REMARK Name = BDB043563 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.745 0.879 -0.676 0.00 0.00 -0.288 N ATOM 2 C LIG 1 0.083 -0.359 -0.631 0.00 0.00 +0.114 C ATOM 3 C LIG 1 1.621 -0.140 -0.534 0.00 0.00 +0.045 C ATOM 4 C LIG 1 2.033 1.212 -1.108 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.294 2.361 -0.405 0.00 0.00 +0.052 C ATOM 6 C LIG 1 1.687 3.674 -1.123 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.219 2.173 -0.574 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.960 3.159 -0.559 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.324 -1.292 0.517 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.599 -0.808 1.808 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.940 -1.685 2.841 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.007 -3.054 2.594 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.434 -4.130 3.866 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.734 -3.555 1.324 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.392 -2.679 0.291 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 2.426 -1.276 -1.159 0.00 0.00 -0.041 A ATOM 17 C LIG 1 3.192 -2.114 -0.331 0.00 0.00 +0.024 A ATOM 18 C LIG 1 3.950 -3.151 -0.874 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 4.896 -4.145 0.164 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 3.949 -3.379 -2.246 0.00 0.00 +0.020 A ATOM 21 C LIG 1 3.186 -2.562 -3.079 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.431 -1.517 -2.541 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 -2.159 0.811 -1.181 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 -2.218 1.014 -2.693 0.00 0.00 +0.011 C ATOM 25 C LIG 1 -2.045 -0.127 -3.674 0.00 0.00 +0.006 C ATOM 26 C LIG 1 -1.040 0.984 -3.644 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 -2.978 -0.395 -0.715 0.00 0.00 +0.189 C BRANCH 27 28 ATOM 28 S LIG 1 -4.753 -0.206 -0.881 0.00 0.00 -0.024 S ATOM 29 O LIG 1 -5.275 -1.525 -1.200 0.00 0.00 -0.174 OA ATOM 30 O LIG 1 -5.039 0.900 -1.775 0.00 0.00 -0.174 OA BRANCH 28 32 ATOM 31 C LIG 1 -5.225 -0.933 1.756 0.00 0.00 +0.035 C ATOM 32 C LIG 1 -5.388 0.243 0.782 0.00 0.00 +0.080 C ATOM 33 C LIG 1 -4.657 1.480 1.322 0.00 0.00 +0.035 C ATOM 34 C LIG 1 -6.887 0.565 0.645 0.00 0.00 +0.035 C ENDBRANCH 28 32 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 35 ATOM 35 C LIG 1 1.572 2.493 1.115 0.00 0.00 +0.092 C BRANCH 35 36 ATOM 36 C LIG 1 3.017 2.480 1.480 0.00 0.00 +0.132 A ATOM 37 N LIG 1 3.609 1.471 2.188 0.00 0.00 -0.329 N ATOM 38 H LIG 1 3.178 0.619 2.529 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 4.948 1.762 2.241 0.00 0.00 +0.142 A ATOM 40 N LIG 1 5.140 2.930 1.665 0.00 0.00 -0.134 NA ATOM 41 N LIG 1 3.930 3.381 1.195 0.00 0.00 -0.135 NA BRANCH 39 42 ATOM 42 C LIG 1 5.986 0.895 2.864 0.00 0.00 +0.196 C BRANCH 42 43 ATOM 43 C LIG 1 5.593 -0.561 2.850 0.00 0.00 +0.312 C ATOM 44 O LIG 1 4.460 -1.015 2.775 0.00 0.00 -0.251 OA BRANCH 43 45 ATOM 45 O LIG 1 6.652 -1.385 2.983 0.00 0.00 -0.480 OA ATOM 46 H LIG 1 6.286 -2.295 2.953 0.00 0.00 +0.295 HD ENDBRANCH 43 45 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12