REMARK Name = BDB029232 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.914 0.248 -2.185 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -2.322 1.406 -1.583 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -3.364 1.104 -0.732 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -3.967 2.191 0.015 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -3.360 3.429 -0.232 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -2.308 3.570 -1.127 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -3.879 4.585 0.466 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -4.927 2.048 0.769 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -3.584 -0.304 -0.797 0.00 0.00 +0.018 A ATOM 10 N LIG 1 -1.755 2.614 -1.813 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -2.674 -0.796 -1.721 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -4.540 -1.150 -0.101 0.00 0.00 +0.031 A ATOM 13 C LIG 1 -4.199 -2.378 0.453 0.00 0.00 +0.178 A ATOM 14 O LIG 1 -2.965 -2.964 0.434 0.00 0.00 -0.452 OA ATOM 15 C LIG 1 -3.219 -4.190 1.144 0.00 0.00 +0.467 C ATOM 16 O LIG 1 -4.581 -4.322 1.579 0.00 0.00 -0.449 OA ATOM 17 C LIG 1 -5.122 -3.158 1.120 0.00 0.00 +0.209 A ATOM 18 C LIG 1 -6.432 -2.752 1.287 0.00 0.00 +0.175 A ATOM 19 C LIG 1 -6.807 -1.505 0.768 0.00 0.00 +0.082 A ATOM 20 C LIG 1 -5.871 -0.732 0.048 0.00 0.00 +0.029 A BRANCH 19 21 ATOM 21 C LIG 1 -8.186 -1.004 0.991 0.00 0.00 +0.245 C ATOM 22 O LIG 1 -9.092 -1.778 1.277 0.00 0.00 -0.270 OA ATOM 23 N LIG 1 -8.393 0.346 0.929 0.00 0.00 -0.325 N ATOM 24 H LIG 1 -7.626 1.004 1.014 0.00 0.00 +0.145 HD ATOM 25 H LIG 1 -9.302 0.671 1.235 0.00 0.00 +0.145 HD ENDBRANCH 19 21 BRANCH 18 26 ATOM 26 O LIG 1 -7.294 -3.575 1.958 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -8.199 -3.198 1.881 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 9 12 BRANCH 1 28 ATOM 28 C LIG 1 -0.862 0.147 -3.180 0.00 0.00 +0.219 C BRANCH 28 31 ATOM 29 N LIG 1 0.957 1.197 -1.950 0.00 0.00 -0.283 N ATOM 30 H LIG 1 0.273 1.954 -1.870 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 0.510 0.028 -2.547 0.00 0.00 +0.237 C ATOM 32 O LIG 1 1.134 -1.029 -2.611 0.00 0.00 -0.274 OA BRANCH 29 39 ATOM 33 C LIG 1 4.463 0.766 -0.695 0.00 0.00 +0.126 A ATOM 34 N LIG 1 4.668 1.930 -0.051 0.00 0.00 -0.203 NA ATOM 35 C LIG 1 3.659 2.827 -0.044 0.00 0.00 +0.235 A ATOM 36 F LIG 1 3.894 3.979 0.606 0.00 0.00 -0.182 F ATOM 37 C LIG 1 2.427 2.630 -0.651 0.00 0.00 +0.116 A ATOM 38 CL LIG 1 1.222 3.863 -0.568 0.00 0.00 -0.077 Cl ATOM 39 C LIG 1 2.209 1.423 -1.319 0.00 0.00 +0.060 A ATOM 40 C LIG 1 3.254 0.495 -1.343 0.00 0.00 +0.068 A BRANCH 33 43 ATOM 41 C LIG 1 4.486 -2.403 -0.149 0.00 0.00 +0.029 C ATOM 42 C LIG 1 5.322 -1.220 0.349 0.00 0.00 +0.086 C ATOM 43 N LIG 1 5.487 -0.208 -0.742 0.00 0.00 -0.310 N ATOM 44 C LIG 1 6.839 0.409 -0.777 0.00 0.00 +0.122 C ATOM 45 C LIG 1 7.454 0.553 0.631 0.00 0.00 +0.103 C ATOM 46 N LIG 1 7.653 -0.742 1.322 0.00 0.00 -0.302 NA ATOM 47 C LIG 1 7.563 -0.567 2.769 0.00 0.00 +0.105 C ATOM 48 C LIG 1 6.704 -1.762 0.829 0.00 0.00 +0.106 C ENDBRANCH 33 43 ENDBRANCH 29 39 ENDBRANCH 28 31 ENDBRANCH 1 28 TORSDOF 7