REMARK Name = BDB026774 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.670 -0.819 -0.669 0.00 0.00 +0.209 C ATOM 2 C LIG 1 -0.135 -1.169 -1.956 0.00 0.00 +0.250 C ATOM 3 O LIG 1 0.338 -2.005 -2.729 0.00 0.00 -0.272 OA ATOM 4 N LIG 1 -1.359 -0.503 -2.146 0.00 0.00 -0.258 N ATOM 5 C LIG 1 -1.920 0.307 -1.034 0.00 0.00 +0.145 C ATOM 6 C LIG 1 -0.773 1.005 -0.248 0.00 0.00 +0.174 C ATOM 7 O LIG 1 0.082 0.014 0.320 0.00 0.00 -0.357 OA ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 -2.884 -0.487 -0.143 0.00 0.00 -0.024 A ATOM 9 C LIG 1 -4.032 0.153 0.363 0.00 0.00 +0.007 A ATOM 10 C LIG 1 -4.930 -0.526 1.192 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -4.693 -1.855 1.524 0.00 0.00 +0.041 A ATOM 12 CL LIG 1 -5.795 -2.693 2.545 0.00 0.00 -0.084 Cl ATOM 13 C LIG 1 -3.566 -2.509 1.035 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -2.667 -1.830 0.207 0.00 0.00 +0.007 A ENDBRANCH 5 8 BRANCH 6 15 ATOM 15 C LIG 1 -1.237 1.977 0.823 0.00 0.00 -0.017 A ATOM 16 C LIG 1 -1.304 1.606 2.176 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.756 2.507 3.142 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.145 3.789 2.764 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -2.704 4.900 3.952 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.085 4.178 1.428 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -1.634 3.276 0.461 0.00 0.00 +0.007 A ENDBRANCH 6 15 BRANCH 4 22 ATOM 22 C LIG 1 -2.126 -0.637 -3.367 0.00 0.00 +0.055 A ATOM 23 C LIG 1 -3.488 -0.322 -3.445 0.00 0.00 +0.134 A ATOM 24 N LIG 1 -4.254 -0.387 -4.565 0.00 0.00 -0.261 NA ATOM 25 C LIG 1 -3.647 -0.806 -5.689 0.00 0.00 +0.111 A ATOM 26 C LIG 1 -2.310 -1.147 -5.742 0.00 0.00 +0.021 A ATOM 27 C LIG 1 -1.550 -1.054 -4.573 0.00 0.00 +0.026 A ENDBRANCH 4 22 BRANCH 1 28 ATOM 28 C LIG 1 2.041 -0.247 -1.087 0.00 0.00 +0.076 C BRANCH 28 32 ATOM 29 C LIG 1 4.982 -0.692 2.029 0.00 0.00 +0.088 A ATOM 30 C LIG 1 4.893 -1.655 1.021 0.00 0.00 +0.027 A ATOM 31 C LIG 1 3.946 -1.501 0.008 0.00 0.00 +0.005 A ATOM 32 C LIG 1 3.085 -0.393 0.000 0.00 0.00 -0.044 A ATOM 33 C LIG 1 3.175 0.553 1.032 0.00 0.00 +0.005 A ATOM 34 C LIG 1 4.120 0.405 2.048 0.00 0.00 +0.027 A BRANCH 29 36 ATOM 35 C LIG 1 7.632 -0.131 2.663 0.00 0.00 +0.200 C ATOM 36 S LIG 1 6.177 -0.895 3.328 0.00 0.00 -0.006 S ATOM 37 O LIG 1 5.734 -0.106 4.462 0.00 0.00 -0.170 OA ATOM 38 O LIG 1 6.435 -2.316 3.467 0.00 0.00 -0.170 OA ENDBRANCH 29 36 ENDBRANCH 28 32 ENDBRANCH 1 28 TORSDOF 6