REMARK Name = BDB033285 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.504 -2.546 -0.120 0.00 0.00 +0.186 A ATOM 2 C LIG 1 3.580 -3.080 -1.014 0.00 0.00 +0.167 A ATOM 3 N LIG 1 3.443 -4.418 -1.155 0.00 0.00 -0.217 NA ATOM 4 C LIG 1 4.194 -5.200 -0.365 0.00 0.00 +0.223 A ATOM 5 N LIG 1 5.073 -4.784 0.553 0.00 0.00 -0.240 NA ATOM 6 C LIG 1 5.205 -3.449 0.660 0.00 0.00 +0.162 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 2.786 -2.249 -1.836 0.00 0.00 -0.311 N ATOM 8 C LIG 1 1.679 -2.685 -2.636 0.00 0.00 +0.115 C ATOM 9 C LIG 1 0.852 -1.513 -2.076 0.00 0.00 +0.004 C ATOM 10 C LIG 1 -0.192 -1.939 -1.035 0.00 0.00 +0.025 C ATOM 11 C LIG 1 -0.879 -0.699 -0.458 0.00 0.00 +0.085 C ATOM 12 N LIG 1 -1.478 0.170 -1.478 0.00 0.00 -0.300 NA ATOM 13 C LIG 1 -0.482 0.566 -2.485 0.00 0.00 +0.085 C ATOM 14 C LIG 1 0.229 -0.618 -3.148 0.00 0.00 +0.025 C ATOM 15 C LIG 1 2.179 -1.002 -1.475 0.00 0.00 +0.115 C BRANCH 12 16 ATOM 16 C LIG 1 -2.706 -0.372 -2.099 0.00 0.00 +0.116 C BRANCH 16 17 ATOM 17 C LIG 1 -3.915 -0.560 -1.143 0.00 0.00 +0.132 C ATOM 18 O LIG 1 -4.252 0.711 -0.565 0.00 0.00 -0.374 OA ATOM 19 C LIG 1 -5.503 0.693 0.117 0.00 0.00 +0.180 C ATOM 20 C LIG 1 -6.670 0.527 -0.873 0.00 0.00 +0.103 C ATOM 21 C LIG 1 -6.204 -0.141 -2.172 0.00 0.00 +0.025 C ATOM 22 C LIG 1 -5.114 -1.172 -1.895 0.00 0.00 +0.034 C BRANCH 20 23 ATOM 23 N LIG 1 -7.728 -0.295 -0.225 0.00 0.00 -0.174 NA ATOM 24 H LIG 1 -7.647 -1.294 -0.411 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 S LIG 1 -9.314 0.181 -0.466 0.00 0.00 +0.097 S ATOM 26 O LIG 1 -9.478 0.452 -1.873 0.00 0.00 -0.141 OA ATOM 27 O LIG 1 -10.150 -0.768 0.226 0.00 0.00 -0.141 OA BRANCH 25 28 ATOM 28 N LIG 1 -9.316 1.639 0.387 0.00 0.00 -0.173 NA ATOM 29 C LIG 1 -10.460 2.513 0.049 0.00 0.00 +0.132 C ATOM 30 C LIG 1 -9.154 1.500 1.851 0.00 0.00 +0.132 C ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 16 17 ENDBRANCH 12 16 ENDBRANCH 2 7 BRANCH 1 31 ATOM 31 O LIG 1 4.662 -1.190 0.007 0.00 0.00 -0.450 OA BRANCH 31 33 ATOM 32 C LIG 1 6.493 0.025 0.955 0.00 0.00 +0.082 A ATOM 33 C LIG 1 5.949 -0.715 -0.102 0.00 0.00 +0.141 A ATOM 34 C LIG 1 6.685 -0.900 -1.276 0.00 0.00 +0.050 A ATOM 35 C LIG 1 7.980 -0.384 -1.363 0.00 0.00 +0.042 A ATOM 36 C LIG 1 8.524 0.310 -0.285 0.00 0.00 +0.124 A ATOM 37 F LIG 1 9.770 0.792 -0.377 0.00 0.00 -0.205 F ATOM 38 C LIG 1 7.797 0.516 0.880 0.00 0.00 +0.055 A BRANCH 32 42 ATOM 39 C LIG 1 5.229 3.340 1.313 0.00 0.00 +0.030 C ATOM 40 C LIG 1 4.369 2.081 1.167 0.00 0.00 +0.099 C ATOM 41 N LIG 1 4.660 1.088 2.230 0.00 0.00 -0.287 N ATOM 42 C LIG 1 5.738 0.203 2.205 0.00 0.00 +0.251 C ATOM 43 O LIG 1 6.098 -0.473 3.166 0.00 0.00 -0.270 OA ATOM 44 C LIG 1 3.928 1.229 3.507 0.00 0.00 +0.099 C ATOM 45 C LIG 1 4.641 2.176 4.477 0.00 0.00 +0.030 C ATOM 46 C LIG 1 2.466 1.655 3.287 0.00 0.00 +0.182 C ATOM 47 O LIG 1 2.369 2.786 2.412 0.00 0.00 -0.376 OA ATOM 48 C LIG 1 2.872 2.440 1.117 0.00 0.00 +0.182 C ENDBRANCH 32 42 ENDBRANCH 31 33 ENDBRANCH 1 31 TORSDOF 9