REMARK Name = BDB027095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.612 1.198 -0.721 0.00 0.00 +0.186 C ATOM 2 O LIG 1 -1.917 2.237 -0.124 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 6 ATOM 3 C LIG 1 3.075 0.353 0.839 0.00 0.00 +0.061 A ATOM 4 C LIG 1 1.856 0.192 0.155 0.00 0.00 +0.059 A ATOM 5 C LIG 1 0.773 1.058 0.309 0.00 0.00 +0.011 A ATOM 6 C LIG 1 -0.283 0.594 -0.550 0.00 0.00 +0.044 A ATOM 7 C LIG 1 0.197 -0.542 -1.181 0.00 0.00 +0.095 A ATOM 8 C LIG 1 0.910 2.136 1.210 0.00 0.00 +0.011 A ATOM 9 C LIG 1 2.104 2.304 1.923 0.00 0.00 +0.001 A ATOM 10 N LIG 1 1.474 -0.774 -0.748 0.00 0.00 -0.359 N ATOM 11 H LIG 1 2.075 -1.546 -1.020 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 3.170 1.423 1.743 0.00 0.00 +0.015 A BRANCH 3 15 ATOM 13 N LIG 1 5.458 -0.182 0.910 0.00 0.00 -0.309 N ATOM 14 H LIG 1 5.600 0.817 0.983 0.00 0.00 +0.149 HD ATOM 15 C LIG 1 4.184 -0.612 0.597 0.00 0.00 +0.246 C ATOM 16 O LIG 1 3.943 -1.709 0.101 0.00 0.00 -0.270 OA BRANCH 13 17 ATOM 17 C LIG 1 6.612 -0.980 0.532 0.00 0.00 +0.132 C BRANCH 17 18 ATOM 18 C LIG 1 7.855 -0.632 1.355 0.00 0.00 +0.178 C BRANCH 18 20 ATOM 19 C LIG 1 9.146 -2.609 1.062 0.00 0.00 +0.194 C ATOM 20 O LIG 1 9.046 -1.211 0.821 0.00 0.00 -0.381 OA ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 3 15 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 C LIG 1 -2.640 0.504 -1.657 0.00 0.00 +0.156 C BRANCH 21 22 ATOM 22 C LIG 1 -2.358 0.817 -3.121 0.00 0.00 -0.023 A ATOM 23 C LIG 1 -2.359 -0.218 -4.071 0.00 0.00 +0.005 A ATOM 24 C LIG 1 -2.099 0.049 -5.416 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -1.847 1.354 -5.833 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -1.862 2.395 -4.907 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -2.121 2.131 -3.561 0.00 0.00 +0.005 A ENDBRANCH 21 22 BRANCH 21 28 ATOM 28 N LIG 1 -4.024 0.929 -1.328 0.00 0.00 -0.303 NA ATOM 29 H LIG 1 -3.983 1.903 -1.013 0.00 0.00 +0.123 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.688 0.101 -0.317 0.00 0.00 +0.086 C BRANCH 30 31 ATOM 31 C LIG 1 -4.155 0.262 1.116 0.00 0.00 +0.051 C BRANCH 31 32 ATOM 32 C LIG 1 -4.931 -0.583 2.105 0.00 0.00 -0.028 A ATOM 33 C LIG 1 -6.122 -0.148 2.712 0.00 0.00 +0.046 A ATOM 34 CL LIG 1 -6.798 1.408 2.384 0.00 0.00 -0.083 Cl ATOM 35 C LIG 1 -6.807 -0.970 3.610 0.00 0.00 +0.040 A ATOM 36 C LIG 1 -6.311 -2.236 3.904 0.00 0.00 +0.042 A ATOM 37 CL LIG 1 -7.156 -3.252 5.007 0.00 0.00 -0.083 Cl ATOM 38 C LIG 1 -5.136 -2.689 3.312 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -4.450 -1.868 2.415 0.00 0.00 +0.006 A ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 21 28 ENDBRANCH 1 21 TORSDOF 11