REMARK Name = BDB060450 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.508 3.416 0.542 0.00 0.00 +0.318 C ATOM 2 O LIG 1 -3.329 4.312 0.677 0.00 0.00 -0.250 OA ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -1.068 3.530 0.923 0.00 0.00 +0.240 C BRANCH 3 4 ATOM 4 C LIG 1 -0.140 3.221 -0.207 0.00 0.00 +0.318 C ATOM 5 O LIG 1 -0.444 3.208 -1.392 0.00 0.00 -0.250 OA BRANCH 4 6 ATOM 6 O LIG 1 1.103 2.974 0.285 0.00 0.00 -0.464 OA BRANCH 6 7 ATOM 7 C LIG 1 2.120 2.598 -0.652 0.00 0.00 +0.241 C BRANCH 7 8 ATOM 8 C LIG 1 2.339 1.060 -0.749 0.00 0.00 +0.034 C ATOM 9 C LIG 1 3.539 0.852 -1.696 0.00 0.00 +0.017 C ATOM 10 C LIG 1 1.106 0.389 -1.387 0.00 0.00 +0.017 C BRANCH 8 11 ATOM 11 C LIG 1 2.606 0.473 0.670 0.00 0.00 +0.209 C BRANCH 11 14 ATOM 12 N LIG 1 4.450 -1.153 0.438 0.00 0.00 -0.313 N ATOM 13 H LIG 1 5.058 -0.347 0.580 0.00 0.00 +0.149 HD ATOM 14 C LIG 1 3.107 -0.988 0.677 0.00 0.00 +0.242 C ATOM 15 O LIG 1 2.331 -1.919 0.899 0.00 0.00 -0.273 OA BRANCH 12 16 ATOM 16 C LIG 1 5.108 -2.439 0.582 0.00 0.00 +0.113 C BRANCH 16 17 ATOM 17 C LIG 1 6.298 -2.586 -0.359 0.00 0.00 +0.114 C BRANCH 17 20 ATOM 18 N LIG 1 8.544 -1.802 -0.780 0.00 0.00 -0.315 N ATOM 19 H LIG 1 8.648 -2.674 -1.286 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 7.373 -1.552 -0.099 0.00 0.00 +0.215 C ATOM 21 O LIG 1 7.198 -0.566 0.611 0.00 0.00 -0.276 OA BRANCH 18 22 ATOM 22 C LIG 1 9.705 -0.944 -0.654 0.00 0.00 +0.104 C BRANCH 22 24 ATOM 23 C LIG 1 11.797 -0.458 0.657 0.00 0.00 +0.005 C ATOM 24 C LIG 1 10.554 -1.328 0.554 0.00 0.00 +0.015 C ENDBRANCH 22 24 ENDBRANCH 18 22 ENDBRANCH 17 20 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 11 14 BRANCH 11 25 ATOM 25 O LIG 1 1.411 0.514 1.469 0.00 0.00 -0.382 OA ATOM 26 H LIG 1 1.098 -0.414 1.527 0.00 0.00 +0.210 HD ENDBRANCH 11 25 ENDBRANCH 8 11 ENDBRANCH 7 8 ENDBRANCH 6 7 ENDBRANCH 4 6 ENDBRANCH 3 4 ENDBRANCH 1 3 BRANCH 1 27 ATOM 27 O LIG 1 -2.801 2.162 0.093 0.00 0.00 -0.462 OA BRANCH 27 28 ATOM 28 C LIG 1 -4.163 1.989 -0.314 0.00 0.00 +0.266 C BRANCH 28 29 ATOM 29 C LIG 1 -4.347 0.583 -0.893 0.00 0.00 +0.189 C ATOM 30 C LIG 1 -4.066 -0.524 0.123 0.00 0.00 +0.179 C ATOM 31 C LIG 1 -5.430 -0.733 0.760 0.00 0.00 +0.195 C ATOM 32 C LIG 1 -6.350 -0.558 -0.451 0.00 0.00 +0.253 C ATOM 33 O LIG 1 -5.723 0.427 -1.309 0.00 0.00 -0.345 OA BRANCH 32 34 ATOM 34 N LIG 1 -7.677 -0.098 -0.097 0.00 0.00 -0.286 N ATOM 35 C LIG 1 -8.759 -0.901 0.137 0.00 0.00 +0.167 A ATOM 36 C LIG 1 -9.779 -0.031 0.487 0.00 0.00 +0.147 A ATOM 37 C LIG 1 -11.022 -0.608 0.796 0.00 0.00 +0.147 A ATOM 38 N LIG 1 -11.150 -1.951 0.715 0.00 0.00 -0.219 NA ATOM 39 C LIG 1 -10.064 -2.676 0.365 0.00 0.00 +0.225 A ATOM 40 N LIG 1 -9.345 1.279 0.443 0.00 0.00 -0.231 NA ATOM 41 N LIG 1 -8.828 -2.240 0.053 0.00 0.00 -0.216 NA ATOM 42 C LIG 1 -8.081 1.200 0.083 0.00 0.00 +0.203 A BRANCH 37 43 ATOM 43 N LIG 1 -12.136 0.140 1.158 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -12.073 1.111 0.869 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -12.998 -0.354 0.973 0.00 0.00 +0.144 HD ENDBRANCH 37 43 ENDBRANCH 32 34 BRANCH 31 46 ATOM 46 O LIG 1 -5.511 -2.009 1.383 0.00 0.00 -0.385 OA ATOM 47 H LIG 1 -5.023 -2.624 0.796 0.00 0.00 +0.210 HD ENDBRANCH 31 46 BRANCH 30 48 ATOM 48 O LIG 1 -3.708 -1.749 -0.545 0.00 0.00 -0.386 OA ATOM 49 H LIG 1 -2.822 -1.623 -0.931 0.00 0.00 +0.210 HD ENDBRANCH 30 48 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 20