REMARK Name = BDB022457 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.904 0.151 -1.002 0.00 0.00 +0.125 A ATOM 2 N LIG 1 -0.820 -0.977 -0.266 0.00 0.00 -0.240 NA ATOM 3 C LIG 1 0.316 -1.712 -0.381 0.00 0.00 +0.121 A ATOM 4 C LIG 1 1.394 -1.390 -1.201 0.00 0.00 +0.000 A ATOM 5 C LIG 1 1.267 -0.219 -1.950 0.00 0.00 +0.013 A ATOM 6 C LIG 1 0.113 0.563 -1.850 0.00 0.00 +0.044 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.595 -2.229 -1.270 0.00 0.00 -0.016 A ATOM 8 C LIG 1 3.341 -2.515 -0.113 0.00 0.00 +0.013 A ATOM 9 C LIG 1 4.510 -3.294 -0.161 0.00 0.00 -0.035 A ATOM 10 C LIG 1 4.916 -3.819 -1.396 0.00 0.00 +0.004 A ATOM 11 C LIG 1 4.185 -3.553 -2.553 0.00 0.00 +0.001 A ATOM 12 C LIG 1 3.037 -2.760 -2.490 0.00 0.00 +0.008 A BRANCH 9 13 ATOM 13 C LIG 1 5.295 -3.564 1.118 0.00 0.00 +0.102 C ATOM 14 C LIG 1 5.081 -5.024 1.542 0.00 0.00 +0.022 C BRANCH 13 15 ATOM 15 C LIG 1 6.791 -3.270 0.950 0.00 0.00 +0.225 C ATOM 16 N LIG 1 7.288 -2.001 0.944 0.00 0.00 -0.268 N ATOM 17 H LIG 1 8.276 -1.963 0.742 0.00 0.00 +0.156 HD ATOM 18 O LIG 1 7.607 -4.186 0.769 0.00 0.00 -0.275 OA BRANCH 16 19 ATOM 19 C LIG 1 6.666 -0.797 1.176 0.00 0.00 +0.147 A ATOM 20 N LIG 1 5.403 -0.630 1.568 0.00 0.00 -0.158 NA ATOM 21 N LIG 1 5.243 0.700 1.640 0.00 0.00 -0.280 N ATOM 22 H LIG 1 4.333 1.065 1.900 0.00 0.00 +0.189 HD ATOM 23 C LIG 1 6.376 1.396 1.345 0.00 0.00 +0.041 A ATOM 24 C LIG 1 7.326 0.451 1.046 0.00 0.00 +0.068 A BRANCH 23 25 ATOM 25 C LIG 1 6.513 2.940 1.350 0.00 0.00 +0.037 C ATOM 26 C LIG 1 7.389 3.609 0.325 0.00 0.00 +0.010 C ATOM 27 C LIG 1 7.814 3.572 1.765 0.00 0.00 +0.010 C ENDBRANCH 23 25 ENDBRANCH 16 19 ENDBRANCH 13 15 ENDBRANCH 9 13 ENDBRANCH 4 7 BRANCH 1 29 ATOM 28 C LIG 1 -2.508 2.006 -1.397 0.00 0.00 +0.242 C ATOM 29 N LIG 1 -2.103 0.838 -0.816 0.00 0.00 -0.267 N ATOM 30 H LIG 1 -2.721 0.343 -0.191 0.00 0.00 +0.157 HD ATOM 31 O LIG 1 -1.896 2.668 -2.227 0.00 0.00 -0.270 OA BRANCH 28 33 ATOM 32 C LIG 1 -4.478 2.192 0.171 0.00 0.00 -0.007 C ATOM 33 C LIG 1 -3.866 2.466 -0.993 0.00 0.00 +0.064 C BRANCH 32 34 ATOM 34 C LIG 1 -5.841 2.717 0.529 0.00 0.00 +0.112 C BRANCH 34 36 ATOM 35 C LIG 1 -7.194 0.927 -0.532 0.00 0.00 +0.083 C ATOM 36 N LIG 1 -6.880 1.708 0.671 0.00 0.00 -0.294 NA ATOM 37 C LIG 1 -6.713 0.758 1.760 0.00 0.00 +0.085 C ATOM 38 C LIG 1 -7.877 -0.189 1.524 0.00 0.00 +0.017 C ATOM 39 C LIG 1 -8.064 -0.217 0.010 0.00 0.00 +0.022 C BRANCH 35 40 ATOM 40 C LIG 1 -7.838 1.702 -1.705 0.00 0.00 +0.178 C BRANCH 40 42 ATOM 41 C LIG 1 -9.884 2.479 -0.737 0.00 0.00 +0.194 C ATOM 42 O LIG 1 -8.653 2.822 -1.348 0.00 0.00 -0.381 OA ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 34 36 ENDBRANCH 32 34 ENDBRANCH 28 33 ENDBRANCH 1 29 TORSDOF 11