REMARK Name = BDB017894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.827 -0.337 -0.403 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.734 -1.011 -0.989 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.455 -0.703 -0.559 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -0.829 -1.252 -1.014 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.825 -0.615 -0.295 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.289 0.343 0.666 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -0.948 -2.110 -1.868 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.202 0.241 0.431 0.00 0.00 +0.019 A ATOM 9 C LIG 1 1.252 0.911 1.036 0.00 0.00 +0.009 A ATOM 10 C LIG 1 2.559 0.611 0.623 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 -1.646 -0.018 2.118 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.266 -1.258 2.673 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.609 -1.604 3.983 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.336 -0.715 4.761 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -2.773 -1.144 6.366 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -2.713 0.520 4.246 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.371 0.866 2.936 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 18 ATOM 18 C LIG 1 4.277 -0.677 -0.826 0.00 0.00 +0.164 C ATOM 19 C LIG 1 4.578 -2.106 -0.350 0.00 0.00 +0.056 C BRANCH 18 22 ATOM 20 C LIG 1 5.948 -0.588 -4.345 0.00 0.00 +0.131 C ATOM 21 N LIG 1 5.802 -0.733 -2.906 0.00 0.00 -0.305 N ATOM 22 C LIG 1 4.510 -0.558 -2.385 0.00 0.00 +0.251 C ATOM 23 O LIG 1 3.569 -0.320 -3.150 0.00 0.00 -0.272 OA ATOM 24 C LIG 1 7.026 -0.535 -2.143 0.00 0.00 +0.131 C ENDBRANCH 18 22 BRANCH 18 25 ATOM 25 O LIG 1 5.167 0.217 -0.145 0.00 0.00 -0.375 OA ATOM 26 H LIG 1 4.986 1.098 -0.518 0.00 0.00 +0.211 HD ENDBRANCH 18 25 ENDBRANCH 1 18 BRANCH 6 27 ATOM 27 O LIG 1 -1.734 1.673 0.377 0.00 0.00 -0.347 OA BRANCH 27 28 ATOM 28 C LIG 1 -1.686 2.101 -0.984 0.00 0.00 +0.172 C BRANCH 28 29 ATOM 29 C LIG 1 -1.738 3.620 -1.068 0.00 0.00 +0.017 C ATOM 30 C LIG 1 -1.989 4.473 0.166 0.00 0.00 +0.012 C ATOM 31 C LIG 1 -0.606 4.388 -0.410 0.00 0.00 +0.012 C BRANCH 29 32 ATOM 32 C LIG 1 -2.253 4.126 -2.394 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 O LIG 1 -3.660 3.924 -2.454 0.00 0.00 -0.394 OA ATOM 34 H LIG 1 -4.042 4.417 -1.709 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 6 27 BRANCH 5 35 ATOM 35 C LIG 1 -3.242 -0.892 -0.460 0.00 0.00 +0.146 C BRANCH 35 36 ATOM 36 C LIG 1 -3.763 -1.971 0.464 0.00 0.00 -0.030 A ATOM 37 C LIG 1 -4.674 -1.655 1.483 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -5.131 -2.643 2.359 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.687 -3.955 2.215 0.00 0.00 +0.041 A ATOM 40 CL LIG 1 -5.233 -5.167 3.306 0.00 0.00 -0.084 Cl ATOM 41 C LIG 1 -3.791 -4.288 1.202 0.00 0.00 +0.020 A ATOM 42 C LIG 1 -3.335 -3.300 0.328 0.00 0.00 +0.006 A ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 11