REMARK Name = BDB056673 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.679 -0.405 -0.572 0.00 0.00 +0.136 C ATOM 2 N LIG 1 -1.282 -0.289 -0.691 0.00 0.00 -0.230 N ATOM 3 C LIG 1 -0.553 0.884 -0.552 0.00 0.00 +0.311 C ATOM 4 N LIG 1 0.790 0.849 -0.937 0.00 0.00 -0.283 N ATOM 5 C LIG 1 1.342 2.138 -1.358 0.00 0.00 +0.124 C ATOM 6 C LIG 1 2.756 2.028 -1.975 0.00 0.00 +0.103 C ATOM 7 N LIG 1 3.624 0.992 -1.373 0.00 0.00 -0.299 NA ATOM 8 C LIG 1 3.143 0.655 -0.026 0.00 0.00 +0.103 C ATOM 9 C LIG 1 1.722 0.057 -0.125 0.00 0.00 +0.124 C ATOM 10 O LIG 1 -1.048 1.950 -0.184 0.00 0.00 -0.252 OA ATOM 11 C LIG 1 -0.832 -1.554 -1.255 0.00 0.00 +0.143 C ATOM 12 C LIG 1 -2.142 -2.094 -1.879 0.00 0.00 +0.162 C ATOM 13 N LIG 1 -3.231 -1.475 -1.072 0.00 0.00 -0.258 NA ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 -0.225 -2.506 -0.215 0.00 0.00 -0.024 A ATOM 15 C LIG 1 0.781 -3.407 -0.617 0.00 0.00 +0.007 A ATOM 16 C LIG 1 1.341 -4.311 0.289 0.00 0.00 +0.020 A ATOM 17 C LIG 1 0.898 -4.330 1.608 0.00 0.00 +0.041 A ATOM 18 CL LIG 1 1.587 -5.442 2.725 0.00 0.00 -0.084 Cl ATOM 19 C LIG 1 -0.100 -3.456 2.027 0.00 0.00 +0.020 A ATOM 20 C LIG 1 -0.660 -2.551 1.120 0.00 0.00 +0.007 A ENDBRANCH 11 14 BRANCH 12 21 ATOM 21 C LIG 1 -2.272 -3.592 -2.060 0.00 0.00 -0.021 A ATOM 22 C LIG 1 -1.651 -4.219 -3.153 0.00 0.00 +0.007 A ATOM 23 C LIG 1 -1.731 -5.604 -3.318 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.433 -6.373 -2.393 0.00 0.00 +0.041 A ATOM 25 CL LIG 1 -2.526 -8.079 -2.595 0.00 0.00 -0.084 Cl ATOM 26 C LIG 1 -3.061 -5.768 -1.307 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -2.982 -4.383 -1.144 0.00 0.00 +0.007 A ENDBRANCH 12 21 BRANCH 1 29 ATOM 28 C LIG 1 -4.082 1.650 -0.597 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -3.487 0.606 0.120 0.00 0.00 +0.057 A ATOM 30 C LIG 1 -3.690 0.467 1.494 0.00 0.00 +0.015 A ATOM 31 C LIG 1 -4.490 1.388 2.174 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -5.107 2.451 1.495 0.00 0.00 -0.038 A ATOM 33 C LIG 1 -4.889 2.557 0.100 0.00 0.00 +0.050 A BRANCH 32 34 ATOM 34 C LIG 1 -6.006 3.478 2.212 0.00 0.00 -0.013 C ATOM 35 C LIG 1 -7.434 3.410 1.627 0.00 0.00 +0.015 C ATOM 36 C LIG 1 -6.125 3.249 3.736 0.00 0.00 +0.015 C ATOM 37 C LIG 1 -5.438 4.901 2.009 0.00 0.00 +0.015 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 38 O LIG 1 -3.831 1.689 -1.943 0.00 0.00 -0.492 OA BRANCH 38 40 ATOM 39 C LIG 1 -3.012 3.942 -2.395 0.00 0.00 +0.048 C ATOM 40 C LIG 1 -4.080 2.894 -2.662 0.00 0.00 +0.226 C ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 7 41 ATOM 41 C LIG 1 5.045 1.345 -1.431 0.00 0.00 +0.084 C BRANCH 41 42 ATOM 42 C LIG 1 5.928 0.161 -1.863 0.00 0.00 +0.015 C BRANCH 42 43 ATOM 43 C LIG 1 6.018 -1.026 -0.901 0.00 0.00 +0.002 C BRANCH 43 44 ATOM 44 C LIG 1 6.650 -0.704 0.456 0.00 0.00 +0.009 C BRANCH 44 45 ATOM 45 C LIG 1 8.161 -0.483 0.371 0.00 0.00 +0.098 C BRANCH 45 46 ATOM 46 C LIG 1 8.754 -0.212 1.738 0.00 0.00 +0.235 C ATOM 47 N LIG 1 10.046 -0.669 1.887 0.00 0.00 -0.197 N ATOM 48 H LIG 1 10.361 -1.494 1.387 0.00 0.00 +0.182 HD ATOM 49 O LIG 1 8.172 0.399 2.631 0.00 0.00 -0.274 OA BRANCH 47 50 ATOM 50 O LIG 1 10.557 -0.536 3.204 0.00 0.00 -0.295 OA ATOM 51 H LIG 1 9.860 -0.004 3.649 0.00 0.00 +0.241 HD ENDBRANCH 47 50 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 7 41 TORSDOF 13