REMARK Name = BDB031912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.056 -1.881 1.219 0.00 0.00 -0.041 A ATOM 2 C LIG 1 1.431 -1.953 -0.041 0.00 0.00 +0.031 A ATOM 3 C LIG 1 0.207 -1.299 -0.220 0.00 0.00 +0.068 A ATOM 4 C LIG 1 -0.444 -0.608 0.792 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -1.641 -0.101 0.191 0.00 0.00 +0.153 A ATOM 6 N LIG 1 -1.699 -0.433 -1.101 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 0.156 -0.565 2.064 0.00 0.00 +0.014 A ATOM 8 N LIG 1 -0.600 -1.165 -1.314 0.00 0.00 -0.275 N ATOM 9 H LIG 1 -0.450 -1.540 -2.244 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 1.392 -1.203 2.255 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.354 0.994 -1.598 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.082 0.210 -0.470 0.00 0.00 +0.052 A ATOM 13 C LIG 1 4.716 -1.019 -0.336 0.00 0.00 -0.007 A ATOM 14 C LIG 1 4.648 -2.104 0.704 0.00 0.00 +0.081 C ATOM 15 C LIG 1 3.400 -2.538 1.447 0.00 0.00 +0.040 C ATOM 16 C LIG 1 5.630 -3.143 0.213 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.157 -2.675 -0.977 0.00 0.00 -0.284 N ATOM 18 H LIG 1 6.845 -3.188 -1.507 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 5.887 -4.192 0.780 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 4.508 -1.793 2.166 0.00 0.00 +0.031 C ATOM 21 C LIG 1 5.633 -1.427 -1.317 0.00 0.00 +0.038 A ATOM 22 C LIG 1 5.941 -0.671 -2.427 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.285 0.554 -2.560 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 2.673 2.590 -1.073 0.00 0.00 +0.277 C ATOM 25 O LIG 1 3.784 2.208 -1.876 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -2.527 0.644 0.893 0.00 0.00 -0.281 N ATOM 27 H LIG 1 -2.362 0.770 1.883 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.843 1.038 0.555 0.00 0.00 +0.143 A ATOM 29 C LIG 1 -4.491 2.000 1.357 0.00 0.00 +0.083 A ATOM 30 CL LIG 1 -3.735 2.654 2.768 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 -5.777 2.429 1.034 0.00 0.00 +0.052 A ATOM 32 C LIG 1 -6.390 1.891 -0.091 0.00 0.00 +0.107 A ATOM 33 C LIG 1 -5.700 0.977 -0.859 0.00 0.00 +0.140 A ATOM 34 N LIG 1 -4.461 0.536 -0.542 0.00 0.00 -0.237 NA BRANCH 32 35 ATOM 35 S LIG 1 -8.006 2.384 -0.580 0.00 0.00 -0.004 S ATOM 36 O LIG 1 -8.038 2.383 -2.028 0.00 0.00 -0.170 OA ATOM 37 O LIG 1 -8.341 3.577 0.173 0.00 0.00 -0.170 OA ATOM 38 C LIG 1 -9.039 1.065 0.003 0.00 0.00 +0.200 C ENDBRANCH 32 35 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 5