REMARK Name = BDB003677 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -1.713 -3.148 -0.369 0.00 0.00 -0.264 OA ATOM 2 C LIG 1 -0.702 -2.484 -0.216 0.00 0.00 +0.286 A ATOM 3 C LIG 1 -0.559 -1.104 -0.812 0.00 0.00 +0.113 A ATOM 4 N LIG 1 0.528 -0.406 -0.683 0.00 0.00 -0.225 NA ATOM 5 C LIG 1 1.569 -0.955 0.030 0.00 0.00 +0.180 A ATOM 6 N LIG 1 1.534 -2.130 0.589 0.00 0.00 -0.151 NA ATOM 7 N LIG 1 0.408 -2.882 0.473 0.00 0.00 -0.240 N ATOM 8 H LIG 1 0.411 -3.797 0.909 0.00 0.00 +0.192 HD ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 2.800 -0.111 0.148 0.00 0.00 +0.021 A ATOM 10 C LIG 1 2.863 1.157 -0.449 0.00 0.00 +0.011 A ATOM 11 C LIG 1 4.017 1.934 -0.331 0.00 0.00 +0.001 A ATOM 12 C LIG 1 5.114 1.453 0.382 0.00 0.00 +0.000 A ATOM 13 C LIG 1 5.061 0.194 0.979 0.00 0.00 +0.001 A ATOM 14 C LIG 1 3.908 -0.586 0.863 0.00 0.00 +0.011 A ENDBRANCH 5 9 BRANCH 3 15 ATOM 15 C LIG 1 -1.748 -0.548 -1.552 0.00 0.00 +0.096 C BRANCH 15 16 ATOM 16 C LIG 1 -2.722 0.135 -0.624 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.861 -0.541 -0.163 0.00 0.00 +0.005 A ATOM 18 C LIG 1 -4.750 0.086 0.713 0.00 0.00 +0.020 A ATOM 19 C LIG 1 -4.502 1.390 1.135 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 -5.597 2.163 2.214 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -3.371 2.072 0.692 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.482 1.445 -0.184 0.00 0.00 +0.005 A ENDBRANCH 15 16 ENDBRANCH 3 15 TORSDOF 3