REMARK Name = BDB009710 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.598 0.866 -0.429 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -1.053 -0.003 0.698 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.435 0.386 1.282 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.471 1.896 1.500 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -2.251 2.672 0.195 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -2.024 4.151 0.595 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -1.008 2.186 -0.556 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.486 2.959 -1.365 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.053 -1.492 0.333 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -1.802 -1.983 -0.749 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -1.788 -3.344 -1.064 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -1.031 -4.226 -0.297 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -1.006 -5.899 -0.692 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -0.288 -3.760 0.784 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.300 -2.399 1.099 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.775 -0.345 2.578 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -3.892 -1.198 2.616 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -4.216 -1.887 3.785 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -5.587 -2.926 3.812 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -3.439 -1.739 4.931 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.328 -0.898 4.907 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -1.997 -0.206 3.740 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.679 0.465 -1.101 0.00 0.00 +0.092 C BRANCH 23 25 ATOM 24 C LIG 1 0.735 1.259 -3.616 0.00 0.00 +0.006 C ATOM 25 C LIG 1 0.510 0.144 -2.606 0.00 0.00 +0.020 C ENDBRANCH 23 25 BRANCH 23 26 ATOM 26 C LIG 1 1.881 1.377 -0.745 0.00 0.00 +0.131 C BRANCH 26 27 ATOM 27 N LIG 1 3.187 0.667 -0.868 0.00 0.00 -0.179 NA BRANCH 27 28 ATOM 28 S LIG 1 3.606 -0.486 0.301 0.00 0.00 +0.034 S ATOM 29 O LIG 1 5.003 -0.316 0.638 0.00 0.00 -0.158 OA ATOM 30 O LIG 1 2.584 -0.460 1.330 0.00 0.00 -0.158 OA BRANCH 28 31 ATOM 31 C LIG 1 3.432 -2.044 -0.605 0.00 0.00 +0.142 C ATOM 32 C LIG 1 4.311 -2.091 -1.848 0.00 0.00 +0.033 C ATOM 33 C LIG 1 3.754 -3.213 0.324 0.00 0.00 +0.033 C ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 34 ATOM 34 C LIG 1 4.271 1.417 -1.542 0.00 0.00 +0.106 C ATOM 35 C LIG 1 4.724 2.619 -0.729 0.00 0.00 +0.022 C ENDBRANCH 27 34 ENDBRANCH 26 27 ENDBRANCH 23 26 ENDBRANCH 1 23 BRANCH 5 36 ATOM 36 C LIG 1 -3.485 2.630 -0.742 0.00 0.00 +0.136 C BRANCH 36 37 ATOM 37 C LIG 1 -3.461 1.605 -1.849 0.00 0.00 +0.306 C ATOM 38 O LIG 1 -4.088 0.556 -1.809 0.00 0.00 -0.251 OA BRANCH 37 39 ATOM 39 O LIG 1 -2.691 1.945 -2.902 0.00 0.00 -0.481 OA ATOM 40 H LIG 1 -2.138 2.747 -2.774 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 12