REMARK Name = BDB058699 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.245 -2.765 0.511 0.00 0.00 +0.195 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.478 -3.961 -0.407 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -0.823 -5.252 -0.337 0.00 0.00 +0.006 A ATOM 4 C LIG 1 -1.266 -6.014 -1.417 0.00 0.00 +0.049 A ATOM 5 C LIG 1 -0.803 -7.308 -1.689 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.134 -7.854 -0.811 0.00 0.00 +0.043 A ATOM 7 C LIG 1 0.585 -7.143 0.294 0.00 0.00 +0.021 A ATOM 8 CL LIG 1 0.731 -9.445 -1.097 0.00 0.00 -0.083 Cl ATOM 9 N LIG 1 -2.197 -5.259 -2.080 0.00 0.00 -0.349 N ATOM 10 H LIG 1 -2.724 -5.566 -2.888 0.00 0.00 +0.166 HD ATOM 11 C LIG 1 0.114 -5.847 0.541 0.00 0.00 +0.012 A ATOM 12 CA LIG 1 -2.459 -4.096 -1.396 0.00 0.00 +0.131 A BRANCH 12 13 ATOM 13 C LIG 1 -3.580 -3.280 -1.775 0.00 0.00 +0.354 C ATOM 14 O LIG 1 -4.163 -3.293 -2.848 0.00 0.00 -0.243 OA BRANCH 13 15 ATOM 15 OXT LIG 1 -4.035 -2.547 -0.741 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -4.763 -2.029 -1.141 0.00 0.00 +0.295 HD ENDBRANCH 13 15 ENDBRANCH 12 13 ENDBRANCH 1 2 BRANCH 1 17 ATOM 17 C LIG 1 -1.585 -1.367 -0.078 0.00 0.00 +0.239 C ATOM 18 N LIG 1 -1.873 -0.424 0.901 0.00 0.00 -0.308 N ATOM 19 H LIG 1 -1.685 -0.708 1.863 0.00 0.00 +0.149 HD ATOM 20 O LIG 1 -1.577 -1.110 -1.281 0.00 0.00 -0.273 OA BRANCH 18 21 ATOM 21 C LIG 1 -2.192 0.983 0.659 0.00 0.00 +0.035 C ATOM 22 C LIG 1 -3.466 1.141 -0.208 0.00 0.00 +0.029 C ATOM 23 C LIG 1 -3.807 2.629 -0.402 0.00 0.00 -0.008 C ATOM 24 C LIG 1 -4.059 3.276 0.969 0.00 0.00 +0.007 C ATOM 25 C LIG 1 -2.803 3.152 1.846 0.00 0.00 -0.008 C ATOM 26 C LIG 1 -1.626 3.859 1.154 0.00 0.00 +0.007 C ATOM 27 C LIG 1 -1.361 3.216 -0.216 0.00 0.00 -0.008 C ATOM 28 C LIG 1 -2.624 3.335 -1.087 0.00 0.00 +0.007 C ATOM 29 C LIG 1 -2.461 1.665 2.028 0.00 0.00 +0.029 C ATOM 30 C LIG 1 -1.021 1.729 -0.022 0.00 0.00 +0.029 C ENDBRANCH 18 21 ENDBRANCH 1 17 BRANCH 1 33 ATOM 31 O LIG 1 -0.592 -1.995 3.110 0.00 0.00 -0.279 OA ATOM 32 C LIG 1 0.309 -2.326 2.349 0.00 0.00 +0.329 C ATOM 33 N LIG 1 0.138 -2.704 1.034 0.00 0.00 -0.284 N BRANCH 33 34 ATOM 34 C LIG 1 1.291 -2.689 0.126 0.00 0.00 +0.143 C BRANCH 34 35 ATOM 35 C LIG 1 1.756 -1.313 -0.295 0.00 0.00 -0.030 A ATOM 36 C LIG 1 1.497 -0.850 -1.592 0.00 0.00 +0.009 A ATOM 37 C LIG 1 1.935 0.412 -2.001 0.00 0.00 +0.046 A ATOM 38 C LIG 1 2.622 1.239 -1.116 0.00 0.00 +0.121 A ATOM 39 C LIG 1 2.921 0.778 0.164 0.00 0.00 +0.046 A ATOM 40 C LIG 1 2.489 -0.489 0.572 0.00 0.00 +0.009 A BRANCH 38 41 ATOM 41 O LIG 1 3.006 2.456 -1.605 0.00 0.00 -0.487 OA BRANCH 41 42 ATOM 42 C LIG 1 2.859 3.555 -0.698 0.00 0.00 +0.264 C BRANCH 42 43 ATOM 43 C LIG 1 4.166 3.954 -0.048 0.00 0.00 -0.010 A ATOM 44 C LIG 1 5.389 3.803 -0.717 0.00 0.00 +0.008 A ATOM 45 C LIG 1 6.585 4.200 -0.113 0.00 0.00 +0.015 A ATOM 46 C LIG 1 6.562 4.762 1.161 0.00 0.00 +0.018 A ATOM 47 BR LIG 1 8.178 5.302 1.978 0.00 0.00 -0.050 Br ATOM 48 C LIG 1 5.355 4.934 1.835 0.00 0.00 +0.015 A ATOM 49 C LIG 1 4.160 4.536 1.230 0.00 0.00 +0.008 A ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 11