REMARK Name = BDB053171 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.276 0.206 -4.074 0.00 0.00 +0.096 C ATOM 2 C LIG 1 -0.126 0.705 -2.614 0.00 0.00 +0.033 C ATOM 3 C LIG 1 -0.178 2.231 -2.424 0.00 0.00 +0.024 C ATOM 4 C LIG 1 0.169 3.010 -3.681 0.00 0.00 +0.081 C ATOM 5 N LIG 1 -0.757 2.626 -4.738 0.00 0.00 -0.315 NA ATOM 6 H LIG 1 -0.642 3.253 -5.535 0.00 0.00 +0.122 HD ATOM 7 C LIG 1 -0.521 1.252 -5.180 0.00 0.00 +0.094 C ENDROOT BRANCH 2 8 ATOM 8 C LIG 1 1.103 0.126 -1.911 0.00 0.00 -0.043 A ATOM 9 C LIG 1 0.937 -0.629 -0.739 0.00 0.00 +0.007 A ATOM 10 C LIG 1 2.039 -1.165 -0.062 0.00 0.00 +0.046 A ATOM 11 C LIG 1 3.328 -0.952 -0.545 0.00 0.00 +0.121 A ATOM 12 C LIG 1 3.502 -0.200 -1.709 0.00 0.00 +0.046 A ATOM 13 C LIG 1 2.403 0.341 -2.385 0.00 0.00 +0.007 A BRANCH 11 14 ATOM 14 O LIG 1 4.486 -1.427 0.011 0.00 0.00 -0.489 OA BRANCH 14 15 ATOM 15 C LIG 1 4.369 -2.048 1.298 0.00 0.00 +0.270 C BRANCH 15 16 ATOM 16 C LIG 1 5.761 -2.464 1.781 0.00 0.00 +0.270 C BRANCH 16 17 ATOM 17 O LIG 1 6.510 -1.288 2.134 0.00 0.00 -0.486 OA BRANCH 17 18 ATOM 18 C LIG 1 7.404 -1.557 3.139 0.00 0.00 +0.157 A ATOM 19 C LIG 1 7.043 -1.310 4.471 0.00 0.00 +0.084 A ATOM 20 CL LIG 1 5.469 -0.730 4.892 0.00 0.00 -0.080 Cl ATOM 21 C LIG 1 7.954 -1.546 5.505 0.00 0.00 +0.027 A ATOM 22 C LIG 1 9.247 -2.011 5.223 0.00 0.00 -0.047 A ATOM 23 C LIG 1 10.209 -2.289 6.342 0.00 0.00 +0.044 C ATOM 24 C LIG 1 9.607 -2.252 3.889 0.00 0.00 +0.027 A ATOM 25 C LIG 1 8.698 -2.012 2.852 0.00 0.00 +0.084 A ATOM 26 CL LIG 1 9.227 -2.274 1.230 0.00 0.00 -0.080 Cl ENDBRANCH 17 18 ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 14 15 ENDBRANCH 11 14 ENDBRANCH 2 8 BRANCH 1 28 ATOM 27 N LIG 1 -2.589 -0.915 -3.972 0.00 0.00 -0.294 N ATOM 28 C LIG 1 -1.219 -1.002 -4.244 0.00 0.00 +0.221 C ATOM 29 O LIG 1 -0.701 -2.041 -4.679 0.00 0.00 -0.275 OA BRANCH 27 30 ATOM 30 C LIG 1 -3.496 -2.055 -4.152 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -3.378 -3.071 -5.254 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -3.110 -3.473 -3.829 0.00 0.00 +0.024 C ENDBRANCH 27 30 BRANCH 27 33 ATOM 33 C LIG 1 -3.268 0.306 -3.497 0.00 0.00 +0.143 C BRANCH 33 38 ATOM 34 C LIG 1 -4.891 1.392 -0.218 0.00 0.00 -0.044 A ATOM 35 C LIG 1 -4.365 0.460 0.690 0.00 0.00 +0.049 A ATOM 36 C LIG 1 -3.510 -0.547 0.248 0.00 0.00 +0.121 A ATOM 37 C LIG 1 -3.204 -0.642 -1.111 0.00 0.00 +0.050 A ATOM 38 C LIG 1 -3.689 0.292 -2.038 0.00 0.00 -0.026 A ATOM 39 C LIG 1 -4.536 1.309 -1.573 0.00 0.00 +0.009 A BRANCH 36 40 ATOM 40 O LIG 1 -2.898 -1.489 1.028 0.00 0.00 -0.490 OA BRANCH 40 41 ATOM 41 C LIG 1 -2.937 -1.289 2.445 0.00 0.00 +0.257 C BRANCH 41 42 ATOM 42 C LIG 1 -1.987 -2.293 3.108 0.00 0.00 +0.200 C BRANCH 42 43 ATOM 43 O LIG 1 -0.607 -2.049 2.806 0.00 0.00 -0.380 OA ATOM 44 C LIG 1 -0.050 -0.960 3.533 0.00 0.00 +0.194 C ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 36 40 BRANCH 34 45 ATOM 45 C LIG 1 -5.788 2.505 0.268 0.00 0.00 +0.037 C BRANCH 45 46 ATOM 46 C LIG 1 -4.976 3.733 0.696 0.00 0.00 +0.033 C BRANCH 46 47 ATOM 47 C LIG 1 -5.874 4.887 1.125 0.00 0.00 +0.160 C BRANCH 47 49 ATOM 48 C LIG 1 -7.470 5.550 2.727 0.00 0.00 +0.193 C ATOM 49 O LIG 1 -6.628 4.498 2.271 0.00 0.00 -0.383 OA ENDBRANCH 47 49 ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 34 45 ENDBRANCH 33 38 ENDBRANCH 27 33 ENDBRANCH 1 28 TORSDOF 18