REMARK Name = BDB020779 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.029 2.964 -1.573 0.00 0.00 +0.000 A ATOM 2 C LIG 1 2.547 1.675 -1.804 0.00 0.00 +0.000 A ATOM 3 C LIG 1 2.669 0.813 -0.729 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.162 -0.568 -0.711 0.00 0.00 +0.000 C ATOM 5 N LIG 1 3.033 -1.033 0.585 0.00 0.00 +0.000 N ATOM 6 C LIG 1 2.479 -0.023 1.485 0.00 0.00 +0.000 C ATOM 7 O LIG 1 3.614 -1.148 -1.680 0.00 0.00 +0.000 OA ATOM 8 C LIG 1 2.298 1.164 0.565 0.00 0.00 +0.000 A ATOM 9 C LIG 1 1.808 2.432 0.826 0.00 0.00 +0.000 A ATOM 10 C LIG 1 1.683 3.325 -0.246 0.00 0.00 +0.000 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 3.447 0.317 2.632 0.00 0.00 +0.000 A ATOM 12 C LIG 1 3.011 0.357 3.970 0.00 0.00 +0.000 A ATOM 13 C LIG 1 3.892 0.678 5.007 0.00 0.00 +0.000 A ATOM 14 C LIG 1 5.222 0.970 4.722 0.00 0.00 +0.000 A ATOM 15 CL LIG 1 6.304 1.367 5.998 0.00 0.00 +0.000 Cl ATOM 16 C LIG 1 5.681 0.944 3.408 0.00 0.00 +0.000 A ATOM 17 C LIG 1 4.801 0.621 2.372 0.00 0.00 +0.000 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 0.842 3.365 -3.761 0.00 0.00 +0.000 C ATOM 19 C LIG 1 1.828 3.937 -2.735 0.00 0.00 +0.000 C ATOM 20 C LIG 1 3.167 4.284 -3.397 0.00 0.00 +0.000 C BRANCH 19 21 ATOM 21 O LIG 1 1.263 5.163 -2.251 0.00 0.00 +0.000 OA ATOM 22 H LIG 1 1.165 5.762 -3.010 0.00 0.00 +0.000 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 1.232 -0.473 2.030 0.00 0.00 +0.000 OA BRANCH 23 24 ATOM 24 C LIG 1 0.182 -0.714 1.089 0.00 0.00 +0.000 C BRANCH 24 25 ATOM 25 C LIG 1 -1.128 -1.054 1.776 0.00 0.00 +0.000 C ATOM 26 C LIG 1 -1.577 -0.323 3.022 0.00 0.00 +0.000 C ATOM 27 C LIG 1 -1.096 -1.739 3.129 0.00 0.00 +0.000 C BRANCH 25 28 ATOM 28 O LIG 1 -2.166 -1.582 0.908 0.00 0.00 +0.000 OA BRANCH 28 29 ATOM 29 SI LIG 1 -2.938 -0.670 -0.265 0.00 0.00 +0.000 Si BRANCH 29 30 ATOM 30 C LIG 1 -1.901 -0.730 -1.865 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -0.921 -1.724 -2.045 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -0.141 -1.763 -3.203 0.00 0.00 +0.000 A ATOM 33 C LIG 1 -0.348 -0.831 -4.216 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -1.338 0.137 -4.076 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -2.111 0.187 -2.912 0.00 0.00 +0.000 A ENDBRANCH 29 30 BRANCH 29 36 ATOM 36 C LIG 1 -3.040 1.145 0.281 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -4.066 1.589 1.137 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.142 2.923 1.552 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -3.191 3.844 1.125 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.161 3.431 0.288 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.082 2.097 -0.124 0.00 0.00 +0.000 A ENDBRANCH 29 36 BRANCH 29 42 ATOM 42 C LIG 1 -4.757 -1.497 -0.693 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -4.542 -2.761 -1.560 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -5.639 -0.498 -1.468 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -5.462 -1.923 0.613 0.00 0.00 +0.000 C ENDBRANCH 29 42 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 46 ATOM 46 C LIG 1 3.489 -2.342 1.018 0.00 0.00 +0.000 C BRANCH 46 47 ATOM 47 C LIG 1 2.439 -3.415 0.864 0.00 0.00 +0.000 A ATOM 48 C LIG 1 2.157 -3.960 -0.399 0.00 0.00 +0.000 A ATOM 49 C LIG 1 1.156 -4.921 -0.550 0.00 0.00 +0.000 A ATOM 50 C LIG 1 0.429 -5.342 0.561 0.00 0.00 +0.000 A ATOM 51 CL LIG 1 -0.820 -6.510 0.372 0.00 0.00 +0.000 Cl ATOM 52 C LIG 1 0.703 -4.819 1.822 0.00 0.00 +0.000 A ATOM 53 C LIG 1 1.708 -3.860 1.974 0.00 0.00 +0.000 A ENDBRANCH 46 47 ENDBRANCH 5 46 TORSDOF 13