REMARK Name = BDB004861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.091 0.971 1.996 0.00 0.00 +0.138 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.085 1.510 1.004 0.00 0.00 -0.029 A ATOM 3 C LIG 1 1.235 1.025 0.989 0.00 0.00 +0.028 A ATOM 4 C LIG 1 2.173 1.500 0.060 0.00 0.00 +0.034 A ATOM 5 C LIG 1 1.773 2.459 -0.869 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.461 2.942 -0.870 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.463 2.469 0.060 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 3.475 0.956 0.123 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.625 0.277 0.857 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 4.570 1.321 -0.638 0.00 0.00 +0.248 C ATOM 11 O LIG 1 4.631 2.225 -1.462 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 5.809 0.535 -0.377 0.00 0.00 +0.038 A ATOM 13 C LIG 1 5.766 -0.836 -0.095 0.00 0.00 +0.034 A ATOM 14 C LIG 1 6.954 -1.539 0.136 0.00 0.00 +0.060 A ATOM 15 CL LIG 1 6.825 -3.226 0.489 0.00 0.00 -0.082 Cl ATOM 16 C LIG 1 8.187 -0.879 0.074 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 9.687 -1.688 0.353 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 8.229 0.485 -0.227 0.00 0.00 +0.022 A ATOM 19 C LIG 1 7.045 1.189 -0.458 0.00 0.00 +0.014 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 -1.762 -0.208 1.456 0.00 0.00 -0.324 N ATOM 21 H LIG 1 -1.161 -0.690 0.792 0.00 0.00 +0.148 HD BRANCH 20 25 ATOM 22 C LIG 1 -5.631 -1.965 -0.877 0.00 0.00 +0.063 A ATOM 23 C LIG 1 -4.951 -0.874 -0.296 0.00 0.00 +0.088 A ATOM 24 C LIG 1 -3.698 -1.126 0.297 0.00 0.00 +0.041 A ATOM 25 C LIG 1 -3.025 -0.018 0.857 0.00 0.00 +0.130 A ATOM 26 N LIG 1 -3.568 1.208 0.873 0.00 0.00 -0.220 NA ATOM 27 C LIG 1 -4.760 1.345 0.296 0.00 0.00 +0.223 A ATOM 28 C LIG 1 -3.176 -2.445 0.321 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -3.864 -3.506 -0.252 0.00 0.00 +0.002 A ATOM 30 N LIG 1 -5.467 0.376 -0.294 0.00 0.00 -0.235 NA ATOM 31 C LIG 1 -5.087 -3.264 -0.854 0.00 0.00 +0.015 A BRANCH 22 35 ATOM 32 N LIG 1 -7.538 -0.606 -1.632 0.00 0.00 -0.325 N ATOM 33 H LIG 1 -7.090 0.206 -1.217 0.00 0.00 +0.145 HD ATOM 34 H LIG 1 -8.447 -0.516 -2.062 0.00 0.00 +0.145 HD ATOM 35 C LIG 1 -6.963 -1.839 -1.550 0.00 0.00 +0.244 C ATOM 36 O LIG 1 -7.537 -2.814 -2.025 0.00 0.00 -0.270 OA ENDBRANCH 22 35 ENDBRANCH 20 25 ENDBRANCH 1 20 TORSDOF 6