REMARK Name = BDB064424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.163 0.923 -0.801 0.00 0.00 -0.314 N ATOM 2 C LIG 1 0.011 0.892 -1.504 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.901 1.633 -0.744 0.00 0.00 +0.148 A ATOM 4 C LIG 1 2.218 1.759 -1.234 0.00 0.00 +0.151 A ATOM 5 N LIG 1 2.517 1.154 -2.412 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.539 0.472 -3.040 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 1.998 -0.273 -4.511 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.293 2.112 0.396 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 0.257 0.281 -2.674 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -0.945 1.664 0.331 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 3.181 2.494 -0.534 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.844 2.671 0.411 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 4.543 1.995 -0.600 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.731 0.799 0.306 0.00 0.00 -0.029 A ATOM 15 C LIG 1 4.691 -0.502 -0.219 0.00 0.00 +0.020 A ATOM 16 C LIG 1 4.832 -1.603 0.625 0.00 0.00 +0.018 A ATOM 17 BR LIG 1 4.769 -3.349 -0.095 0.00 0.00 -0.050 Br ATOM 18 C LIG 1 5.013 -1.426 1.996 0.00 0.00 +0.015 A ATOM 19 C LIG 1 5.049 -0.137 2.527 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.905 0.970 1.688 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.416 0.313 -1.218 0.00 0.00 +0.134 C BRANCH 21 24 ATOM 22 C LIG 1 -5.394 -0.674 0.524 0.00 0.00 +0.144 C ATOM 23 C LIG 1 -4.109 0.172 0.711 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -3.059 -0.516 -0.136 0.00 0.00 +0.020 C ATOM 25 C LIG 1 -3.572 -1.905 -0.441 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -2.325 -1.748 0.376 0.00 0.00 +0.016 C ATOM 27 C LIG 1 -4.900 -2.098 0.230 0.00 0.00 +0.038 C BRANCH 22 28 ATOM 28 O LIG 1 -6.194 -0.621 1.701 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -6.940 -1.234 1.571 0.00 0.00 +0.210 HD ENDBRANCH 22 28 BRANCH 23 30 ATOM 30 O LIG 1 -3.695 0.172 2.074 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -4.520 0.031 2.583 0.00 0.00 +0.210 HD ENDBRANCH 23 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7