG 1 -4.043 -0.027 2.297 0.00 0.00 -0.154 S ATOM 18 C LIG 1 -4.607 4.819 0.723 0.00 0.00 +0.015 A ATOM 19 C LIG 1 -3.617 -0.272 0.531 0.00 0.00 +0.101 C ENDROOT BRANCH 1 22 ATOM 20 C LIG 1 -3.126 -4.749 0.519 0.00 0.00 +0.131 C ATOM 21 N LIG 1 -3.115 -3.375 0.041 0.00 0.00 -0.306 N ATOM 22 C LIG 1 -2.325 -2.466 0.743 0.00 0.00 +0.236 C ATOM 23 O LIG 1 -1.675 -2.804 1.740 0.00 0.00 -0.274 OA ATOM 24 C LIG 1 -3.500 -3.196 -1.352 0.00 0.00 +0.131 C ENDBRANCH 1 22 BRANCH 6 25 ATOM 25 N LIG 1 0.635 1.097 -1.875 0.00 0.00 -0.300 N ATOM 26 H LIG 1 1.504 1.548 -1.580 0.00 0.00 +0.150 HD ATOM 27 C LIG 1 0.783 -0.050 -2.633 0.00 0.00 +0.234 C ATOM 28 O LIG 1 -0.151 -0.832 -2.810 0.00 0.00 -0.274 OA BRANCH 27 29 ATOM 29 C LIG 1 2.197 -0.249 -3.228 0.00 0.00 +0.162 C ATOM 30 N LIG 1 3.188 -0.496 -2.167 0.00 0.00 -0.286 N ATOM 31 C LIG 1 3.676 0.540 -1.378 0.00 0.00 +0.254 C ATOM 32 O LIG 1 3.280 1.692 -1.567 0.00 0.00 -0.269 OA ATOM 33 C LIG 1 3.854 -1.775 -2.364 0.00 0.00 +0.109 C ATOM 34 C LIG 1 3.659 -2.060 -3.843 0.00 0.00 +0.021 C ATOM 35 C LIG 1 2.271 -1.500 -4.115 0.00 0.00 +0.033 C BRANCH 31 36 ATOM 36 C LIG 1 4.607 0.192 -0.325 0.00 0.00 +0.077 A ATOM 37 S LIG 1 6.071 1.061 -0.179 0.00 0.00 -0.064 S ATOM 38 C LIG 1 6.561 0.132 1.163 0.00 0.00 +0.109 A ATOM 39 C LIG 1 5.613 -0.818 1.532 0.00 0.00 +0.008 A ATOM 40 C LIG 1 5.917 -1.623 2.649 0.00 0.00 +0.012 A ATOM 41 C LIG 1 7.133 -1.423 3.298 0.00 0.00 +0.020 A ATOM 42 C LIG 1 7.989 -0.446 2.819 0.00 0.00 +0.112 A ATOM 43 N LIG 1 7.752 0.353 1.759 0.00 0.00 -0.248 NA ATOM 44 C LIG 1 4.479 -0.769 0.660 0.00 0.00 +0.030 A ENDBRANCH 31 36 ENDBRANCH 27 29 ENDBRANCH 6 25 TORSDOF 4