REMARK Name = BDB019515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.577 -0.709 -1.724 0.00 0.00 -0.222 N ATOM 2 C LIG 1 2.471 -0.270 -1.029 0.00 0.00 +0.075 A ATOM 3 C LIG 1 1.440 -1.181 -1.315 0.00 0.00 +0.017 A ATOM 4 C LIG 1 0.198 -0.966 -0.677 0.00 0.00 +0.048 A ATOM 5 C LIG 1 0.021 0.133 0.190 0.00 0.00 +0.037 A ATOM 6 C LIG 1 1.035 1.057 0.452 0.00 0.00 +0.033 A ATOM 7 C LIG 1 1.963 -2.139 -2.258 0.00 0.00 -0.023 A ATOM 8 C LIG 1 1.251 -3.280 -2.896 0.00 0.00 +0.046 C ATOM 9 C LIG 1 2.274 0.834 -0.170 0.00 0.00 +0.051 A ATOM 10 C LIG 1 3.290 -1.818 -2.469 0.00 0.00 +0.116 A ENDROOT BRANCH 6 11 ATOM 11 N LIG 1 0.829 2.131 1.305 0.00 0.00 -0.327 N ATOM 12 C LIG 1 -0.522 2.689 1.512 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -0.471 4.208 1.800 0.00 0.00 +0.103 C ATOM 14 N LIG 1 0.393 4.621 2.926 0.00 0.00 -0.302 NA ATOM 15 C LIG 1 -0.371 4.810 4.156 0.00 0.00 +0.105 C ATOM 16 C LIG 1 1.495 3.658 3.140 0.00 0.00 +0.103 C ATOM 17 C LIG 1 1.945 2.915 1.861 0.00 0.00 +0.120 C ENDBRANCH 6 11 BRANCH 4 18 ATOM 18 C LIG 1 -0.938 -1.896 -0.859 0.00 0.00 +0.245 C ATOM 19 N LIG 1 -2.133 -1.291 -1.181 0.00 0.00 -0.307 N ATOM 20 H LIG 1 -2.087 -0.347 -1.556 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -0.793 -3.104 -0.722 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 -3.274 -2.082 -1.587 0.00 0.00 +0.149 C BRANCH 22 23 ATOM 23 C LIG 1 -4.540 -1.310 -1.393 0.00 0.00 +0.075 A ATOM 24 C LIG 1 -4.679 -0.018 -2.130 0.00 0.00 +0.257 A ATOM 25 O LIG 1 -3.778 0.424 -2.837 0.00 0.00 -0.267 OA ATOM 26 N LIG 1 -5.859 0.666 -1.965 0.00 0.00 -0.326 N ATOM 27 H LIG 1 -5.927 1.540 -2.473 0.00 0.00 +0.169 HD ATOM 28 C LIG 1 -6.888 0.261 -1.149 0.00 0.00 +0.019 A ATOM 29 C LIG 1 -8.082 1.158 -1.054 0.00 0.00 +0.063 C ATOM 30 C LIG 1 -6.769 -0.897 -0.483 0.00 0.00 +0.067 A ATOM 31 C LIG 1 -5.584 -1.712 -0.643 0.00 0.00 +0.132 A BRANCH 31 32 ATOM 32 O LIG 1 -5.568 -2.874 0.098 0.00 0.00 -0.495 OA ATOM 33 C LIG 1 -6.232 -3.937 -0.587 0.00 0.00 +0.277 C ENDBRANCH 31 32 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 4 18 BRANCH 1 34 ATOM 34 S LIG 1 5.147 -0.068 -1.566 0.00 0.00 +0.061 S ATOM 35 O LIG 1 4.987 1.368 -1.705 0.00 0.00 -0.152 OA ATOM 36 O LIG 1 5.977 -0.816 -2.494 0.00 0.00 -0.152 OA BRANCH 34 37 ATOM 37 C LIG 1 5.804 -0.412 0.092 0.00 0.00 +0.112 C ATOM 38 C LIG 1 7.087 0.351 0.364 0.00 0.00 +0.034 C ATOM 39 C LIG 1 5.819 0.734 1.076 0.00 0.00 +0.034 C BRANCH 37 40 ATOM 40 C LIG 1 5.691 -1.846 0.502 0.00 0.00 +0.058 C BRANCH 40 42 ATOM 41 C LIG 1 3.623 -3.228 0.870 0.00 0.00 +0.004 C ATOM 42 C LIG 1 4.415 -2.204 1.213 0.00 0.00 -0.032 C ENDBRANCH 40 42 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 1 34 TORSDOF 9