REMARK Name = BDB053997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.218 -0.968 1.558 0.00 0.00 +0.240 C ATOM 2 N LIG 1 -5.731 -1.503 0.369 0.00 0.00 -0.280 N ATOM 3 C LIG 1 -5.099 -2.832 0.451 0.00 0.00 +0.189 C ATOM 4 C LIG 1 -3.695 -2.710 1.056 0.00 0.00 +0.069 C ATOM 5 C LIG 1 -2.913 -1.591 0.391 0.00 0.00 -0.040 A ATOM 6 C LIG 1 -3.566 -0.599 -0.370 0.00 0.00 -0.023 A ATOM 7 C LIG 1 -2.803 0.418 -0.965 0.00 0.00 +0.051 A ATOM 8 C LIG 1 -1.418 0.482 -0.790 0.00 0.00 +0.121 A ATOM 9 C LIG 1 -0.783 -0.492 -0.020 0.00 0.00 +0.046 A ATOM 10 C LIG 1 -1.526 -1.520 0.569 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -5.066 -0.635 -0.601 0.00 0.00 +0.144 C ATOM 12 O LIG 1 -6.113 -1.522 2.650 0.00 0.00 -0.271 OA ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 -7.892 0.563 0.603 0.00 0.00 +0.005 C ATOM 14 C LIG 1 -6.913 0.340 1.493 0.00 0.00 +0.067 C BRANCH 13 17 ATOM 15 C LIG 1 -10.390 3.296 -0.421 0.00 0.00 +0.035 C ATOM 16 C LIG 1 -9.609 2.024 -0.344 0.00 0.00 -0.030 C ATOM 17 C LIG 1 -8.630 1.803 0.546 0.00 0.00 -0.004 C ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 3 18 ATOM 18 C LIG 1 -5.998 -3.893 1.093 0.00 0.00 +0.326 C ATOM 19 O LIG 1 -7.206 -4.004 0.940 0.00 0.00 -0.249 OA BRANCH 18 20 ATOM 20 O LIG 1 -5.332 -4.818 1.816 0.00 0.00 -0.479 OA ATOM 21 H LIG 1 -6.052 -5.375 2.182 0.00 0.00 +0.295 HD ENDBRANCH 18 20 ENDBRANCH 3 18 BRANCH 8 22 ATOM 22 O LIG 1 -0.817 1.530 -1.430 0.00 0.00 -0.492 OA BRANCH 22 23 ATOM 23 C LIG 1 0.579 1.751 -1.211 0.00 0.00 +0.235 C BRANCH 23 24 ATOM 24 C LIG 1 1.418 0.961 -2.212 0.00 0.00 +0.100 C BRANCH 24 25 ATOM 25 C LIG 1 2.871 1.181 -2.014 0.00 0.00 +0.086 A ATOM 26 C LIG 1 3.768 1.892 -2.775 0.00 0.00 +0.126 A ATOM 27 C LIG 1 3.686 2.680 -4.016 0.00 0.00 +0.088 C ATOM 28 O LIG 1 4.986 1.803 -2.171 0.00 0.00 -0.441 OA ATOM 29 C LIG 1 4.789 1.023 -1.043 0.00 0.00 +0.220 A ATOM 30 N LIG 1 3.523 0.641 -0.930 0.00 0.00 -0.214 NA BRANCH 29 31 ATOM 31 C LIG 1 5.826 0.683 -0.128 0.00 0.00 +0.063 C ATOM 32 C LIG 1 7.091 1.106 -0.293 0.00 0.00 -0.019 C BRANCH 32 33 ATOM 33 C LIG 1 8.283 0.832 0.604 0.00 0.00 +0.009 C ATOM 34 C LIG 1 9.462 0.350 -0.246 0.00 0.00 +0.012 C BRANCH 33 35 ATOM 35 C LIG 1 8.042 -0.078 1.831 0.00 0.00 +0.007 C BRANCH 35 36 ATOM 36 C LIG 1 7.779 -1.563 1.539 0.00 0.00 -0.003 C ATOM 37 C LIG 1 9.021 -2.431 1.680 0.00 0.00 +0.004 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 29 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 8 22 TORSDOF 12