REMARK Name = BDB013340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.513 0.468 0.287 0.00 0.00 -0.285 N ATOM 2 C LIG 1 -0.178 -0.211 -0.837 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.731 -0.200 -0.731 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.227 1.212 -0.396 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.516 1.880 0.795 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.923 1.275 2.152 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.013 1.723 0.672 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.756 2.655 0.981 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.268 0.263 -2.230 0.00 0.00 -0.026 A ATOM 10 C LIG 1 0.350 -0.689 -3.266 0.00 0.00 +0.007 A ATOM 11 C LIG 1 0.744 -0.323 -4.555 0.00 0.00 +0.020 A ATOM 12 C LIG 1 1.059 1.004 -4.828 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 1.550 1.459 -6.413 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 0.980 1.964 -3.824 0.00 0.00 +0.020 A ATOM 15 C LIG 1 0.585 1.597 -2.534 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.376 -1.278 0.144 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.672 -2.041 1.086 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -2.317 -3.021 1.845 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -1.413 -3.935 2.990 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.676 -3.263 1.684 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.396 -2.519 0.752 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.752 -1.540 -0.009 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 2.005 0.279 0.434 0.00 0.00 +0.128 C BRANCH 23 24 ATOM 24 C LIG 1 2.594 -0.973 -0.233 0.00 0.00 +0.062 A ATOM 25 N LIG 1 3.434 -0.749 -1.278 0.00 0.00 -0.258 NA ATOM 26 C LIG 1 3.971 -1.814 -1.910 0.00 0.00 +0.111 A ATOM 27 C LIG 1 3.719 -3.124 -1.552 0.00 0.00 +0.020 A ATOM 28 C LIG 1 2.865 -3.353 -0.482 0.00 0.00 +0.003 A ATOM 29 C LIG 1 2.296 -2.270 0.186 0.00 0.00 +0.025 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 30 C LIG 1 1.879 -0.477 2.944 0.00 0.00 +0.009 C ATOM 31 C LIG 1 2.516 0.458 1.913 0.00 0.00 +0.009 C ATOM 32 C LIG 1 4.046 0.387 2.014 0.00 0.00 +0.009 C ENDBRANCH 23 31 ENDBRANCH 1 23 BRANCH 5 33 ATOM 33 C LIG 1 -1.831 3.405 0.814 0.00 0.00 +0.136 C BRANCH 33 34 ATOM 34 C LIG 1 -3.270 3.776 1.071 0.00 0.00 +0.306 C ATOM 35 O LIG 1 -4.269 3.144 0.776 0.00 0.00 -0.251 OA BRANCH 34 36 ATOM 36 O LIG 1 -3.384 4.989 1.650 0.00 0.00 -0.481 OA ATOM 37 H LIG 1 -4.350 5.124 1.742 0.00 0.00 +0.295 HD ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8