REMARK Name = BDB009629 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.317 -0.422 -0.089 0.00 0.00 -0.282 N ATOM 2 C LIG 1 -1.031 0.145 -0.310 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -1.896 0.140 0.985 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -1.678 -1.085 1.891 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -0.761 -2.187 1.336 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -1.456 -3.058 0.274 0.00 0.00 +0.021 C ATOM 7 C LIG 1 0.488 -1.560 0.702 0.00 0.00 +0.223 C ATOM 8 O LIG 1 1.586 -2.102 0.829 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.017 1.565 -0.890 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -0.394 2.630 -0.214 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -0.396 3.917 -0.755 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.027 4.155 -1.973 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.033 5.740 -2.639 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -1.654 3.115 -2.656 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.649 1.826 -2.118 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -3.380 0.374 0.707 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -4.149 -0.531 -0.041 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -5.500 -0.276 -0.287 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -6.421 -1.396 -1.213 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -6.106 0.876 0.207 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -5.355 1.781 0.953 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -4.003 1.532 1.202 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 1.419 -0.100 -1.047 0.00 0.00 +0.165 C BRANCH 23 24 ATOM 24 C LIG 1 2.674 0.296 -0.320 0.00 0.00 +0.248 A ATOM 25 O LIG 1 2.524 1.171 0.721 0.00 0.00 -0.336 OA ATOM 26 N LIG 1 3.803 1.433 1.211 0.00 0.00 -0.061 NA ATOM 27 C LIG 1 4.587 0.692 0.418 0.00 0.00 +0.175 A ATOM 28 N LIG 1 3.933 -0.008 -0.558 0.00 0.00 -0.194 NA BRANCH 27 29 ATOM 29 C LIG 1 6.129 0.648 0.587 0.00 0.00 +0.060 C ATOM 30 C LIG 1 7.008 0.568 -0.635 0.00 0.00 +0.012 C ATOM 31 C LIG 1 6.947 1.840 0.159 0.00 0.00 +0.012 C ENDBRANCH 27 29 ENDBRANCH 23 24 BRANCH 23 33 ATOM 32 C LIG 1 2.327 -0.768 -3.343 0.00 0.00 +0.006 C ATOM 33 C LIG 1 1.631 -1.236 -2.069 0.00 0.00 +0.029 C ENDBRANCH 23 33 ENDBRANCH 1 23 BRANCH 5 34 ATOM 34 C LIG 1 -0.285 -3.101 2.499 0.00 0.00 +0.136 C BRANCH 34 35 ATOM 35 C LIG 1 -1.405 -3.731 3.278 0.00 0.00 +0.306 C ATOM 36 O LIG 1 -2.092 -4.673 2.923 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 -1.632 -3.120 4.455 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 -2.368 -3.630 4.854 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9