REMARK Name = BDB011293 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.280 0.537 0.721 0.00 0.00 +0.054 A ATOM 2 N LIG 1 -1.315 -0.438 0.425 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.095 0.109 0.706 0.00 0.00 +0.057 A ATOM 4 C LIG 1 1.335 -0.307 0.678 0.00 0.00 +0.159 C ATOM 5 N LIG 1 1.958 0.913 1.298 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.003 1.921 1.586 0.00 0.00 +0.254 C ATOM 7 O LIG 1 1.165 3.030 2.069 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.266 1.361 1.220 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.625 1.658 1.229 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.373 1.110 1.419 0.00 0.00 +0.056 A ATOM 11 C LIG 1 4.298 0.085 1.718 0.00 0.00 +0.073 A ATOM 12 C LIG 1 5.679 0.361 1.759 0.00 0.00 +0.022 A ATOM 13 C LIG 1 6.160 1.645 1.520 0.00 0.00 +0.021 A ATOM 14 C LIG 1 5.260 2.665 1.249 0.00 0.00 +0.043 A ATOM 15 CL LIG 1 5.842 4.256 0.950 0.00 0.00 -0.083 Cl ATOM 16 C LIG 1 3.888 2.405 1.203 0.00 0.00 +0.044 A BRANCH 11 17 ATOM 17 C LIG 1 3.913 -1.245 2.088 0.00 0.00 +0.101 C ATOM 18 N LIG 1 3.617 -2.330 2.377 0.00 0.00 -0.191 NA ENDBRANCH 11 17 ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 1.876 -0.573 -0.717 0.00 0.00 -0.021 A ATOM 20 C LIG 1 2.477 -1.808 -1.016 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.997 -2.061 -2.288 0.00 0.00 +0.020 A ATOM 22 C LIG 1 2.921 -1.083 -3.276 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 3.562 -1.397 -4.840 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 2.328 0.146 -3.003 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.808 0.400 -1.731 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 -4.355 0.377 -0.690 0.00 0.00 +0.129 A ATOM 27 C LIG 1 -3.727 0.358 0.565 0.00 0.00 +0.040 A ATOM 28 C LIG 1 -4.515 0.175 1.709 0.00 0.00 +0.013 A ATOM 29 C LIG 1 -5.895 -0.015 1.599 0.00 0.00 +0.001 A ATOM 30 C LIG 1 -6.502 -0.026 0.344 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -5.731 0.164 -0.802 0.00 0.00 +0.046 A BRANCH 26 33 ATOM 32 C LIG 1 -3.594 1.918 -2.208 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -3.631 0.538 -1.844 0.00 0.00 -0.494 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 -1.615 -1.803 -0.014 0.00 0.00 +0.081 C ATOM 35 C LIG 1 -1.322 -2.027 -1.496 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -0.957 -2.872 0.859 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 6