REMARK Name = BDB043282 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.286 -1.861 -0.308 0.00 0.00 +0.222 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -1.429 -1.089 0.129 0.00 0.00 -0.295 N ATOM 3 H LIG 1 -1.235 -0.407 0.851 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.507 -0.914 -0.702 0.00 0.00 +0.218 C ATOM 5 O LIG 1 -2.608 -1.506 -1.774 0.00 0.00 -0.275 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.567 0.074 -0.230 0.00 0.00 +0.084 C BRANCH 6 7 ATOM 7 C LIG 1 -3.003 1.500 -0.407 0.00 0.00 +0.048 C BRANCH 7 8 ATOM 8 C LIG 1 -3.990 2.627 -0.171 0.00 0.00 -0.039 A ATOM 9 C LIG 1 -3.816 3.627 0.833 0.00 0.00 -0.015 A ATOM 10 C LIG 1 -4.813 4.631 0.968 0.00 0.00 -0.018 A ATOM 11 C LIG 1 -4.689 5.629 1.949 0.00 0.00 +0.008 A ATOM 12 C LIG 1 -3.592 5.663 2.806 0.00 0.00 +0.001 A ATOM 13 C LIG 1 -2.605 4.696 2.693 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -5.930 4.635 0.123 0.00 0.00 +0.008 A ATOM 15 C LIG 1 -6.083 3.667 -0.862 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -2.716 3.694 1.723 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -5.119 2.677 -1.011 0.00 0.00 +0.004 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 -4.009 -0.278 1.207 0.00 0.00 +0.048 C BRANCH 18 19 ATOM 19 C LIG 1 -5.477 -0.018 1.495 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -6.520 -0.822 0.948 0.00 0.00 -0.015 A ATOM 21 C LIG 1 -7.867 -0.491 1.249 0.00 0.00 -0.018 A ATOM 22 C LIG 1 -8.918 -1.258 0.717 0.00 0.00 +0.008 A ATOM 23 C LIG 1 -8.664 -2.353 -0.105 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -7.354 -2.699 -0.404 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -8.151 0.600 2.080 0.00 0.00 +0.008 A ATOM 26 C LIG 1 -7.128 1.367 2.626 0.00 0.00 +0.001 A ATOM 27 C LIG 1 -6.298 -1.946 0.117 0.00 0.00 +0.009 A ATOM 28 C LIG 1 -5.803 1.056 2.341 0.00 0.00 +0.004 A ENDBRANCH 18 19 ENDBRANCH 6 18 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 29 N LIG 1 1.318 -1.289 -2.099 0.00 0.00 -0.308 N ATOM 30 H LIG 1 1.062 -2.206 -2.447 0.00 0.00 +0.149 HD ATOM 31 C LIG 1 0.755 -0.878 -0.907 0.00 0.00 +0.244 C ATOM 32 O LIG 1 1.039 0.183 -0.350 0.00 0.00 -0.273 OA BRANCH 29 33 ATOM 33 C LIG 1 2.417 -0.633 -2.814 0.00 0.00 +0.102 C BRANCH 33 34 ATOM 34 C LIG 1 3.804 -0.993 -2.203 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 O LIG 1 4.800 -0.820 -3.224 0.00 0.00 -0.389 OA ATOM 36 H LIG 1 5.624 -1.216 -2.867 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 4.208 -0.182 -0.972 0.00 0.00 +0.129 C BRANCH 37 40 ATOM 38 N LIG 1 5.537 -0.437 1.032 0.00 0.00 -0.315 N ATOM 39 H LIG 1 4.943 0.299 1.394 0.00 0.00 +0.149 HD ATOM 40 C LIG 1 5.400 -0.816 -0.285 0.00 0.00 +0.216 C ATOM 41 O LIG 1 6.174 -1.578 -0.858 0.00 0.00 -0.276 OA BRANCH 38 42 ATOM 42 C LIG 1 6.638 -0.901 1.853 0.00 0.00 +0.107 C BRANCH 42 43 ATOM 43 C LIG 1 7.913 -0.063 1.657 0.00 0.00 +0.003 C ATOM 44 C LIG 1 7.731 1.357 2.202 0.00 0.00 +0.009 C BRANCH 43 46 ATOM 45 C LIG 1 9.075 -1.007 3.770 0.00 0.00 +0.004 C ATOM 46 C LIG 1 9.148 -0.753 2.270 0.00 0.00 +0.001 C ENDBRANCH 43 46 ENDBRANCH 42 43 ENDBRANCH 38 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 33 34 BRANCH 33 47 ATOM 47 C LIG 1 2.243 0.880 -3.079 0.00 0.00 +0.028 C BRANCH 47 48 ATOM 48 C LIG 1 1.083 1.320 -4.003 0.00 0.00 -0.015 C ATOM 49 C LIG 1 -0.294 1.196 -3.358 0.00 0.00 +0.007 C ATOM 50 C LIG 1 1.102 0.622 -5.361 0.00 0.00 +0.007 C ENDBRANCH 47 48 ENDBRANCH 33 47 ENDBRANCH 29 33 ENDBRANCH 1 31 BRANCH 1 51 ATOM 51 S LIG 1 0.433 -2.658 1.174 0.00 0.00 -0.093 S BRANCH 51 52 ATOM 52 C LIG 1 1.671 -3.683 0.405 0.00 0.00 +0.010 A ATOM 53 C LIG 1 1.322 -4.696 -0.495 0.00 0.00 +0.015 A ATOM 54 C LIG 1 2.313 -5.473 -1.097 0.00 0.00 +0.001 A ATOM 55 C LIG 1 3.655 -5.252 -0.791 0.00 0.00 +0.000 A ATOM 56 C LIG 1 4.007 -4.261 0.122 0.00 0.00 +0.001 A ATOM 57 C LIG 1 3.017 -3.485 0.727 0.00 0.00 +0.015 A ENDBRANCH 51 52 ENDBRANCH 1 51 TORSDOF 19