REMARK Name = BDB023633 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.153 -0.923 0.622 0.00 0.00 +0.195 C ATOM 2 N LIG 1 1.930 0.296 0.336 0.00 0.00 -0.256 N ATOM 3 C LIG 1 1.175 1.443 0.542 0.00 0.00 +0.250 C ATOM 4 O LIG 1 1.553 2.599 0.544 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.188 1.030 0.862 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.305 1.815 1.099 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -2.526 1.183 1.418 0.00 0.00 -0.007 A ATOM 8 C LIG 1 -2.544 -0.232 1.479 0.00 0.00 +0.045 A ATOM 9 C LIG 1 -1.390 -0.987 1.244 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.456 -2.322 1.313 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -0.206 -0.352 0.938 0.00 0.00 +0.054 A ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 1.679 -1.752 1.803 0.00 0.00 +0.007 A ATOM 13 C LIG 1 1.762 -3.155 1.731 0.00 0.00 +0.010 A ATOM 14 C LIG 1 2.226 -3.909 2.813 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.602 -3.271 3.991 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 3.172 -4.199 5.323 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 2.512 -1.887 4.099 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.048 -1.134 3.017 0.00 0.00 +0.010 A ENDBRANCH 1 12 BRANCH 1 19 ATOM 19 O LIG 1 0.896 -1.693 -0.553 0.00 0.00 -0.343 OA BRANCH 19 20 ATOM 20 C LIG 1 1.966 -1.900 -1.456 0.00 0.00 +0.196 C BRANCH 20 22 ATOM 21 C LIG 1 2.300 -4.190 -2.394 0.00 0.00 +0.012 C ATOM 22 C LIG 1 1.591 -3.047 -2.363 0.00 0.00 -0.026 C BRANCH 22 23 ATOM 23 C LIG 1 0.375 -2.844 -3.220 0.00 0.00 +0.188 C BRANCH 23 24 ATOM 24 O LIG 1 0.661 -1.877 -4.220 0.00 0.00 -0.391 OA ATOM 25 H LIG 1 1.471 -2.175 -4.668 0.00 0.00 +0.210 HD ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 1 19 BRANCH 2 26 ATOM 26 C LIG 1 3.390 0.359 0.388 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 C LIG 1 4.049 0.780 -0.913 0.00 0.00 +0.059 A ATOM 28 N LIG 1 4.628 -0.202 -1.656 0.00 0.00 -0.257 NA ATOM 29 C LIG 1 5.217 0.156 -2.824 0.00 0.00 +0.130 A ATOM 30 C LIG 1 5.267 1.457 -3.297 0.00 0.00 +0.070 A ATOM 31 C LIG 1 4.681 2.454 -2.523 0.00 0.00 +0.022 A ATOM 32 C LIG 1 4.067 2.114 -1.317 0.00 0.00 +0.026 A BRANCH 30 33 ATOM 33 C LIG 1 5.904 1.753 -4.540 0.00 0.00 +0.101 C ATOM 34 N LIG 1 6.425 1.984 -5.551 0.00 0.00 -0.191 NA ENDBRANCH 30 33 ENDBRANCH 26 27 ENDBRANCH 2 26 BRANCH 7 35 ATOM 35 C LIG 1 -3.784 2.026 1.642 0.00 0.00 +0.134 C BRANCH 35 36 ATOM 36 C LIG 1 -4.297 2.320 0.242 0.00 0.00 +0.095 A ATOM 37 N LIG 1 -4.473 3.641 -0.145 0.00 0.00 -0.237 NA ATOM 38 C LIG 1 -4.913 3.590 -1.382 0.00 0.00 +0.199 A ATOM 39 N LIG 1 -5.044 2.301 -1.810 0.00 0.00 -0.339 N ATOM 40 C LIG 1 -5.489 1.899 -3.119 0.00 0.00 +0.150 C ATOM 41 C LIG 1 -4.676 1.476 -0.787 0.00 0.00 +0.113 A ENDBRANCH 35 36 BRANCH 35 42 ATOM 42 C LIG 1 -4.899 1.409 2.515 0.00 0.00 +0.043 C ATOM 43 C LIG 1 -4.500 1.179 3.970 0.00 0.00 +0.007 C ENDBRANCH 35 42 BRANCH 35 44 ATOM 44 O LIG 1 -3.391 3.254 2.280 0.00 0.00 -0.378 OA ATOM 45 H LIG 1 -3.763 3.950 1.699 0.00 0.00 +0.211 HD ENDBRANCH 35 44 ENDBRANCH 7 35 TORSDOF 13