REMARK Name = BDB043779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.271 0.248 2.870 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.281 0.298 1.461 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.182 1.313 1.487 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.301 -0.501 1.999 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.264 -1.720 1.818 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.415 -0.211 0.679 0.00 0.00 +0.113 C BRANCH 6 7 ATOM 7 C LIG 1 3.951 0.889 -0.275 0.00 0.00 +0.243 C BRANCH 7 8 ATOM 8 C LIG 1 3.815 0.470 -1.740 0.00 0.00 +0.338 C ATOM 9 O LIG 1 3.108 1.061 -2.547 0.00 0.00 -0.248 OA BRANCH 8 10 ATOM 10 O LIG 1 4.609 -0.599 -2.018 0.00 0.00 -0.460 OA BRANCH 10 11 ATOM 11 C LIG 1 4.621 -1.042 -3.389 0.00 0.00 +0.170 C ATOM 12 C LIG 1 4.979 -2.522 -3.382 0.00 0.00 +0.052 C ATOM 13 C LIG 1 5.651 -0.236 -4.173 0.00 0.00 +0.052 C ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 7 8 BRANCH 7 14 ATOM 14 O LIG 1 3.256 2.130 -0.036 0.00 0.00 -0.379 OA ATOM 15 H LIG 1 2.541 2.173 -0.707 0.00 0.00 +0.211 HD ENDBRANCH 7 14 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 4.506 -0.698 1.663 0.00 0.00 +0.028 C BRANCH 16 18 ATOM 17 C LIG 1 5.176 -2.892 0.565 0.00 0.00 +0.007 C ATOM 18 C LIG 1 5.650 -1.515 1.032 0.00 0.00 -0.015 C ATOM 19 C LIG 1 6.788 -1.683 2.044 0.00 0.00 +0.007 C ENDBRANCH 16 18 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 N LIG 1 -1.086 0.074 2.365 0.00 0.00 -0.303 N ATOM 21 H LIG 1 -1.628 -0.717 2.696 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 -1.580 0.871 1.358 0.00 0.00 +0.217 C ATOM 23 O LIG 1 -0.889 1.720 0.799 0.00 0.00 -0.275 OA BRANCH 22 24 ATOM 24 C LIG 1 -3.056 0.649 1.049 0.00 0.00 +0.088 C BRANCH 24 25 ATOM 25 C LIG 1 -3.629 1.904 0.366 0.00 0.00 +0.109 C BRANCH 25 26 ATOM 26 C LIG 1 -5.143 1.990 0.457 0.00 0.00 +0.216 C ATOM 27 N LIG 1 -5.736 3.127 -0.066 0.00 0.00 -0.297 N ATOM 28 C LIG 1 -5.019 4.240 -0.699 0.00 0.00 +0.136 C ATOM 29 C LIG 1 -5.951 5.057 -1.602 0.00 0.00 +0.179 C ATOM 30 O LIG 1 -7.097 5.587 -0.921 0.00 0.00 -0.377 OA ATOM 31 C LIG 1 -7.541 4.789 0.186 0.00 0.00 +0.179 C ATOM 32 C LIG 1 -7.184 3.305 0.060 0.00 0.00 +0.136 C ATOM 33 O LIG 1 -5.809 1.091 0.973 0.00 0.00 -0.276 OA ENDBRANCH 25 26 ENDBRANCH 24 25 BRANCH 24 34 ATOM 34 C LIG 1 -3.322 -0.693 0.328 0.00 0.00 +0.049 C BRANCH 34 35 ATOM 35 C LIG 1 -3.102 -0.720 -1.175 0.00 0.00 -0.039 A ATOM 36 C LIG 1 -1.868 -1.085 -1.784 0.00 0.00 -0.015 A ATOM 37 C LIG 1 -1.767 -1.045 -3.201 0.00 0.00 -0.018 A ATOM 38 C LIG 1 -0.567 -1.403 -3.835 0.00 0.00 +0.008 A ATOM 39 C LIG 1 0.537 -1.826 -3.099 0.00 0.00 +0.001 A ATOM 40 C LIG 1 0.455 -1.886 -1.716 0.00 0.00 +0.001 A ATOM 41 C LIG 1 -2.869 -0.657 -3.975 0.00 0.00 +0.008 A ATOM 42 C LIG 1 -4.080 -0.327 -3.377 0.00 0.00 +0.001 A ATOM 43 C LIG 1 -0.727 -1.512 -1.071 0.00 0.00 +0.009 A ATOM 44 C LIG 1 -4.197 -0.369 -1.993 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 24 34 ENDBRANCH 22 24 ENDBRANCH 1 20 BRANCH 1 45 ATOM 45 C LIG 1 0.422 -0.184 4.342 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 -0.208 -1.495 4.699 0.00 0.00 +0.038 A ATOM 47 N LIG 1 0.055 -2.679 4.048 0.00 0.00 -0.348 N ATOM 48 H LIG 1 0.662 -2.798 3.241 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -0.699 -3.651 4.636 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -1.404 -3.175 5.636 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 -1.109 -1.838 5.684 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 17