REMARK Name = BDB049153 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.659 1.206 -0.989 0.00 0.00 +0.157 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -3.475 2.270 1.313 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -3.137 2.328 -0.051 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -3.404 3.696 -0.462 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.755 4.426 0.669 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -4.055 5.791 0.647 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.993 6.441 -0.582 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.662 5.752 -1.741 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -4.341 8.123 -0.661 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -3.373 4.385 -1.695 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -3.745 3.557 1.721 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -3.996 3.789 2.675 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -3.644 -0.022 1.994 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -3.586 1.169 2.236 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -3.671 1.614 3.509 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -3.763 0.781 4.024 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -1.673 1.695 -2.010 0.00 0.00 +0.173 A ATOM 18 N LIG 1 -0.454 2.270 -1.753 0.00 0.00 -0.223 N ATOM 19 N LIG 1 0.092 2.692 -2.913 0.00 0.00 -0.044 NA ATOM 20 N LIG 1 -0.733 2.278 -3.862 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -1.831 1.664 -3.323 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 0.202 2.555 -0.494 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 1.477 1.765 -0.325 0.00 0.00 -0.026 A ATOM 24 C LIG 1 1.488 0.562 0.398 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.670 -0.174 0.541 0.00 0.00 +0.046 A ATOM 26 C LIG 1 3.853 0.278 -0.043 0.00 0.00 +0.121 A ATOM 27 C LIG 1 3.847 1.474 -0.763 0.00 0.00 +0.046 A ATOM 28 C LIG 1 2.672 2.214 -0.905 0.00 0.00 +0.009 A BRANCH 26 29 ATOM 29 O LIG 1 5.072 -0.339 0.025 0.00 0.00 -0.487 OA BRANCH 29 30 ATOM 30 C LIG 1 5.103 -1.668 0.555 0.00 0.00 +0.266 C BRANCH 30 31 ATOM 31 C LIG 1 6.494 -2.262 0.448 0.00 0.00 +0.008 A ATOM 32 C LIG 1 6.809 -3.463 1.097 0.00 0.00 +0.047 A ATOM 33 CL LIG 1 5.642 -4.306 2.060 0.00 0.00 -0.083 Cl ATOM 34 C LIG 1 8.089 -4.020 0.997 0.00 0.00 +0.020 A ATOM 35 C LIG 1 9.078 -3.381 0.246 0.00 0.00 +0.001 A ATOM 36 C LIG 1 8.780 -2.202 -0.419 0.00 0.00 +0.000 A ATOM 37 C LIG 1 7.498 -1.653 -0.327 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 -2.096 0.077 -0.227 0.00 0.00 -0.303 NA ATOM 39 H LIG 1 -2.811 -0.238 0.429 0.00 0.00 +0.123 HD BRANCH 38 40 ATOM 40 C LIG 1 -1.738 -1.068 -1.085 0.00 0.00 +0.085 C BRANCH 40 41 ATOM 41 C LIG 1 -2.105 -2.447 -0.499 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -1.435 -2.727 0.861 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -2.137 -3.807 1.681 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -2.914 -4.792 0.818 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -3.993 -4.094 -0.013 0.00 0.00 +0.000 C ATOM 46 C LIG 1 -3.625 -2.663 -0.430 0.00 0.00 +0.005 C ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 12