REMARK Name = BDB049152 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.857 1.441 -1.203 0.00 0.00 +0.157 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -3.557 2.645 1.047 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -3.092 2.650 -0.276 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -2.975 4.056 -0.639 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.193 4.813 0.512 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.128 6.213 0.544 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -2.851 6.873 -0.653 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.640 6.166 -1.831 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -2.784 8.594 -0.672 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.705 4.766 -1.836 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -3.487 3.934 1.518 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.731 4.195 2.464 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -4.359 0.444 1.530 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -4.059 1.577 1.867 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -4.227 1.986 3.144 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -4.602 1.193 3.582 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -1.902 1.733 -2.324 0.00 0.00 +0.173 A ATOM 18 N LIG 1 -0.576 2.072 -2.205 0.00 0.00 -0.223 N ATOM 19 N LIG 1 -0.081 2.358 -3.429 0.00 0.00 -0.044 NA ATOM 20 N LIG 1 -1.061 2.094 -4.278 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -2.193 1.707 -3.614 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 0.229 2.317 -1.024 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 1.297 1.270 -0.795 0.00 0.00 -0.026 A ATOM 24 C LIG 1 2.367 1.115 -1.687 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.363 0.165 -1.446 0.00 0.00 +0.046 A ATOM 26 C LIG 1 3.325 -0.624 -0.297 0.00 0.00 +0.121 A ATOM 27 C LIG 1 2.259 -0.489 0.592 0.00 0.00 +0.046 A ATOM 28 C LIG 1 1.255 0.455 0.345 0.00 0.00 +0.009 A BRANCH 26 29 ATOM 29 O LIG 1 4.354 -1.514 -0.164 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 4.723 -1.839 1.175 0.00 0.00 +0.265 C BRANCH 30 31 ATOM 31 C LIG 1 6.084 -2.490 1.136 0.00 0.00 +0.004 A ATOM 32 C LIG 1 6.279 -3.861 0.914 0.00 0.00 +0.024 A ATOM 33 BR LIG 1 4.833 -5.068 0.664 0.00 0.00 -0.050 Br ATOM 34 C LIG 1 7.571 -4.398 0.862 0.00 0.00 +0.015 A ATOM 35 C LIG 1 8.683 -3.574 1.017 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.508 -2.210 1.222 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.221 -1.672 1.278 0.00 0.00 +0.008 A ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 22 23 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 38 ATOM 38 N LIG 1 -2.411 0.266 -0.417 0.00 0.00 -0.303 NA ATOM 39 H LIG 1 -3.181 0.037 0.222 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 -2.208 -0.923 -1.269 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 C LIG 1 -2.206 -2.272 -0.514 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.147 -2.347 0.601 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.402 -3.475 1.607 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -2.228 -4.611 1.015 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -3.588 -4.126 0.508 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -3.583 -2.667 0.032 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 12