REMARK Name = BDB022422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.653 0.220 2.599 0.00 0.00 -0.018 A ATOM 2 C LIG 1 2.570 -0.846 2.689 0.00 0.00 +0.013 A ATOM 3 C LIG 1 3.699 -0.792 3.523 0.00 0.00 -0.035 A ATOM 4 C LIG 1 3.884 0.356 4.309 0.00 0.00 +0.004 A ATOM 5 C LIG 1 2.985 1.420 4.245 0.00 0.00 +0.001 A ATOM 6 C LIG 1 1.882 1.352 3.395 0.00 0.00 +0.008 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -1.709 0.012 -0.094 0.00 0.00 +0.069 A ATOM 8 C LIG 1 -1.873 0.399 1.240 0.00 0.00 +0.145 A ATOM 9 F LIG 1 -3.098 0.715 1.690 0.00 0.00 -0.204 F ATOM 10 C LIG 1 -0.796 0.469 2.122 0.00 0.00 +0.048 A ATOM 11 C LIG 1 0.497 0.150 1.687 0.00 0.00 -0.015 A ATOM 12 C LIG 1 0.658 -0.236 0.345 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.429 -0.305 -0.538 0.00 0.00 +0.027 A BRANCH 7 15 ATOM 14 C LIG 1 -2.954 -0.411 -2.219 0.00 0.00 +0.241 C ATOM 15 N LIG 1 -2.864 -0.023 -0.904 0.00 0.00 -0.280 N ATOM 16 H LIG 1 -3.726 0.225 -0.429 0.00 0.00 +0.155 HD ATOM 17 O LIG 1 -2.061 -0.852 -2.932 0.00 0.00 -0.271 OA BRANCH 14 19 ATOM 18 C LIG 1 -5.157 0.709 -2.537 0.00 0.00 -0.007 C ATOM 19 C LIG 1 -4.331 -0.325 -2.771 0.00 0.00 +0.064 C BRANCH 18 20 ATOM 20 C LIG 1 -6.542 0.813 -3.107 0.00 0.00 +0.111 C BRANCH 20 21 ATOM 21 N LIG 1 -7.535 0.916 -2.022 0.00 0.00 -0.299 NA BRANCH 21 23 ATOM 22 C LIG 1 -8.280 2.428 -0.188 0.00 0.00 +0.020 C ATOM 23 C LIG 1 -7.683 2.320 -1.588 0.00 0.00 +0.081 C ENDBRANCH 21 23 BRANCH 21 24 ATOM 24 C LIG 1 -8.833 0.356 -2.445 0.00 0.00 +0.081 C ATOM 25 C LIG 1 -8.836 -1.169 -2.388 0.00 0.00 +0.020 C ENDBRANCH 21 24 ENDBRANCH 20 21 ENDBRANCH 18 20 ENDBRANCH 14 19 ENDBRANCH 7 15 ENDBRANCH 1 11 BRANCH 3 26 ATOM 26 C LIG 1 4.688 -1.944 3.645 0.00 0.00 +0.102 C ATOM 27 C LIG 1 4.387 -3.255 2.914 0.00 0.00 +0.022 C BRANCH 26 28 ATOM 28 C LIG 1 6.154 -1.530 3.497 0.00 0.00 +0.225 C ATOM 29 N LIG 1 6.745 -1.122 2.347 0.00 0.00 -0.268 N ATOM 30 H LIG 1 7.719 -0.895 2.482 0.00 0.00 +0.156 HD ATOM 31 O LIG 1 6.892 -1.567 4.497 0.00 0.00 -0.275 OA BRANCH 29 32 ATOM 32 C LIG 1 6.256 -0.910 1.082 0.00 0.00 +0.147 A ATOM 33 N LIG 1 5.010 -1.123 0.667 0.00 0.00 -0.158 NA ATOM 34 N LIG 1 5.014 -0.758 -0.625 0.00 0.00 -0.280 N ATOM 35 H LIG 1 4.151 -0.827 -1.152 0.00 0.00 +0.189 HD ATOM 36 C LIG 1 6.232 -0.335 -1.063 0.00 0.00 +0.041 A ATOM 37 C LIG 1 7.065 -0.419 0.024 0.00 0.00 +0.068 A BRANCH 36 38 ATOM 38 C LIG 1 6.554 0.142 -2.501 0.00 0.00 +0.037 C ATOM 39 C LIG 1 7.960 0.053 -3.032 0.00 0.00 +0.010 C ATOM 40 C LIG 1 7.370 1.393 -2.693 0.00 0.00 +0.010 C ENDBRANCH 36 38 ENDBRANCH 29 32 ENDBRANCH 26 28 ENDBRANCH 3 26 TORSDOF 11