REMARK Name = BDB045810 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.232 1.182 0.035 0.00 0.00 -0.044 A ATOM 2 C LIG 1 -1.726 0.162 0.852 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -0.404 -0.276 0.713 0.00 0.00 +0.046 A ATOM 4 C LIG 1 0.429 0.301 -0.245 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.072 1.321 -1.057 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.391 1.760 -0.921 0.00 0.00 +0.007 A ENDROOT BRANCH 1 7 ATOM 7 C LIG 1 -3.662 1.643 0.179 0.00 0.00 +0.078 C BRANCH 7 8 ATOM 8 C LIG 1 -4.705 0.661 -0.376 0.00 0.00 +0.231 C BRANCH 8 9 ATOM 9 C LIG 1 -4.661 0.698 -1.907 0.00 0.00 +0.334 C ATOM 10 O LIG 1 -5.309 1.420 -2.648 0.00 0.00 -0.248 OA BRANCH 9 11 ATOM 11 O LIG 1 -3.808 -0.209 -2.429 0.00 0.00 -0.479 OA ATOM 12 H LIG 1 -3.866 -0.065 -3.397 0.00 0.00 +0.295 HD ENDBRANCH 9 11 ENDBRANCH 8 9 BRANCH 8 13 ATOM 13 O LIG 1 -5.974 1.083 0.142 0.00 0.00 -0.362 OA BRANCH 13 15 ATOM 14 C LIG 1 -8.338 0.929 -0.054 0.00 0.00 +0.037 C ATOM 15 C LIG 1 -7.033 0.141 -0.053 0.00 0.00 +0.113 C ATOM 16 C LIG 1 -7.033 -0.884 1.077 0.00 0.00 +0.037 C ENDBRANCH 13 15 ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 4 17 ATOM 17 O LIG 1 1.733 -0.029 -0.488 0.00 0.00 -0.484 OA BRANCH 17 18 ATOM 18 C LIG 1 2.302 -1.075 0.307 0.00 0.00 +0.308 C BRANCH 18 19 ATOM 19 C LIG 1 3.723 -1.323 -0.070 0.00 0.00 +0.209 A ATOM 20 N LIG 1 4.772 -0.642 0.503 0.00 0.00 -0.188 NA ATOM 21 C LIG 1 5.813 -1.160 -0.114 0.00 0.00 +0.259 A ATOM 22 O LIG 1 5.471 -2.132 -1.013 0.00 0.00 -0.333 OA ATOM 23 N LIG 1 4.080 -2.244 -0.976 0.00 0.00 -0.057 NA BRANCH 21 24 ATOM 24 C LIG 1 7.231 -0.853 0.033 0.00 0.00 +0.040 A ATOM 25 C LIG 1 8.220 -1.524 -0.706 0.00 0.00 +0.015 A ATOM 26 C LIG 1 9.573 -1.207 -0.542 0.00 0.00 +0.021 A ATOM 27 C LIG 1 9.950 -0.216 0.361 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 11.613 0.172 0.562 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 8.985 0.461 1.103 0.00 0.00 +0.021 A ATOM 30 C LIG 1 7.633 0.143 0.938 0.00 0.00 +0.015 A ENDBRANCH 21 24 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 4 17 TORSDOF 10