REMARK Name = BDB019185 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.544 0.506 -1.306 0.00 0.00 +0.252 C ATOM 2 C LIG 1 0.628 -0.958 -1.749 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -0.693 -1.119 -2.480 0.00 0.00 +0.179 C ATOM 4 C LIG 1 -1.656 -0.236 -1.687 0.00 0.00 +0.186 C ATOM 5 O LIG 1 -0.845 0.723 -0.963 0.00 0.00 -0.345 OA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -2.553 -1.072 -0.743 0.00 0.00 +0.186 C ATOM 7 C LIG 1 -3.518 -0.262 0.087 0.00 0.00 +0.026 A ATOM 8 C LIG 1 -3.563 -0.244 1.469 0.00 0.00 -0.031 A ATOM 9 C LIG 1 -4.589 0.616 1.962 0.00 0.00 +0.031 A ATOM 10 C LIG 1 -5.280 1.196 0.929 0.00 0.00 +0.079 A ATOM 11 CL LIG 1 -6.594 2.292 1.064 0.00 0.00 -0.076 Cl ATOM 12 C LIG 1 -2.613 -1.082 2.255 0.00 0.00 +0.064 C ATOM 13 C LIG 1 -1.394 -1.406 1.386 0.00 0.00 +0.165 C ATOM 14 S LIG 1 -4.732 0.724 -0.602 0.00 0.00 -0.079 S ATOM 15 O LIG 1 -1.779 -1.953 0.114 0.00 0.00 -0.368 OA ENDBRANCH 4 6 BRANCH 1 20 ATOM 16 C LIG 1 4.478 0.835 1.558 0.00 0.00 +0.129 A ATOM 17 C LIG 1 3.147 1.086 1.196 0.00 0.00 +0.058 A ATOM 18 C LIG 1 2.060 1.817 1.744 0.00 0.00 +0.033 A ATOM 19 C LIG 1 0.995 1.688 0.880 0.00 0.00 +0.091 A ATOM 20 N LIG 1 1.377 0.866 -0.161 0.00 0.00 -0.303 N ATOM 21 C LIG 1 2.699 0.518 0.009 0.00 0.00 +0.148 A ATOM 22 N LIG 1 3.428 -0.245 -0.828 0.00 0.00 -0.218 NA ATOM 23 C LIG 1 4.687 -0.411 -0.376 0.00 0.00 +0.225 A ATOM 24 N LIG 1 5.241 0.078 0.748 0.00 0.00 -0.220 NA BRANCH 16 25 ATOM 25 N LIG 1 5.072 1.340 2.705 0.00 0.00 -0.343 N ATOM 26 H LIG 1 6.082 1.284 2.639 0.00 0.00 +0.144 HD ATOM 27 H LIG 1 4.692 2.219 3.029 0.00 0.00 +0.144 HD ENDBRANCH 16 25 ENDBRANCH 1 20 BRANCH 2 28 ATOM 28 O LIG 1 1.698 -1.253 -2.653 0.00 0.00 -0.385 OA ATOM 29 H LIG 1 2.522 -1.027 -2.167 0.00 0.00 +0.210 HD ENDBRANCH 2 28 BRANCH 3 30 ATOM 30 O LIG 1 -0.547 -0.596 -3.813 0.00 0.00 -0.386 OA ATOM 31 H LIG 1 0.327 -0.924 -4.115 0.00 0.00 +0.210 HD ENDBRANCH 3 30 TORSDOF 5