REMARK Name = BDB049168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.837 -1.722 -0.249 0.00 0.00 +0.158 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -3.321 -2.065 -0.106 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -3.903 -3.255 0.470 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -5.288 -3.098 0.444 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -6.177 -4.052 0.957 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -5.629 -5.218 1.498 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.255 -5.424 1.523 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -6.681 -6.423 2.136 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -5.547 -1.890 -0.151 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -6.474 -1.500 -0.260 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -3.384 -4.452 1.012 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -4.384 -1.277 -0.554 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 -4.344 -0.013 -1.249 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -3.539 0.883 -1.059 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -5.315 0.066 -2.188 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -5.682 -0.804 -2.434 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.140 -2.643 -1.216 0.00 0.00 +0.178 A ATOM 18 N LIG 1 0.204 -2.594 -1.574 0.00 0.00 -0.195 N ATOM 19 N LIG 1 0.507 -3.771 -2.182 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -0.635 -4.415 -2.341 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -1.659 -3.735 -1.758 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 1.206 -1.600 -1.432 0.00 0.00 +0.069 A ATOM 23 C LIG 1 0.895 -0.242 -1.339 0.00 0.00 +0.031 A ATOM 24 C LIG 1 1.910 0.713 -1.191 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.247 0.322 -1.145 0.00 0.00 +0.121 A ATOM 26 C LIG 1 3.563 -1.029 -1.286 0.00 0.00 +0.048 A ATOM 27 C LIG 1 2.555 -1.986 -1.439 0.00 0.00 +0.031 A BRANCH 25 28 ATOM 28 O LIG 1 4.322 1.154 -0.990 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 4.039 2.517 -0.658 0.00 0.00 +0.265 C BRANCH 29 30 ATOM 30 C LIG 1 5.303 3.308 -0.384 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.242 4.656 0.016 0.00 0.00 +0.024 A ATOM 32 BR LIG 1 3.587 5.567 0.242 0.00 0.00 -0.050 Br ATOM 33 C LIG 1 6.411 5.386 0.263 0.00 0.00 +0.015 A ATOM 34 C LIG 1 7.658 4.783 0.113 0.00 0.00 +0.001 A ATOM 35 C LIG 1 7.739 3.453 -0.285 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.574 2.723 -0.533 0.00 0.00 +0.008 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 37 ATOM 37 N LIG 1 -1.179 -1.783 1.068 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 -1.329 -2.719 1.442 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -1.652 -0.817 2.065 0.00 0.00 +0.082 C BRANCH 39 40 ATOM 40 C LIG 1 -0.757 0.421 2.189 0.00 0.00 +0.015 C BRANCH 40 41 ATOM 41 C LIG 1 -1.162 1.570 1.267 0.00 0.00 +0.001 C BRANCH 41 43 ATOM 42 C LIG 1 -0.622 3.914 0.515 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -0.257 2.786 1.467 0.00 0.00 -0.003 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 13