REMARK Name = BDB020340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.779 -2.840 -0.073 0.00 0.00 +0.408 C ATOM 2 N LIG 1 2.494 -2.302 -0.075 0.00 0.00 -0.263 N ATOM 3 C LIG 1 2.132 -1.425 -1.207 0.00 0.00 +0.143 C ATOM 4 C LIG 1 2.414 0.038 -0.803 0.00 0.00 +0.179 C ATOM 5 N LIG 1 1.637 0.371 0.422 0.00 0.00 -0.286 N ATOM 6 C LIG 1 0.261 0.622 0.233 0.00 0.00 +0.233 C ATOM 7 O LIG 1 -0.271 0.393 -0.855 0.00 0.00 -0.274 OA ATOM 8 C LIG 1 2.017 -0.493 1.554 0.00 0.00 +0.127 C ATOM 9 C LIG 1 1.797 -1.983 1.182 0.00 0.00 +0.130 C ATOM 10 O LIG 1 4.541 -2.742 -1.031 0.00 0.00 -0.226 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 2.366 1.058 -1.968 0.00 0.00 +0.235 C ATOM 12 N LIG 1 3.131 0.701 -3.067 0.00 0.00 -0.309 N ATOM 13 H LIG 1 3.830 -0.022 -2.958 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 1.788 2.141 -1.906 0.00 0.00 -0.274 OA BRANCH 12 15 ATOM 15 C LIG 1 3.348 1.633 -4.152 0.00 0.00 +0.146 C BRANCH 15 16 ATOM 16 C LIG 1 4.565 2.446 -3.837 0.00 0.00 +0.007 A ATOM 17 S LIG 1 6.106 1.972 -4.420 0.00 0.00 -0.100 S ATOM 18 C LIG 1 6.873 3.294 -3.655 0.00 0.00 +0.045 A ATOM 19 C LIG 1 5.978 4.090 -2.975 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.645 3.600 -3.081 0.00 0.00 +0.013 A ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 4 11 BRANCH 6 21 ATOM 21 C LIG 1 -0.515 1.171 1.474 0.00 0.00 +0.141 C BRANCH 21 22 ATOM 22 N LIG 1 -1.954 1.420 1.219 0.00 0.00 -0.303 NA ATOM 23 H LIG 1 -2.361 1.887 2.027 0.00 0.00 +0.123 HD BRANCH 22 24 ATOM 24 C LIG 1 -2.775 0.255 0.861 0.00 0.00 +0.054 C ATOM 25 C LIG 1 -2.806 -0.856 1.913 0.00 0.00 +0.019 C ATOM 26 C LIG 1 -3.644 -2.064 1.469 0.00 0.00 +0.010 C ATOM 27 C LIG 1 -4.756 -1.751 0.446 0.00 0.00 -0.015 C ATOM 28 C LIG 1 -5.889 -2.789 0.554 0.00 0.00 +0.091 C ATOM 29 N LIG 1 -6.525 -2.705 -0.762 0.00 0.00 -0.298 NA ATOM 30 C LIG 1 -5.413 -2.721 -1.714 0.00 0.00 +0.085 C ATOM 31 C LIG 1 -4.305 -1.922 -1.026 0.00 0.00 +0.023 C ATOM 32 C LIG 1 -5.289 -0.322 0.686 0.00 0.00 +0.010 C ATOM 33 C LIG 1 -4.207 0.764 0.596 0.00 0.00 +0.019 C BRANCH 29 34 ATOM 34 C LIG 1 -7.481 -3.785 -1.018 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 C LIG 1 -8.708 -3.724 -0.131 0.00 0.00 -0.033 A ATOM 36 C LIG 1 -9.103 -4.843 0.618 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -10.245 -4.791 1.419 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -11.007 -3.625 1.478 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -10.627 -2.508 0.736 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -9.486 -2.559 -0.067 0.00 0.00 +0.005 A ENDBRANCH 34 35 ENDBRANCH 29 34 ENDBRANCH 22 24 ENDBRANCH 21 22 BRANCH 21 41 ATOM 41 C LIG 1 0.139 2.458 2.029 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 0.516 3.567 1.036 0.00 0.00 +0.003 C BRANCH 42 43 ATOM 43 C LIG 1 -0.607 4.033 0.109 0.00 0.00 +0.015 C BRANCH 43 44 ATOM 44 C LIG 1 -0.166 5.170 -0.822 0.00 0.00 +0.081 C BRANCH 44 45 ATOM 45 N LIG 1 0.098 6.400 -0.065 0.00 0.00 -0.314 NA ATOM 46 H LIG 1 -0.744 6.635 0.461 0.00 0.00 +0.122 HD BRANCH 45 47 ATOM 47 C LIG 1 0.467 7.528 -0.929 0.00 0.00 +0.047 C ATOM 48 C LIG 1 1.885 7.378 -1.484 0.00 0.00 +0.023 C ATOM 49 C LIG 1 0.374 8.816 -0.106 0.00 0.00 +0.023 C ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 41 42 ENDBRANCH 21 41 ENDBRANCH 6 21 BRANCH 1 50 ATOM 50 O LIG 1 4.087 -3.475 1.123 0.00 0.00 -0.410 OA BRANCH 50 57 ATOM 51 C LIG 1 9.452 -5.358 1.475 0.00 0.00 +0.044 C ATOM 52 C LIG 1 8.052 -4.807 1.402 0.00 0.00 -0.046 A ATOM 53 C LIG 1 7.734 -3.501 1.851 0.00 0.00 -0.026 A ATOM 54 C LIG 1 8.786 -2.589 2.433 0.00 0.00 +0.045 C ATOM 55 C LIG 1 6.400 -3.054 1.745 0.00 0.00 +0.086 A ATOM 56 CL LIG 1 5.942 -1.474 2.301 0.00 0.00 -0.079 Cl ATOM 57 C LIG 1 5.420 -3.892 1.197 0.00 0.00 +0.152 A ATOM 58 C LIG 1 5.727 -5.181 0.775 0.00 0.00 +0.048 A ATOM 59 C LIG 1 7.041 -5.630 0.872 0.00 0.00 +0.007 A ENDBRANCH 50 57 ENDBRANCH 1 50 TORSDOF 16