REMARK Name = BDB029173 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.569 0.295 -0.963 0.00 0.00 +0.017 A ATOM 2 C LIG 1 -3.196 1.564 -0.451 0.00 0.00 +0.091 A ATOM 3 C LIG 1 -2.103 2.000 -1.165 0.00 0.00 +0.149 A ATOM 4 N LIG 1 -1.400 3.139 -0.985 0.00 0.00 -0.219 NA ATOM 5 C LIG 1 -1.862 3.876 -0.019 0.00 0.00 +0.204 A ATOM 6 N LIG 1 -2.958 3.578 0.780 0.00 0.00 -0.302 N ATOM 7 C LIG 1 -3.378 4.496 1.815 0.00 0.00 +0.153 C ATOM 8 N LIG 1 -1.800 1.049 -2.102 0.00 0.00 -0.322 N ATOM 9 C LIG 1 -3.712 2.411 0.603 0.00 0.00 +0.263 A ATOM 10 O LIG 1 -4.716 2.138 1.255 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 -2.694 0.009 -1.998 0.00 0.00 +0.097 A ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 -5.646 -1.982 1.200 0.00 0.00 +0.198 A ATOM 13 C LIG 1 -4.635 -1.114 0.771 0.00 0.00 +0.176 A ATOM 14 F LIG 1 -3.633 -0.768 1.597 0.00 0.00 -0.201 F ATOM 15 C LIG 1 -4.618 -0.611 -0.539 0.00 0.00 +0.024 A ATOM 16 C LIG 1 -5.627 -0.978 -1.435 0.00 0.00 +0.028 A ATOM 17 C LIG 1 -6.654 -1.834 -1.022 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.649 -2.350 0.285 0.00 0.00 +0.174 A BRANCH 17 19 ATOM 19 C LIG 1 -7.715 -2.149 -2.010 0.00 0.00 +0.245 C ATOM 20 O LIG 1 -7.499 -2.149 -3.214 0.00 0.00 -0.270 OA ATOM 21 N LIG 1 -8.964 -2.411 -1.512 0.00 0.00 -0.325 N ATOM 22 H LIG 1 -9.231 -2.025 -0.611 0.00 0.00 +0.145 HD ATOM 23 H LIG 1 -9.698 -2.438 -2.212 0.00 0.00 +0.145 HD ENDBRANCH 17 19 BRANCH 12 25 ATOM 24 C LIG 1 -4.847 -2.106 3.451 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -5.753 -2.545 2.447 0.00 0.00 -0.489 OA ENDBRANCH 12 25 BRANCH 18 26 ATOM 26 O LIG 1 -7.604 -3.246 0.710 0.00 0.00 -0.503 OA ATOM 27 H LIG 1 -8.032 -3.647 -0.070 0.00 0.00 +0.292 HD ENDBRANCH 18 26 ENDBRANCH 1 15 BRANCH 8 28 ATOM 28 C LIG 1 -0.684 1.115 -3.034 0.00 0.00 +0.219 C BRANCH 28 29 ATOM 29 C LIG 1 0.699 0.911 -2.427 0.00 0.00 +0.237 C ATOM 30 N LIG 1 0.748 0.454 -1.124 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.136 0.290 -0.647 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 1.690 1.108 -3.132 0.00 0.00 -0.274 OA BRANCH 30 33 ATOM 33 C LIG 1 1.889 0.213 -0.315 0.00 0.00 +0.060 A ATOM 34 C LIG 1 1.692 -0.264 0.982 0.00 0.00 +0.116 A ATOM 35 CL LIG 1 0.107 -0.558 1.606 0.00 0.00 -0.077 Cl ATOM 36 C LIG 1 2.810 -0.494 1.765 0.00 0.00 +0.235 A ATOM 37 F LIG 1 2.654 -0.953 3.018 0.00 0.00 -0.182 F ATOM 38 N LIG 1 4.081 -0.286 1.358 0.00 0.00 -0.203 NA ATOM 39 C LIG 1 4.281 0.178 0.113 0.00 0.00 +0.126 A ATOM 40 C LIG 1 3.199 0.441 -0.738 0.00 0.00 +0.068 A BRANCH 39 41 ATOM 41 N LIG 1 5.582 0.426 -0.356 0.00 0.00 -0.310 N ATOM 42 C LIG 1 6.683 0.571 0.639 0.00 0.00 +0.086 C ATOM 43 C LIG 1 6.387 1.584 1.745 0.00 0.00 +0.029 C ATOM 44 C LIG 1 7.168 -0.802 1.188 0.00 0.00 +0.106 C ATOM 45 N LIG 1 7.534 -1.797 0.147 0.00 0.00 -0.302 NA ATOM 46 C LIG 1 8.820 -1.486 -0.471 0.00 0.00 +0.105 C ATOM 47 C LIG 1 6.449 -1.879 -0.857 0.00 0.00 +0.103 C ATOM 48 C LIG 1 5.965 -0.522 -1.435 0.00 0.00 +0.122 C ENDBRANCH 39 41 ENDBRANCH 30 33 ENDBRANCH 28 29 ENDBRANCH 8 28 TORSDOF 8