REMARK Name = BDB046164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.713 -0.041 -0.748 0.00 0.00 -0.492 OA ENDROOT BRANCH 1 10 ATOM 2 C LIG 1 -2.982 1.934 -0.692 0.00 0.00 +0.040 A ATOM 3 C LIG 1 -4.253 2.521 -0.779 0.00 0.00 +0.174 A ATOM 4 C LIG 1 -5.433 1.843 -1.020 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -6.432 2.863 -1.026 0.00 0.00 +0.121 A ATOM 6 N LIG 1 -5.881 4.063 -0.776 0.00 0.00 -0.077 NA ATOM 7 C LIG 1 -5.380 0.448 -1.175 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -4.134 -0.193 -1.088 0.00 0.00 +0.047 A ATOM 9 O LIG 1 -4.526 3.845 -0.636 0.00 0.00 -0.354 OA ATOM 10 C LIG 1 -2.956 0.529 -0.849 0.00 0.00 +0.127 A BRANCH 5 11 ATOM 11 C LIG 1 -7.870 2.730 -1.249 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -8.368 1.894 -2.258 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -9.746 1.772 -2.461 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -10.636 2.487 -1.661 0.00 0.00 +0.000 A ATOM 15 C LIG 1 -10.152 3.329 -0.662 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -8.775 3.453 -0.459 0.00 0.00 +0.010 A ENDBRANCH 5 11 BRANCH 2 17 ATOM 17 C LIG 1 -1.741 2.749 -0.433 0.00 0.00 +0.042 C BRANCH 17 19 ATOM 18 C LIG 1 -1.130 1.879 1.889 0.00 0.00 +0.004 C ATOM 19 C LIG 1 -1.523 3.083 1.045 0.00 0.00 +0.001 C ENDBRANCH 17 19 ENDBRANCH 2 17 ENDBRANCH 1 10 BRANCH 1 20 ATOM 20 C LIG 1 -1.615 -1.464 -0.764 0.00 0.00 +0.229 C BRANCH 20 21 ATOM 21 C LIG 1 -0.163 -1.857 -0.495 0.00 0.00 +0.044 C BRANCH 21 22 ATOM 22 C LIG 1 0.792 -1.320 -1.568 0.00 0.00 +0.044 C BRANCH 22 23 ATOM 23 C LIG 1 2.233 -1.777 -1.341 0.00 0.00 +0.229 C BRANCH 23 24 ATOM 24 O LIG 1 2.688 -1.263 -0.091 0.00 0.00 -0.492 OA BRANCH 24 25 ATOM 25 C LIG 1 3.963 -1.579 0.288 0.00 0.00 +0.121 A ATOM 26 C LIG 1 4.881 -2.322 -0.449 0.00 0.00 +0.046 A ATOM 27 C LIG 1 6.165 -2.571 0.058 0.00 0.00 +0.008 A ATOM 28 C LIG 1 6.564 -2.083 1.313 0.00 0.00 -0.031 A ATOM 29 C LIG 1 5.620 -1.336 2.042 0.00 0.00 +0.008 A ATOM 30 C LIG 1 4.341 -1.088 1.535 0.00 0.00 +0.046 A BRANCH 28 31 ATOM 31 C LIG 1 7.981 -2.303 1.892 0.00 0.00 +0.087 C ATOM 32 C LIG 1 8.656 -0.915 1.973 0.00 0.00 +0.027 C ATOM 33 C LIG 1 8.862 -3.222 1.019 0.00 0.00 +0.027 C BRANCH 31 34 ATOM 34 C LIG 1 7.917 -2.969 3.290 0.00 0.00 +0.315 C ATOM 35 O LIG 1 6.942 -3.545 3.752 0.00 0.00 -0.250 OA BRANCH 34 36 ATOM 36 O LIG 1 9.074 -2.922 3.997 0.00 0.00 -0.480 OA ATOM 37 H LIG 1 9.829 -2.499 3.551 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 31 34 ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 13