REMARK Name = BDB049154 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.631 1.670 -0.573 0.00 0.00 +0.158 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.483 0.166 -0.722 0.00 0.00 +0.016 A ATOM 3 C LIG 1 -1.575 -0.852 0.296 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.339 -2.080 -0.321 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -1.325 -3.296 0.376 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.575 -3.255 1.749 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -1.832 -2.054 2.399 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 -1.571 -4.724 2.649 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -1.134 -1.835 -1.655 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -0.891 -2.544 -2.335 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 -1.837 -0.849 1.685 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -1.252 -0.494 -1.929 0.00 0.00 +0.130 A BRANCH 12 13 ATOM 13 C LIG 1 -1.082 0.073 -3.243 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -0.366 1.021 -3.519 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -1.810 -0.599 -4.163 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -2.520 -1.130 -3.756 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.120 2.247 0.712 0.00 0.00 +0.178 A ATOM 18 N LIG 1 0.138 2.042 1.275 0.00 0.00 -0.195 N ATOM 19 N LIG 1 0.092 2.523 2.546 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 -1.071 3.134 2.677 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 -1.827 2.985 1.556 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 1.338 1.453 0.791 0.00 0.00 +0.069 A ATOM 23 C LIG 1 1.617 1.321 -0.570 0.00 0.00 +0.031 A ATOM 24 C LIG 1 2.806 0.713 -0.989 0.00 0.00 +0.048 A ATOM 25 C LIG 1 3.741 0.245 -0.065 0.00 0.00 +0.121 A ATOM 26 C LIG 1 3.485 0.404 1.294 0.00 0.00 +0.048 A ATOM 27 C LIG 1 2.296 1.011 1.719 0.00 0.00 +0.031 A BRANCH 25 28 ATOM 28 O LIG 1 4.850 -0.332 -0.618 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 5.850 -0.813 0.279 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 6.995 -1.382 -0.527 0.00 0.00 -0.010 A ATOM 31 C LIG 1 7.624 -0.606 -1.513 0.00 0.00 +0.008 A ATOM 32 C LIG 1 8.696 -1.119 -2.247 0.00 0.00 +0.015 A ATOM 33 C LIG 1 9.147 -2.412 -1.996 0.00 0.00 +0.018 A ATOM 34 BR LIG 1 10.597 -3.110 -2.988 0.00 0.00 -0.050 Br ATOM 35 C LIG 1 8.538 -3.196 -1.017 0.00 0.00 +0.015 A ATOM 36 C LIG 1 7.466 -2.681 -0.284 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 -3.026 2.056 -0.899 0.00 0.00 -0.303 NA ATOM 38 H LIG 1 -3.087 3.068 -0.772 0.00 0.00 +0.123 HD BRANCH 37 39 ATOM 39 C LIG 1 -4.069 1.429 -0.081 0.00 0.00 +0.082 C BRANCH 39 40 ATOM 40 C LIG 1 -5.417 2.092 -0.384 0.00 0.00 +0.015 C BRANCH 40 41 ATOM 41 C LIG 1 -6.595 1.424 0.332 0.00 0.00 +0.001 C BRANCH 41 43 ATOM 42 C LIG 1 -7.784 0.981 2.509 0.00 0.00 +0.004 C ATOM 43 C LIG 1 -6.536 1.554 1.855 0.00 0.00 -0.003 C ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 1 37 TORSDOF 13